diff --git a/scripts/ch_elchem.py b/scripts/ch_elchem.py index 6e9ff5d..8b9c07f 100644 --- a/scripts/ch_elchem.py +++ b/scripts/ch_elchem.py @@ -1,47 +1,80 @@ #!/usr/bin env python3 -from formulasheet import * +from formulary import * from scipy.constants import gas_constant, Avogadro, elementary_charge Faraday = Avogadro * elementary_charge @np.vectorize -def fbutler_volmer_left(ac, z, eta, T): +def fbutler_volmer_anode(ac, z, eta, T): return np.exp((1-ac)*z*Faraday*eta/(gas_constant*T)) @np.vectorize -def fbutler_volmer_right(ac, z, eta, T): +def fbutler_volmer_cathode(ac, z, eta, T): return -np.exp(-ac*z*Faraday*eta/(gas_constant*T)) def fbutler_volmer(ac, z, eta, T): - return fbutler_volmer_left(ac, z, eta, T) + fbutler_volmer_right(ac, z, eta, T) + return fbutler_volmer_anode(ac, z, eta, T) + fbutler_volmer_cathode(ac, z, eta, T) def butler_volmer(): fig, ax = plt.subplots(figsize=size_half_third) - ax.set_xlabel("$\\eta$") - ax.set_ylabel("$i/i_0$") + ax.set_xlabel("$\\eta$ [V]") + ax.set_ylabel("$j/j_0$") etas = np.linspace(-0.1, 0.1, 400) T = 300 z = 1.0 # other a - alpha2, alpha3 = 0.2, 0.8 + ac2, ac3 = 0.2, 0.8 i2 = fbutler_volmer(0.2, z, etas, T) i3 = fbutler_volmer(0.8, z, etas, T) - ax.plot(etas, i2, color="blue", linestyle="dashed", label=f"$\\alpha={alpha2}$") - ax.plot(etas, i3, color="green", linestyle="dashed", label=f"$\\alpha={alpha3}$") + ax.plot(etas, i2, color="blue", linestyle="dashed", label=f"$\\alpha_\\text{{C}}={ac2}$") + ax.plot(etas, i3, color="green", linestyle="dashed", label=f"$\\alpha_\\text{{C}}={ac3}$") # 0.5 ac = 0.5 - irel_left = fbutler_volmer_left(ac, z, etas, T) - irel_right = fbutler_volmer_right(ac, z, etas, T) - ax.plot(etas, irel_left, color="gray") - ax.plot(etas, irel_right, color="gray") - ax.plot(etas, irel_right + irel_left, color="black", label=f"$\\alpha=0.5$") + irel_anode = fbutler_volmer_anode(ac, z, etas, T) + irel_cathode = fbutler_volmer_cathode(ac, z, etas, T) + ax.plot(etas, irel_anode, color="gray") + ax.plot(etas, irel_cathode, color="gray") + ax.plot(etas, irel_cathode + irel_anode, color="black", label=f"$\\alpha_\\text{{C}}=0.5$") ax.grid() ax.legend() ylim = 6 ax.set_ylim(-ylim, ylim) return fig +@np.vectorize +def ftafel_anode(ac, z, eta, T): + return 10**((1-ac)*z*Faraday*eta/(gas_constant*T*np.log(10))) + +@np.vectorize +def ftafel_cathode(ac, z, eta, T): + return -10**(-ac*z*Faraday*eta/(gas_constant*T*np.log(10))) + +def tafel(): + i0 = 1 + ac = 0.2 + z = 1 + T = 300 + eta_max = 0.2 + etas = np.linspace(-eta_max, eta_max, 400) + i = np.abs(fbutler_volmer(ac, z, etas ,T)) + iright = i0 * np.abs(ftafel_cathode(ac, z, etas, T)) + ileft = i0 * ftafel_anode(ac, z, etas, T) + + fig, ax = plt.subplots(figsize=size_half_third) + ax.set_xlabel("$\\eta$ [V]") + ax.set_ylabel("$\\log_{10}\\left(\\frac{|j|}{j_0}\\right)$") + # ax.set_ylabel("$\\log_{10}\\left(|j|/j_0\\right)$") + ax.set_yscale("log") + # ax.plot(etas, linear, label="Tafel slope") + ax.plot(etas[etas >= 0], ileft[etas >= 0], linestyle="dashed", color="gray", label="Tafel Approximation") + ax.plot(etas[etas <= 0], iright[etas <= 0], linestyle="dashed", color="gray") + ax.plot(etas, i, label=f"Butler-Volmer $\\alpha_\\text{{C}}={ac:.1f}$") + ax.legend() + ax.grid() + return fig + if __name__ == '__main__': export(butler_volmer(), "ch_butler_volmer") + export(tafel(), "ch_tafel") diff --git a/scripts/cm_phonons.py b/scripts/cm_phonons.py index 7219a63..5d6487a 100644 --- a/scripts/cm_phonons.py +++ b/scripts/cm_phonons.py @@ -1,5 +1,5 @@ #!/usr/bin env python3 -from formulasheet import * +from formulary import * def fone_atom_basis(q, a, M, C1, C2): return np.sqrt(4*C1/M * (np.sin(q*a/2)**2 + C2/C1 * np.sin(q*a)**2)) diff --git a/scripts/distributions.py b/scripts/distributions.py index 2164dcb..3e49df3 100644 --- a/scripts/distributions.py +++ b/scripts/distributions.py @@ -1,5 +1,5 @@ from numpy import fmax -from formulasheet import * +from formulary import * import itertools diff --git a/scripts/formulasheet.py b/scripts/formulasheet.py deleted file mode 100644 index c6be793..0000000 --- a/scripts/formulasheet.py +++ /dev/null @@ -1,71 +0,0 @@ -#!/usr/bin env python3 -import os -import matplotlib.pyplot as plt -import numpy as np -import math -import scipy as scp - -if __name__ == "__main__": # make relative imports work as described here: https://peps.python.org/pep-0366/#proposed-change - if __package__ is None: - __package__ = "formulasheet" - import sys - filepath = os.path.realpath(os.path.abspath(__file__)) - sys.path.insert(0, os.path.dirname(os.path.dirname(filepath))) - -from util.mpl_colorscheme import set_mpl_colorscheme -import util.colorschemes as cs -# SET THE COLORSCHEME -# hard white and black -# cs.p_gruvbox["fg0"] = "#000000" -# cs.p_gruvbox["bg0"] = "#ffffff" -COLORSCHEME = cs.gruvbox_dark() -# print(COLORSCHEME) -# COLORSCHEME = cs.GRUVBOX_DARK - -tex_src_path = "../src/" -img_out_dir = os.path.join(tex_src_path, "img") -filetype = ".pdf" -skipasserts = False - -full = 8 -size_half_half = (full/2, full/2) -size_third_half = (full/3, full/2) -size_half_third = (full/2, full/3) - -def assert_directory(): - if not skipasserts: - assert os.path.abspath(".").endswith("scripts"), "Please run from the `scripts` directory" - -def texvar(var, val, math=True): - s = "$" if math else "" - s += f"\\{var} = {val}" - if math: s += "$" - return s - -def export(fig, name, notightlayout=False): - assert_directory() - filename = os.path.join(img_out_dir, name + filetype) - if not notightlayout: - fig.tight_layout() - fig.savefig(filename) #, bbox_inches="tight") - -@np.vectorize -def smooth_step(x: float, left_edge: float, right_edge: float): - x = (x - left_edge) / (right_edge - left_edge) - if x <= 0: return 0. - elif x >= 1: return 1. - else: return 3*(x*2) - 2*(x**3) - - -# run even when imported -set_mpl_colorscheme(COLORSCHEME) - -if __name__ == "__main__": - assert_directory() - s = \ - """% This file was generated by scripts/formulasheet.py\n% Do not edit it directly, changes will be overwritten\n""" + cs.generate_latex_colorscheme(COLORSCHEME) - filename = os.path.join(tex_src_path, "util/colorscheme.tex") - print(f"Writing tex colorscheme to {filename}") - with open(filename, "w") as file: - file.write(s) - diff --git a/scripts/qubits.py b/scripts/qubits.py index e6b2595..9b725e2 100644 --- a/scripts/qubits.py +++ b/scripts/qubits.py @@ -1,4 +1,4 @@ -from formulasheet import * +from formulary import * import scqubits as scq import qutip as qt diff --git a/scripts/readme.md b/scripts/readme.md index 4e9571b..bfc5912 100644 --- a/scripts/readme.md +++ b/scripts/readme.md @@ -1,9 +1,16 @@ # Scripts Put all scripts that generate plots or tex files here. +You can run all files at once using `make scripts` ## Plots For plots with `matplotlib`: -1. import `plot.py` +1. import `formulary.py` 2. use one of the preset figsizes 3. save the image using the `export` function in the `if __name__ == '__main__'` part +## Colorscheme +To ensure a uniform look of the tex source and the python plots, +the tex and matplotlib colorschemes are both handled in `formulary.py`. +Set the `COLORSCHEME` variable to the desired colors. +Importing `formulary.py` will automatically apply the colors to matplotlib, +and running it will generate `util/colorscheme.tex` for LaTeX. diff --git a/scripts/stat-mech.py b/scripts/stat-mech.py index 9661d0d..18c1c34 100644 --- a/scripts/stat-mech.py +++ b/scripts/stat-mech.py @@ -1,5 +1,5 @@ #!/usr/bin env python3 -from formulasheet import * +from formulary import * def flennard_jones(r, epsilon, sigma): return 4 * epsilon * ((sigma/r)**12 - (sigma/r)**6) diff --git a/scripts/util/colorschemes.py b/scripts/util/colorschemes.py index fdb6fb1..753a072 100644 --- a/scripts/util/colorschemes.py +++ b/scripts/util/colorschemes.py @@ -65,7 +65,7 @@ p_gruvbox = { "alt-gray": "#7c6f64", } -def grubox_light(): +def gruvbox_light(): GRUVBOX_LIGHT = { "fg0": p_gruvbox["fg0-hard"], "bg0": p_gruvbox["bg0-hard"] } \ | {f"fg{n}": p_gruvbox[f"fg{n}"] for n in range(1,5)} \ | {f"bg{n}": p_gruvbox[f"bg{n}"] for n in range(1,5)} \ @@ -177,14 +177,3 @@ def stupid(): | { f"fg-{n}": brightness(c, 2.0) for n,c in p_stupid.items() } return LEGACY -# UTILITY -def color_latex_def(name, color): - # name = name.replace("-", "_") - color = color.strip("#") - return "\\definecolor{" + name + "}{HTML}{" + color + "}" - -def generate_latex_colorscheme(palette, variant="light"): - s = "" - for n, c in palette.items(): - s += color_latex_def(n, c) + "\n" - return s diff --git a/src/ch/ch.tex b/src/ch/ch.tex index da2b008..c1fc103 100644 --- a/src/ch/ch.tex +++ b/src/ch/ch.tex @@ -7,305 +7,3 @@ \ger{Periodensystem} ]{ptable} \drawPeriodicTable - -\Section[ - \eng{Electrochemistry} - \ger{Elektrochemie} -]{el} - - \eng[std_cell]{standard cell potential} - \ger[std_cell]{Standardzellpotential} - \eng[electrode_pot]{electrode potential} - \ger[electrode_pot]{Elektrodenpotential} - \begin{formula}{chemical_potential} - \desc{Chemical potential}{of species $i$\\Energy involved when the particle number changes}{\QtyRef{gibbs_free_energy}, \QtyRef{amount}} - \desc[german]{Chemisches Potential}{der Spezies $i$\\Involvierte Energie, wenn sich die Teilchenzahl ändert}{} - \quantity{\mu}{\joule\per\mol;\joule}{is} - \eq{ - \mu_i \equiv \pdv{G}{n_i}_{n_j\neq n_i,p,T} - } - \end{formula} - - \begin{formula}{standard_chemical_potential} - \desc{Standard chemical potential}{In equilibrium}{\QtyRef{chemical_potential}, \ConstRef{universal_gas}, \QtyRef{temperature}, \QtyRef{activity}} - \desc[german]{Standard chemisches Potential}{}{} - \eq{\mu_i = \mu_i^\theta + RT \Ln{a_i}} - \end{formula} - - \begin{formula}{chemical_equilibrium} - \desc{Chemical equilibrium}{}{\QtyRef{chemical_potential}, \QtyRef{stoichiometric_coefficient}} - \desc[german]{Chemisches Gleichgewicht}{}{} - \eq{\sum_\text{\GT{products}} \nu_i \mu_i = \sum_\text{\GT{educts}} \nu_i \mu_i} - \end{formula} - - \begin{formula}{activity} - \desc{Activity}{relative activity}{\QtyRef{chemical_potential}, \QtyRef{standard_chemical_potential}, \ConstRef{universal_gas}, \QtyRef{temperature}} - \desc[german]{Aktivität}{Relative Aktivität}{} - \quantity{a}{}{s} - \eq{a_i = \Exp{\frac{\mu_i-\mu_i^\theta}{RT}}} - \end{formula} - - \begin{formula}{electrochemical_potential} - \desc{Electrochemical potential}{Chemical potential with electrostatic contributions}{\QtyRef{chemical_potential}, $z$ valency (charge), \ConstRef{faraday}, \QtyRef{electric_scalar_potential} (Galvani Potential)} - \desc[german]{Elektrochemisches Potential}{Chemisches Potential mit elektrostatischen Enegiebeiträgen}{\QtyRef{chemical_potential}, $z$ Ladungszahl, \ConstRef{faraday}, \QtyRef{electric_scalar_potential} (Galvanisches Potential)} - \quantity{\muecp}{\joule\per\mol;\joule}{is} - \eq{\muecp_i \equiv \mu_i + z_i F \phi} - \end{formula} - - \begin{formula}{nernst_equation} - \desc{Nernst equation}{Elektrode potential for a half-cell reaction}{$E$ electrode potential, $E^\theta$ \gt{std_cell}, \ConstRef{universal_gas}, \ConstRef{temperature}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \QtyRef{activity}, \QtyRef{stoichiometric_coefficient}} - \desc[german]{Nernst-Gleichung}{Elektrodenpotential für eine Halbzellenreaktion}{} - \eq{E = E^\theta + \frac{RT}{zF} \Ln{\frac{ \left(\prod_{i}(a_i)^{\abs{\nu_i}}\right)_\text{oxidized}}{\left(\prod_{i}(a_i)^{\abs{\nu_i}}\right)_\text{reduced}}}} - \end{formula} - - \begin{formula}{cell} - \desc{Electrochemical cell}{}{} - \desc[german]{Elektrochemische Zelle}{}{} - \ttxt{ - \eng{ - \begin{itemize} - \item Electrolytic cell: Uses electrical energy to force a chemical reaction - \item Galvanic cell: Produces electrical energy through a chemical reaction - \end{itemize} - } - \ger{ - \begin{itemize} - \item Elektrolytische Zelle: Nutzt elektrische Energie um eine Reaktion zu erzwingen - \item Galvanische Zelle: Produziert elektrische Energie durch eine chemische Reaktion - \end{itemize} - } - } - \end{formula} - \begin{formula}{standard_cell_potential} - \desc{Standard cell potential}{}{$\Delta_\txR G^\theta$ standard \qtyRef{gibbs_free_energy} of reaction, $n$ number of electrons, \ConstRef{faraday}} - \desc[german]{Standard Zellpotential}{}{$\Delta_\txR G^\theta$ Standard \qtyRef{gibbs_free_energy} der Reaktion, $n$ Anzahl der Elektronen, \ConstRef{faraday}} - \eq{E^\theta_\text{rev} = \frac{-\Delta_\txR G^\theta}{nF}} - \end{formula} - - \begin{formula}{she} - \desc{Standard hydrogen electrode (SHE)}{}{} - \desc[german]{Standard Wasserstoffelektrode}{}{} - \ttxt{ - \eng{Defined as reference for measuring half-cell potententials} - \ger{Definiert als Referenz für Messungen von Potentialen von Halbzellen} - } - $a_{\ce{H+}} =1 \, (\text{pH} = 0)$, $p_{\ce{H2}} = \SI{100}{\kilo\pascal}$ - \end{formula} - - \eng[galvanic]{galvanic} - \ger[galvanic]{galvanisch} - \eng[electrolytic]{electrolytic} - \ger[electrolytic]{electrolytisch} - \begin{formula}{cell_efficiency} - \desc{Thermodynamic cell efficiency}{}{$P$ \fqEqRef{ed:el:power}} - \desc[german]{Thermodynamische Zelleffizienz}{}{} - \eq{ - \eta_\text{cell} &= \frac{P_\text{obtained}}{P_\text{maximum}} = \frac{E_\text{cell}}{E_\text{cell,rev}} & & \text{\gt{galvanic}} \\ - \eta_\text{cell} &= \frac{P_\text{minimum}}{P_\text{applied}} = \frac{E_\text{cell,rev}}{E_\text{cell}} & & \text{\gt{electrolytic}} - } - \end{formula} - - \Subsection[ - \eng{Ionic conduction in electrolytes} - \ger{Ionische Leitung in Elektrolyten} - ]{ion_cond} - \eng[z]{charge number} - \ger[z]{Ladungszahl} - \eng[of_i]{of ion $i$} - \ger[of_i]{des Ions $i$} - - \begin{formula}{diffusion} - \desc{Diffusion}{caused by concentration gradients}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{diffusion_constant} \gt{of_i}, \QtyRef{concentration} \gt{of_i}} - \desc[german]{Diffusion}{durch Konzentrationsgradienten}{} - \eq{ i_\text{diff} = \sum_i -z_i F D_i \left(\odv{c_i}{x}\right) } - \end{formula} - - \begin{formula}{migration} - \desc{Migration}{caused by potential gradients}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, \QtyRef{mobility} \gt{of_i}, $\nabla\phi_\txs$ potential gradient in the solution} - \desc[german]{Migration}{durch Potentialgradienten}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, \QtyRef{mobility} \gt{of_i}, $\nabla\phi_\txs$ Potentialgradient in der Lösung} - \eq{ i_\text{mig} = \sum_i -z_i^2 F^2 \, c_i \, \mu_i \, \nabla\Phi_\txs } - \end{formula} - - \begin{formula}{convection} - \desc{Convection}{caused by pressure gradients}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, $v_i^\text{flow}$ \qtyRef{velocity} \gt{of_i} in flowing electrolyte} - \desc[german]{Convection}{durch Druckgradienten}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, $v_i^\text{flow}$ \qtyRef{velocity} \gt{of_i} im fliessenden Elektrolyt} - \eq{ i_\text{conv} = \sum_i -z_i F \, c_i \, v_i^\text{flow} } - \end{formula} - - \begin{formula}{ionic_conductivity} - \desc{Ionic conductivity}{}{\ConstRef{faraday}, $z_i$, $c_i$, $\mu_i$ charge number, \qtyRef{concentration} and \qtyRef{mobility} of the positive (+) and negative (-) ions} - \desc[german]{Ionische Leitfähigkeit}{}{\ConstRef{faraday}, $z_i$, $c_i$, $\mu_i$ Ladungszahl, \qtyRef{concentration} und \qtyRef{mobility} der positiv (+) und negativ geladenen Ionen} - \quantity{\kappa}{\per\ohm\cm=\siemens\per\cm}{} - \eq{\kappa = F^2 \left(z_+^2 \, c_+ \, \mu_+ + z_-^2 \, c_- \, \mu_-\right)} - \end{formula} - - \begin{formula}{ionic_resistance} - \desc{Ohmic resistance of ionic current flow}{}{$L$ \qtyRef{length}, $A$ \qtyRef{area}, \QtyRef{ionic_conductivity}} - \desc[german]{Ohmscher Widerstand für Ionen-Strom}{}{} - \eq{R_\Omega = \frac{L}{A\,\kappa}} - \end{formula} - - \begin{formula}{ionic_mobility} - \desc{Ionic mobility}{}{$v_\pm$ steady state drift \qtyRef{velocity}, $\phi$ \qtyRef{electric_scalar_potential}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \ConstRef{charge}, \QtyRef{viscosity}, $r_\pm$ ion radius} - \desc[german]{Ionische Moblilität}{}{} - \quantity{u_\pm}{\cm^2\mol\per\joule\s}{} - % \eq{u_\pm = - \frac{v_\pm}{\nabla \phi \,z_\pm F} = \frac{e}{6\pi F \eta_\text{dyn} \r_\pm}} - \end{formula} - - \begin{formula}{transference} - \desc{Transference number}{Ion transport number \\Fraction of the current carried by positive / negative ions}{$i_{+/-}$ current through positive/negative charges} - \desc[german]{Überführungszahl}{Anteil der positiv / negativ geladenen Ionen am Gesamtstrom}{$i_{+/-}$ Strom durch positive / negative Ladungn} - \eq{t_{+/-} = \frac{i_{+/-}}{i_+ + i_-}} - \end{formula} - - \eng[csalt]{electrolyte \qtyRef{concentration}} - \eng[csalt]{\qtyRef{concentration} des Elektrolyts} - \begin{formula}{molar_conductivity} - \desc{Molar conductivity}{}{\QtyRef{ionic_conductivity}, $c_\text{salt}$ \gt{csalt}} - \desc[german]{Molare Leitfähigkeit}{}{\QtyRef{ionic_conductivity}, $c_\text{salt}$ \gt{salt}} - \quantity{\Lambda_\txM}{\siemens\cm^2\per\mol=\ampere\cm^2\per\volt\mol}{ievs} - \eq{\Lambda_\txM = \frac{\kappa}{c_\text{salt}}} - \end{formula} - - \begin{formula}{kohlrausch_law} - \desc{Kohlrausch's law}{}{$\Lambda_\txM^0$ \qtyRef{molar_conductivity} at infinite dilution, $c_\text{salt}$ \gt{csalt}, $K$ \GT{constant}} - \desc[german]{}{}{$\Lambda_\txM^0$ \qtyRef{molar_conductivity} bei unendlicher Verdünnung, $\text{salt}$ \gt{csalt} $K$ \GT{constant}} - \eq{\Lambda_\txM = \Lambda_\txM^0 - K \sqrt{c_\text{salt}}} - \end{formula} - - % Electrolyte conductivity - \begin{formula}{molality} - \desc{Molality}{}{\QtyRef{amount} of the solute, \QtyRef{mass} of the solvent} - \desc[german]{Molalität}{}{\QtyRef{amount} des gelösten Stoffs, \QtyRef{mass} des Lösungsmittels} - \quantity{b}{\mol\per\kg}{} - \eq{b = \frac{n}{m}} - \end{formula} - - \begin{formula}{molarity} - \desc{Molarity}{\GT{see} \qtyRef{concentration}}{\QtyRef{amount} of the solute, \QtyRef{volume} of the solvent} - \desc[german]{Molarität}{}{\QtyRef{amount} des gelösten Stoffs, \QtyRef{volume} des Lösungsmittels} - \quantity{c}{\mol\per\litre}{} - \eq{c = \frac{n}{V}} - \end{formula} - - \begin{formula}{ionic_strength} - \desc{Ionic strength}{Measure of the electric field in a solution through solved ions}{\QtyRef{molality}, \QtyRef{molarity}, $z$ \qtyRef{charge_number}} - \desc[german]{Ionenstärke}{Maß eienr Lösung für die elektrische Feldstärke durch gelöste Ionen}{} - \quantity{I}{\mol\per\kg;\mol\per\litre}{} - \eq{I_b &= \frac{1}{2} \sum_i b_i z_i^2 \\ I_c &= \frac{1}{2} \sum_i c_i z_i^2} - \end{formula} - - \begin{formula}{debye_screening_length} - \desc{Debye screening length}{}{\ConstRef{avogadro}, \ConstRef{charge}, \QtyRef{ionic_strength}, \QtyRef{permittivity}, \ConstRef{boltzmann}, \QtyRef{temperature}} - \desc[german]{Debye-Länge / Abschirmlänge}{}{} - \eq{\lambda_\txD = \sqrt{\frac{\epsilon \kB T}{2\NA e^2 I_C}}} - \end{formula} - - \begin{formula}{mean_ionic_activity} - \desc{Mean ionic activity coefficient}{Accounts for decreased reactivity because ions must divest themselves of their ion cloud before reacting}{} - \desc[german]{Mittlerer ionischer Aktivitätskoeffizient}{Berücksichtigt dass Ionen sich erst von ihrer Ionenwolke lösen müssen, bevor sie reagieren können}{} - \quantity{\gamma}{}{s} - \eq{\gamma_\pm = \left(\gamma_+^{\nu_+} \, \gamma_-^{\nu_-}\right)^{\frac{1}{\nu_+ + \nu_-}}} - \end{formula} - - \begin{formula}{debye_hueckel_law} - \desc{Debye-Hückel limiting law}{For an infinitely dilute solution}{\QtyRef{mean_ionic_activity}, $A$ solvent dependant constant, $z$ \qtyRef{charge_number}, \QtyRef{ionic_strength} in [\si{\mol\per\kg}]} - \desc[german]{Debye-Hückel Gesetz}{Für eine unendlich verdünnte Lösung}{} - \eq{\Ln{\gamma_{\pm}} = -A \abs{z_+ \, z_-} \sqrt{I_b}} - \end{formula} - - \Subsection[ - \eng{Kinetics} - \ger{Kinetik} - ]{kin} - \begin{formula}{overpotential} - \desc{Overpotential}{}{$E_\text{electrode}$ potential at which the reaction starts $E_\text{ref}$ thermodynamic potential of the reaction} - \desc[german]{Überspannung}{}{$E_\text{electrode}$ Potential bei der die Reaktion beginnt, $E_\text{ref}$ thermodynamisches Potential der Reaktion} - \eq{\eta_\text{act} = E_\text{electrode} - E_\text{ref}} - \end{formula} - - \begin{formula}{activation_overpotential} - \desc{Activation overpotential}{}{} - \desc[german]{Aktivierungsüberspannung}{}{} - \eq{} - \end{formula} - - \begin{formula}{concentration_overpotential} - \desc{Concentration overpotential}{}{} - \desc[german]{Konzentrationsüberspannung}{}{} - \eq{\eta_\text{conc} = -\frac{RT}{(1-\alpha) nF} \ln \left(\frac{c_\text{ox}^0}{c_\text{ox}^\txS}\right)} - \end{formula} - - \begin{formula}{diffusion_overpotential} - \desc{Diffusionoverpotential}{}{} - \desc[german]{Diffusionsüberspannung}{}{} - \eq{} - \end{formula} - \begin{formula}{roughness_factor} - \desc{Roughness factor}{Surface area related to electrode geometry}{} - \eq{\rfactor} - \end{formula} - - \begin{formula}{butler_volmer} - \desc{Butler-Volmer equation}{Reaction kinetics near the equilibrium potentential} - {$j$ \qtyRef{current_density}, $j_0$ exchange current density, $\eta$ \fqEqRef{ch:el:kin:overpotential}, \QtyRef{temperature}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \ConstRef{universal_gas}, $\alpha_{\txc/\txa}$ cathodic/anodic charge transfer coefficient} - %Current through an electrode iof a unimolecular redox reaction with both anodic and cathodic reaction occuring on the same electrode - \desc[german]{Butler-Volmer-Gleichung}{Reaktionskinetik in der Nähe des Gleichgewichtspotentials} - {$j$ \qtyRef{current_density}, $j_0$ Austauschstromdichte, $\eta$ \fqEqRef{ch:el:kin:overpotential}, \QtyRef{temperature}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \ConstRef{universal_gas}, $\alpha_{\txc/\txa}$ Ladungstransferkoeffizient an der Kathode/Anode} - \begin{gather} - j = j_0 \,\rfactor\, \left[ \Exp{\frac{(1-a_\txc) z F \eta}{RT}} - \Exp{-\frac{\alpha_\txc z F \eta}{RT}}\right] - \intertext{\GT{with}} - \alpha_\txa = 1 - \alpha_\txc - \end{gather} - \separateEntries - \fig{img/ch_butler_volmer.pdf} - \end{formula} - - - -\Section[ - \eng{misc} - \ger{misc} -]{misc} - \begin{formula}{std_condition} - \desc{Standard temperature and pressure}{}{} - \desc[german]{Standardbedingungen}{}{} - \eq{ - T &= \SI{273.15}{\kelvin} = \SI{0}{\celsius} \\ - p &= \SI{100000}{\pascal} = \SI{1.000}{\bar} - } - \end{formula} - \begin{formula}{ph} - \desc{pH definition}{}{$a_{\ce{H+}}$ hyrdrogen ion \qtyRef{activity}} - \desc[german]{pH-Wert definition}{}{$a_{\ce{H+}}$ Wasserstoffionen-\qtyRef{activity}} - \eq{\pH = -\log_{10}(a_{\ce{H+}})} - \end{formula} - - \begin{formula}{ph_rt} - \desc{pH}{At room temperature \SI{25}{\celsius}}{} - \desc[german]{pH-Wert}{Bei Raumtemperatur \SI{25}{\celsius}}{} - \eq{ - \pH > 7 &\quad\tGT{basic} \\ - \pH < 7 &\quad\tGT{acidic} \\ - \pH = 7 &\quad\tGT{neutral} - } - \end{formula} - - \begin{formula}{covalent_bond} - \desc{Covalent bond}{}{} - \desc[german]{Kolvalente Bindung}{}{} - \ttxt{ - \eng{Bonds that involve sharing of electrons to form electron pairs between atoms.} - \ger{Bindungen zwischen Atomen die durch geteilte Elektronen, welche Elektronenpaare bilden, gebildet werden.} - } - \end{formula} - - \begin{formula}{grotthuss} - \desc{Grotthuß-mechanism}{}{} - \desc[german]{Grotthuß-Mechanismus}{}{} - \ttxt{ - \eng{The mobility of protons in aqueous solutions is much higher than that of other ions because they can "move" by breaking and reforming covalent bonds of water molecules.} - \ger{The Moblilität von Protononen in wässrigen Lösungen ist wesentlich größer als die anderer Ionen, da sie sich "bewegen" können indem die Wassertsoffbrückenbindungen gelöst und neu gebildet werden.} - } - \end{formula} - diff --git a/src/ch/el.tex b/src/ch/el.tex new file mode 100644 index 0000000..eb988a8 --- /dev/null +++ b/src/ch/el.tex @@ -0,0 +1,511 @@ +\Section[ + \eng{Electrochemistry} + \ger{Elektrochemie} +]{el} +\begin{formula}{chemical_potential} + \desc{Chemical potential}{of species $i$\\Energy involved when the particle number changes}{\QtyRef{gibbs_free_energy}, \QtyRef{amount}} + \desc[german]{Chemisches Potential}{der Spezies $i$\\Involvierte Energie, wenn sich die Teilchenzahl ändert}{} + \quantity{\mu}{\joule\per\mol;\joule}{is} + \eq{ + \mu_i \equiv \pdv{G}{n_i}_{n_j\neq n_i,p,T} + } +\end{formula} + +\begin{formula}{standard_chemical_potential} + \desc{Standard chemical potential}{In equilibrium}{\QtyRef{chemical_potential}, \ConstRef{universal_gas}, \QtyRef{temperature}, \QtyRef{activity}} + \desc[german]{Standard chemisches Potential}{}{} + \eq{\mu_i = \mu_i^\theta + RT \Ln{a_i}} +\end{formula} + +\begin{formula}{chemical_equilibrium} + \desc{Chemical equilibrium}{}{\QtyRef{chemical_potential}, \QtyRef{stoichiometric_coefficient}} + \desc[german]{Chemisches Gleichgewicht}{}{} + \eq{\sum_\text{\GT{products}} \nu_i \mu_i = \sum_\text{\GT{educts}} \nu_i \mu_i} +\end{formula} + +\begin{formula}{activity} + \desc{Activity}{relative activity}{\QtyRef{chemical_potential}, \QtyRef{standard_chemical_potential}, \ConstRef{universal_gas}, \QtyRef{temperature}} + \desc[german]{Aktivität}{Relative Aktivität}{} + \quantity{a}{}{s} + \eq{a_i = \Exp{\frac{\mu_i-\mu_i^\theta}{RT}}} +\end{formula} + +\begin{formula}{electrochemical_potential} + \desc{Electrochemical potential}{Chemical potential with electrostatic contributions}{\QtyRef{chemical_potential}, $z$ valency (charge), \ConstRef{faraday}, \QtyRef{electric_scalar_potential} (Galvani Potential)} + \desc[german]{Elektrochemisches Potential}{Chemisches Potential mit elektrostatischen Enegiebeiträgen}{\QtyRef{chemical_potential}, $z$ Ladungszahl, \ConstRef{faraday}, \QtyRef{electric_scalar_potential} (Galvanisches Potential)} + \quantity{\muecp}{\joule\per\mol;\joule}{is} + \eq{\muecp_i \equiv \mu_i + z_i F \phi} +\end{formula} + + +\Subsection[ + \eng{Electrochemical cell} + \ger{Elektrochemische Zelle} +]{cell} + \eng[galvanic]{galvanic} + \ger[galvanic]{galvanisch} + \eng[electrolytic]{electrolytic} + \ger[electrolytic]{electrolytisch} + + \begin{formula}{schematic} + \desc{Schematic}{}{} + \desc[german]{Aufbau}{}{} + \begin{tikzpicture} + \pgfmathsetmacro{\width}{3} + \pgfmathsetmacro{\height}{4} + \pgfmathsetmacro{\elWidth}{\width/9} + + \draw[thick] (0,0) rectangle (\width,\height); + \fill[bg-blue] (-2,-2) rectangle (2,0.5); + + % Electrodes + \draw[thick, red] (-1,2) -- (-1,-1.2); % Reference electrode + \draw[thick, green] (0,2) -- (0,-1); % Counter electrode + \draw[thick, gray] (1,2) -- (1,-1.5); % Working electrode + + % Labels + \node[left] at (-1,0) {Reference electrode}; + \node[left] at (0,-0.5) {Counter electrode}; + \node[right] at (1,-1) {Working electrode}; + \node[left] at (-2,-1.5) {Electrolyte}; + + % Potentiostat + \draw[thick] (-2.5,3) rectangle (2.5,4); + \node at (0,3.5) {Potentiostat}; + + % Wires + \draw[thick] (-1,2) -- (-1,3); + \draw[thick] (0,2) -- (0,3); + \draw[thick] (1,2) -- (1,3); + + % Ammeter and Voltmeter + \draw[thick] (-1,2) to[ammeter] (-1,3); + \draw[thick] (0,2) -- (0,3); + \draw[thick] (1,2) to[voltmeter] (1,3); + + % Connecting to potentiostat + \draw[thick] (-1,3.8) -- (-1,4); + \draw[thick] (1,3.8) -- (1,4); + \end{tikzpicture} + \end{formula} + + \begin{formula}{cell} + \desc{Electrochemical cell types}{}{} + \desc[german]{Arten der Elektrochemische Zelle}{}{} + \ttxt{ + \eng{ + \begin{itemize} + \item Electrolytic cell: Uses electrical energy to force a chemical reaction + \item Galvanic cell: Produces electrical energy through a chemical reaction + \end{itemize} + } + \ger{ + \begin{itemize} + \item Elektrolytische Zelle: Nutzt elektrische Energie um eine Reaktion zu erzwingen + \item Galvanische Zelle: Produziert elektrische Energie durch eine chemische Reaktion + \end{itemize} + } + } + \end{formula} + + % todo group together + \begin{formula}{faradaic} + \desc{Faradaic process}{}{} + \desc[german]{Faradäischer Prozess}{}{} + \ttxt{ + \eng{Charge transfers between the electrode bulk and the electrolyte.} + \ger{Ladung wird zwischen Elektrode und dem Elektrolyten transferiert.} + } + \end{formula} + \begin{formula}{non-faradaic} + \desc{Non-Faradaic (capacitive) process}{}{} + \desc[german]{Nicht-Faradäischer (kapazitiver) Prozess}{}{} + \ttxt{ + \eng{Charge is stored at the electrode-electrolyte interface.} + \ger{Ladung lagert sich am Elektrode-Elektrolyt Interface an.} + } + \end{formula} + + + \begin{formula}{electrode_potential} + \desc{Electrode potential}{}{} + \desc[german]{Elektrodenpotential}{}{} + \quantity{E}{\volt}{s} + \end{formula} + + \begin{formula}{standard_cell_potential} + \desc{Standard cell potential}{}{$\Delta_\txR G^\theta$ standard \qtyRef{gibbs_free_energy} of reaction, $n$ number of electrons, \ConstRef{faraday}} + \desc[german]{Standard Zellpotential}{}{$\Delta_\txR G^\theta$ Standard \qtyRef{gibbs_free_energy} der Reaktion, $n$ Anzahl der Elektronen, \ConstRef{faraday}} + \eq{E^\theta_\text{rev} = \frac{-\Delta_\txR G^\theta}{nF}} + \end{formula} + + + \begin{formula}{nernst_equation} + \desc{Nernst equation}{Electrode potential for a half-cell reaction}{\QtyRef{electrode_potential}, $E^\theta$ \secEqRef{standard_cell_potential}, \ConstRef{universal_gas}, \ConstRef{temperature}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \QtyRef{activity}, \QtyRef{stoichiometric_coefficient}} + \desc[german]{Nernst-Gleichung}{Elektrodenpotential für eine Halbzellenreaktion}{} + \eq{E = E^\theta + \frac{RT}{zF} \Ln{\frac{ \left(\prod_{i}(a_i)^{\abs{\nu_i}}\right)_\text{oxidized}}{\left(\prod_{i}(a_i)^{\abs{\nu_i}}\right)_\text{reduced}}}} + \end{formula} + + \begin{formula}{cell_efficiency} + \desc{Thermodynamic cell efficiency}{}{$P$ \fqEqRef{ed:el:power}} + \desc[german]{Thermodynamische Zelleffizienz}{}{} + \eq{ + \eta_\text{cell} &= \frac{P_\text{obtained}}{P_\text{maximum}} = \frac{E_\text{cell}}{E_\text{cell,rev}} & & \text{\gt{galvanic}} \\ + \eta_\text{cell} &= \frac{P_\text{minimum}}{P_\text{applied}} = \frac{E_\text{cell,rev}}{E_\text{cell}} & & \text{\gt{electrolytic}} + } + \end{formula} + + +\Subsection[ + \eng{Ionic conduction in electrolytes} + \ger{Ionische Leitung in Elektrolyten} +]{ion_cond} + \eng[z]{charge number} + \ger[z]{Ladungszahl} + \eng[of_i]{of ion $i$} + \ger[of_i]{des Ions $i$} + + \begin{formula}{diffusion} + \desc{Diffusion}{caused by concentration gradients}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{diffusion_constant} \gt{of_i}, \QtyRef{concentration} \gt{of_i}} + \desc[german]{Diffusion}{durch Konzentrationsgradienten}{} + \eq{ i_\text{diff} = \sum_i -z_i F D_i \left(\odv{c_i}{x}\right) } + \end{formula} + + \begin{formula}{migration} + \desc{Migration}{caused by potential gradients}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, \QtyRef{mobility} \gt{of_i}, $\nabla\phi_\txs$ potential gradient in the solution} + \desc[german]{Migration}{durch Potentialgradienten}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, \QtyRef{mobility} \gt{of_i}, $\nabla\phi_\txs$ Potentialgradient in der Lösung} + \eq{ i_\text{mig} = \sum_i -z_i^2 F^2 \, c_i \, \mu_i \, \nabla\Phi_\txs } + \end{formula} + + \begin{formula}{convection} + \desc{Convection}{caused by pressure gradients}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, $v_i^\text{flow}$ \qtyRef{velocity} \gt{of_i} in flowing electrolyte} + \desc[german]{Convection}{durch Druckgradienten}{$z_i$ \qtyRef{charge_number} \gt{of_i}, \ConstRef{faraday}, \QtyRef{concentration} \gt{of_i}, $v_i^\text{flow}$ \qtyRef{velocity} \gt{of_i} im fliessenden Elektrolyt} + \eq{ i_\text{conv} = \sum_i -z_i F \, c_i \, v_i^\text{flow} } + \end{formula} + + \begin{formula}{ionic_conductivity} + \desc{Ionic conductivity}{}{\ConstRef{faraday}, $z_i$, $c_i$, $\mu_i$ charge number, \qtyRef{concentration} and \qtyRef{mobility} of the positive (+) and negative (-) ions} + \desc[german]{Ionische Leitfähigkeit}{}{\ConstRef{faraday}, $z_i$, $c_i$, $\mu_i$ Ladungszahl, \qtyRef{concentration} und \qtyRef{mobility} der positiv (+) und negativ geladenen Ionen} + \quantity{\kappa}{\per\ohm\cm=\siemens\per\cm}{} + \eq{\kappa = F^2 \left(z_+^2 \, c_+ \, \mu_+ + z_-^2 \, c_- \, \mu_-\right)} + \end{formula} + + \begin{formula}{ionic_resistance} + \desc{Ohmic resistance of ionic current flow}{}{$L$ \qtyRef{length}, $A$ \qtyRef{area}, \QtyRef{ionic_conductivity}} + \desc[german]{Ohmscher Widerstand für Ionen-Strom}{}{} + \eq{R_\Omega = \frac{L}{A\,\kappa}} + \end{formula} + + \begin{formula}{ionic_mobility} + \desc{Ionic mobility}{}{$v_\pm$ steady state drift \qtyRef{velocity}, $\phi$ \qtyRef{electric_scalar_potential}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \ConstRef{charge}, \QtyRef{viscosity}, $r_\pm$ ion radius} + \desc[german]{Ionische Moblilität}{}{} + \quantity{u_\pm}{\cm^2\mol\per\joule\s}{} + \eq{u_\pm = - \frac{v_\pm}{\nabla \phi \,z_\pm F} = \frac{e}{6\pi F \eta_\text{dyn} r_\pm}} + \end{formula} + + \begin{formula}{stokes_friction} + \desc{Stokes's law}{Frictional force exerted on spherical objects moving in a viscous fluid at low Reynolds numbers}{$r$ particle radius, \QtyRef{viscosity}, $v$ particle \qtyRef{velocity}} + \desc[german]{Gesetz von Stokes}{Reibungskraft auf ein sphärisches Objekt in einer Flüssigkeit bei niedriger Reynolds-Zahl}{$r$ Teilchenradius, \QtyRef{viscosity}, $v$ Teilchengeschwindigkeit} + \eq{F_\txR = 6\pi\,r \eta v} + \end{formula} + + \begin{formula}{transference} + \desc{Transference number}{Ion transport number \\Fraction of the current carried by positive / negative ions}{$i_{+/-}$ current through positive/negative charges} + \desc[german]{Überführungszahl}{Anteil der positiv / negativ geladenen Ionen am Gesamtstrom}{$i_{+/-}$ Strom durch positive / negative Ladungn} + \eq{t_{+/-} = \frac{i_{+/-}}{i_+ + i_-}} + \end{formula} + + \eng[csalt]{electrolyte \qtyRef{concentration}} + \eng[csalt]{\qtyRef{concentration} des Elektrolyts} + \begin{formula}{molar_conductivity} + \desc{Molar conductivity}{}{\QtyRef{ionic_conductivity}, $c_\text{salt}$ \gt{csalt}} + \desc[german]{Molare Leitfähigkeit}{}{\QtyRef{ionic_conductivity}, $c_\text{salt}$ \gt{salt}} + \quantity{\Lambda_\txM}{\siemens\cm^2\per\mol=\ampere\cm^2\per\volt\mol}{ievs} + \eq{\Lambda_\txM = \frac{\kappa}{c_\text{salt}}} + \end{formula} + + \begin{formula}{kohlrausch_law} + \desc{Kohlrausch's law}{}{$\Lambda_\txM^0$ \qtyRef{molar_conductivity} at infinite dilution, $c_\text{salt}$ \gt{csalt}, $K$ \GT{constant}} + \desc[german]{}{}{$\Lambda_\txM^0$ \qtyRef{molar_conductivity} bei unendlicher Verdünnung, $\text{salt}$ \gt{csalt} $K$ \GT{constant}} + \eq{\Lambda_\txM = \Lambda_\txM^0 - K \sqrt{c_\text{salt}}} + \end{formula} + +% Electrolyte conductivity + \begin{formula}{molality} + \desc{Molality}{}{\QtyRef{amount} of the solute, \QtyRef{mass} of the solvent} + \desc[german]{Molalität}{}{\QtyRef{amount} des gelösten Stoffs, \QtyRef{mass} des Lösungsmittels} + \quantity{b}{\mol\per\kg}{} + \eq{b = \frac{n}{m}} + \end{formula} + + \begin{formula}{molarity} + \desc{Molarity}{\GT{see} \qtyRef{concentration}}{\QtyRef{amount} of the solute, \QtyRef{volume} of the solvent} + \desc[german]{Molarität}{}{\QtyRef{amount} des gelösten Stoffs, \QtyRef{volume} des Lösungsmittels} + \quantity{c}{\mol\per\litre}{} + \eq{c = \frac{n}{V}} + \end{formula} + + \begin{formula}{ionic_strength} + \desc{Ionic strength}{Measure of the electric field in a solution through solved ions}{\QtyRef{molality}, \QtyRef{molarity}, $z$ \qtyRef{charge_number}} + \desc[german]{Ionenstärke}{Maß eienr Lösung für die elektrische Feldstärke durch gelöste Ionen}{} + \quantity{I}{\mol\per\kg;\mol\per\litre}{} + \eq{I_b &= \frac{1}{2} \sum_i b_i z_i^2 \\ I_c &= \frac{1}{2} \sum_i c_i z_i^2} + \end{formula} + + \begin{formula}{debye_screening_length} + \desc{Debye screening length}{}{\ConstRef{avogadro}, \ConstRef{charge}, \QtyRef{ionic_strength}, \QtyRef{permittivity}, \ConstRef{boltzmann}, \QtyRef{temperature}} + \desc[german]{Debye-Länge / Abschirmlänge}{}{} + \eq{\lambda_\txD = \sqrt{\frac{\epsilon \kB T}{2\NA e^2 I_C}}} + \end{formula} + + \begin{formula}{mean_ionic_activity} + \desc{Mean ionic activity coefficient}{Accounts for decreased reactivity because ions must divest themselves of their ion cloud before reacting}{} + \desc[german]{Mittlerer ionischer Aktivitätskoeffizient}{Berücksichtigt dass Ionen sich erst von ihrer Ionenwolke lösen müssen, bevor sie reagieren können}{} + \quantity{\gamma}{}{s} + \eq{\gamma_\pm = \left(\gamma_+^{\nu_+} \, \gamma_-^{\nu_-}\right)^{\frac{1}{\nu_+ + \nu_-}}} + \end{formula} + + \begin{formula}{debye_hueckel_law} + \desc{Debye-Hückel limiting law}{For an infinitely dilute solution}{\QtyRef{mean_ionic_activity}, $A$ solvent dependant constant, $z$ \qtyRef{charge_number}, \QtyRef{ionic_strength} in [\si{\mol\per\kg}]} + \desc[german]{Debye-Hückel Gesetz}{Für eine unendlich verdünnte Lösung}{} + \eq{\Ln{\gamma_{\pm}} = -A \abs{z_+ \, z_-} \sqrt{I_b}} + \end{formula} + +\Subsection[ + \eng{Kinetics} + \ger{Kinetik} +]{kin} + \begin{formula}{transfer_coefficient} + \desc{Transfer coefficient}{}{} + \desc[german]{Durchtrittsfaktor}{Transferkoeffizient\\Anteil des Potentials der sich auf die freie Reaktionsenthalpie des anodischen Prozesses auswirkt}{} + \eq{ + \alpha_\txA &= \alpha \\ + \alpha_\txC &= 1-\alpha + } + \end{formula} + + \begin{formula}{overpotential} + \desc{Overpotential}{}{} + \desc[german]{Überspannung}{}{} + \ttxt{ + \eng{Potential deviation from the equilibrium cell potential} + \ger{Abweichung der Spannung von der Zellspannung im Gleichgewicht} + } + \end{formula} + \begin{formula}{activation_overpotential} + \desc{Activation verpotential}{}{$E_\text{electrode}$ potential at which the reaction starts $E_\text{ref}$ thermodynamic potential of the reaction} + \desc[german]{Aktivierungsüberspannung}{}{$E_\text{electrode}$ Potential bei der die Reaktion beginnt, $E_\text{ref}$ thermodynamisches Potential der Reaktion} + \eq{\eta_\text{act} = E_\text{electrode} - E_\text{ref}} + \end{formula} + + \begin{formula}{concentration_overpotential} + \desc{Concentration overpotential}{Due to concentration gradient near the electrode, the ions need to \hyperref[f:ch:el:ion_cond:diffusion]{diffuse} to the electrode before reacting}{\ConstRef{universal_gas}, \QtyRef{temperature}, $\c_{0/\txS}$ ion concentration in the electrolyte / at the double layer, $z$ \qtyRef{charge_number}, \ConstRef{faraday}} + \desc[german]{Konzentrationsüberspannung}{Durch einen Konzentrationsgradienten an der Elektrode müssen Ionen erst zur Elektrode \hyperref[f:ch:el:ion_cond:diffusion]{diffundieren}, bevor sie reagieren können}{} + \eq{ + \eta_\text{conc,anodic} &= -\frac{RT}{\alpha \,zF} \ln \left(\frac{c_\text{red}^0}{c_\text{red}^\txS}\right) \\ + \eta_\text{conc,cathodic} &= -\frac{RT}{(1-\alpha) zF} \ln \left(\frac{c_\text{ox}^0}{c_\text{ox}^\txS}\right) + } + \end{formula} + + \begin{formula}{diffusion_overpotential} + \desc{Diffusion overpotential}{}{} + \desc[german]{Diffusionsüberspannung}{}{} + \eq{\eta_\text{diff} = \frac{RT}{nF} \ln \left( \cfrac{\cfrac{c^\txs_\text{ox}}{c^0_\text{ox}}}{\cfrac{c^\txs_\text{red}}{c^0_\text{red}}} \right)} + \end{formula} + + \begin{formula}{diffusion_layer} + \desc{Cell layers}{}{} + \desc[german]{Zellschichten}{}{} + \begin{tikzpicture} + \tikzset{ + label/.style={color=fg1,anchor=center,rotate=90}, + } + \pgfmathsetmacro{\tkW}{8} % Total width + \pgfmathsetmacro{\tkH}{5} % Total height + \pgfmathsetmacro{\edW}{1} % electrode width + \pgfmathsetmacro{\hhW}{1} % helmholtz width + \pgfmathsetmacro{\ndW}{2} % nernst diffusion with + \pgfmathsetmacro{\eyW}{\tkW-\edW-\hhW-\ndW} % electrolyte width + \pgfmathsetmacro{\edX}{0} % electrode width + \pgfmathsetmacro{\hhX}{\edW} % helmholtz width + \pgfmathsetmacro{\ndX}{\edW+\hhW} % nernst diffusion with + \pgfmathsetmacro{\eyX}{\tkW-\eyW} % electrolyte width + + \draw[->] (0,0) -- (\tkW+0.2,0) node[anchor=north] {$x$}; + \draw[->] (0,0) -- (0,\tkH+0.2) node[anchor=east] {$c$}; + \path[fill=bg-orange] (\edX,0) rectangle (\edX+\edW,\tkH); \node[label] at (\edX+\edW/2,\tkH/2) {\GT{electrode}}; + \path[fill=bg-green!90!bg0] (\hhX,0) rectangle (\hhX+\hhW,\tkH); \node[label] at (\hhX+\hhW/2,\tkH/2) {\GT{helmholtz_layer}}; + \path[fill=bg-green!60!bg0] (\ndX,0) rectangle (\ndX+\ndW,\tkH); \node[label] at (\ndX+\ndW/2,\tkH/2) {\GT{nernst_layer}}; + \path[fill=bg-green!20!bg0] (\eyX,0) rectangle (\eyX+\eyW,\tkH); \node[label] at (\eyX+\eyW/2,\tkH/2) {\GT{elektrolyte}}; + \draw (\hhX,2) -- (\ndX,3) -- (\tkW,3); + \tkYTick{2}{$c^\txS$}; + \tkYTick{3}{$c^0$}; + \end{tikzpicture} + \end{formula} + \Eng[c_surface]{surface \qtyRef{concentration}} + \Eng[c_bulk]{bulk \qtyRef{concentration}} + \Ger[c_surface]{Oberflächen-\qtyRef{concentration}} + \Ger[c_bulk]{Bulk-\qtyRef{concentration}} + + + \begin{formula}{diffusion_layer_thickness} + \desc{Nerst Diffusion layer thickness}{}{$c^0$ \GT{c_bulk}, $c^\txs$ \GT{c_surface}} + \desc[german]{Dicke der Nernstschen Diffusionsschicht}{}{} + \eq{\delta_\txN = \frac{c^0 - c^\txs}{\odv{c}{x}_{x=0}}} + \end{formula} + + \begin{formula}{roughness_factor} + \desc{Roughness factor}{Surface area related to electrode geometry}{} + \eq{\rfactor} + \end{formula} + + \begin{formula}{butler_volmer} + \desc{Butler-Volmer equation}{Reaction kinetics near the equilibrium potentential} + {$j$ \qtyRef{current_density}, $j_0$ exchange current density, $\eta$ \fqEqRef{ch:el:kin:overpotential}, \QtyRef{temperature}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \ConstRef{universal_gas}, $\alpha_{\txC/\txA}$ cathodic/anodic charge transfer coefficient} + %Current through an electrode iof a unimolecular redox reaction with both anodic and cathodic reaction occuring on the same electrode + \desc[german]{Butler-Volmer-Gleichung}{Reaktionskinetik in der Nähe des Gleichgewichtspotentials} + {$j$ \qtyRef{current_density}, $j_0$ Austauschstromdichte, $\eta$ \fqEqRef{ch:el:kin:overpotential}, \QtyRef{temperature}, $z$ \qtyRef{charge_number}, \ConstRef{faraday}, \ConstRef{universal_gas}, $\alpha_{\txC/\txA}$ Ladungstransferkoeffizient an der Kathode/Anode} + \begin{gather} + j = j_0 \,\rfactor\, \left[ \Exp{\frac{(1-a_\txC) z F \eta}{RT}} - \Exp{-\frac{\alpha_\txC z F \eta}{RT}}\right] + \intertext{\GT{with}} + \alpha_\txA = 1 - \alpha_\txC + \end{gather} + \separateEntries + \fig{img/ch_butler_volmer.pdf} + \end{formula} + + % \Subsubsection[ + % \eng{Tafel approximation} + % \ger{Tafel Näherung} + % ]{tafel} + + % \begin{formula}{slope} + % \desc{Tafel slope}{}{} + % \desc[german]{Tafel Steigung}{}{} + % \eq{} + % \end{formula} + + \begin{formula}{equation} + \desc{Tafel approximation}{For slow kinetics: $\abs{\eta} > \SI{0.1}{\volt}$}{} + \desc[german]{Tafel Näherung}{Für langsame Kinetik: $\abs{\eta} > \SI{0.1}{\volt}$}{} + \eq{ + \Log{j} &\approx \Log{j_0} + \frac{\alpha_\txC zF \eta}{RT\ln(10)} && \eta \gg \SI{0.1}{\volt}\\ + \Log{\abs{j}} &\approx \Log{j_0} - \frac{(1-\alpha_\txC) zF \eta}{RT\ln(10)} && \eta \ll -\SI{0.1}{\volt} + } + \fig{img/ch_tafel.pdf} + \end{formula} + + + +\Subsection[ + \eng{Techniques} + \ger{Techniken} +]{tech} + + \Subsubsection[ + \eng{Reference electrodes} + \ger{Referenzelektroden} + ]{ref} + \begin{ttext} + \eng{Defined as reference for measuring half-cell potententials} + \ger{Definiert als Referenz für Messungen von Potentialen von Halbzellen} + \end{ttext} + + \begin{formula}{she} + \desc{Standard hydrogen elektrode (SHE)}{}{$p=\SI{e5}{\pascal}$, $a_{\ce{H+}}=\SI{1}{\mol\per\litre}$ (\Rightarrow $\pH=0$)} + \desc[german]{Standardwasserstoffelektrode (SHE)}{}{} + \ttxt{ + \eng{Potential of the reaction: \ce{2H^+ +2e^- <--> H2}} + \ger{Potential der Reaktion: \ce{2H^+ +2e^- <--> H2}} + } + \end{formula} + + \begin{formula}{rhe} + \desc{Reversible hydrogen electrode (RHE)}{RHE Potential does not change with the pH value}{$E^0\equiv \SI{0}{\volt}$, \QtyRef{activity}, \QtyRef{pressure}, \GT{see} \fqEqRef{ch:el:cell:nernst_equation}} + \desc[german]{Reversible Wasserstoffelektrode (RHE)}{Potential ändert sich nicht mit dem pH-Wert}{} + \eq{ + E_\text{RHE} &= E^0 + \frac{RT}{F} \Ln{\frac{a_{\ce{H^+}}}{p_{\ce{H2}}}} \\ + &= \SI{0}{\volt} - \SI{0.059}{\volt} + } + \end{formula} + + + + \Subsubsection[ + \eng{Cyclic voltammetry} + \ger{Zyklische Voltammetrie} + ]{cycl_v} + \begin{formula}{duck} + \desc{Cyclic voltammogram}{}{} + % \desc[german]{}{}{} + \begin{tikzpicture} + \pgfmathsetmacro{\Ax}{-2.3} + \pgfmathsetmacro{\Ay}{ 0.0} + \pgfmathsetmacro{\Bx}{ 0.0} + \pgfmathsetmacro{\By}{ 1.0} + \pgfmathsetmacro{\Cx}{ 0.4} + \pgfmathsetmacro{\Cy}{ 1.5} + \pgfmathsetmacro{\Dx}{ 2.0} + \pgfmathsetmacro{\Dy}{ 0.5} + \pgfmathsetmacro{\Ex}{ 0.0} + \pgfmathsetmacro{\Ey}{-1.5} + \pgfmathsetmacro{\Fx}{-0.4} + \pgfmathsetmacro{\Fy}{-2.0} + \pgfmathsetmacro{\Gx}{-2.3} + \pgfmathsetmacro{\Gy}{-0.3} + \begin{axis}[ymin=-3,ymax=3,xmax=3,xmin=-3, + % equal axis, + minor tick num=1, + xlabel={$U$}, xlabel style={at={(axis description cs:0.5,+0.02)}}, + ylabel={$I$}, ylabel style={at={(axis description cs:0.1,0.5)}}, + anchor=center, at={(0,0)}, + axis equal image,clip=false, + ] + % CV with beziers + \draw[thick, fg-blue] (axis cs:\Ax,\Ay) coordinate (A) node[left] {A} + ..controls (axis cs:\Ax+1.8, \Ay+0.0) and (axis cs:\Bx-0.2, \By-0.4) .. (axis cs:\Bx,\By) coordinate (B) node[left] {B} + ..controls (axis cs:\Bx+0.1, \By+0.2) and (axis cs:\Cx-0.3, \Cy+0.0) .. (axis cs:\Cx,\Cy) coordinate (C) node[above] {C} + ..controls (axis cs:\Cx+0.5, \Cy+0.0) and (axis cs:\Dx-1.3, \Dy+0.1) .. (axis cs:\Dx,\Dy) coordinate (D) node[right] {D} + ..controls (axis cs:\Dx-2.0, \Dy-0.1) and (axis cs:\Ex+0.3, \Ey+0.8) .. (axis cs:\Ex,\Ey) coordinate (E) node[right] {E} + ..controls (axis cs:\Ex-0.1, \Ey-0.2) and (axis cs:\Fx+0.2, \Fy+0.0) .. (axis cs:\Fx,\Fy) coordinate (F) node[below] {F} + ..controls (axis cs:\Fx-0.2, \Fy+0.0) and (axis cs:\Gx+1.5, \Gy-0.2) .. (axis cs:\Gx,\Gy) coordinate (G) node[left] {G}; + \node[above] at (A) {\rightarrow}; + \end{axis} + \end{tikzpicture} + \end{formula} + + \begin{formula}{upd} + \desc{Underpotential deposition (UPD)}{}{} + \desc[german]{}{}{} + \ttxt{Reversible deposition of metal onto a foreign metal electrode at potentials positive of the Nernst potential \TODO{clarify}} + \end{formula} + + \Subsubsection[ + \eng{Rotating disk electrodes} + % \ger{} + ]{rde} + \begin{formula}{viscosity} + \desc{Dynamic viscosity}{}{} + \desc[german]{Dynamisch Viskosität}{}{} + \quantity{\eta,\mu}{\pascal\s=\newton\s\per\m^2=\kg\per\m\s}{} + \end{formula} + + \begin{formula}{kinematic_viscosity} + \desc{Kinematic viscosity}{\qtyRef{viscosity} related to density of a fluid}{\QtyRef{viscosity}, \QtyRef{density}} + \desc[german]{Kinematische Viskosität}{\qtyRef{viscosity} im Verhältnis zur Dichte der Flüssigkeit}{} + \quantity{\nu}{\cm^2\per\s}{} + \eq{\nu = \frac{\eta}{\rho}} + \end{formula} + + \begin{formula}{diffusion_layer_thickness} + \desc{Diffusion layer thickness}{\TODO{Where does 1.61 come from}}{$D$ \qtyRef{diffusion_coefficient}, $\nu$ \qtyRef{kinematic_viscosity}, \QtyRef{angular_frequency}} + \desc[german]{Diffusionsshichtdicke}{}{} + \eq{\delta_\text{diff}= 1.61 D{^\frac{1}{3}} \nu^{\frac{1}{6}} \omega^{-\frac{1}{2}}} + \end{formula} + + \begin{formula}{limiting_current} + \desc{Limiting current}{}{$n$ \QtyRef{charge_number}, \ConstRef{faraday}, $c^0$ \GT{c_bulk}, $D$ \qtyRef{diffusion_coefficient}, $\delta_\text{diff}$ \secEqRef{diffusion_layer_thickness}, $\nu$ \qtyRef{kinematic_viscosity}, \QtyRef{angular_frequency}} + % \desc[german]{Limitierender Strom}{}{} + \eq{j^\infty = nFD \frac{c^0}{\delta_\text{diff}} = \frac{1}{1.61} nFD^{\frac{2}{3}} v^{\frac{-1}{6}} c^0 \sqrt{\omega}} + \end{formula} + diff --git a/src/ch/misc.tex b/src/ch/misc.tex new file mode 100644 index 0000000..0c5eec2 --- /dev/null +++ b/src/ch/misc.tex @@ -0,0 +1,107 @@ +\Section[ + \eng{Thermoelectricity} + \ger{Thermoelektrizität} +]{thermo} + \begin{formula}{seebeck} + \desc{Seebeck coefficient}{}{$V$ voltage, \QtyRef{temperature}} + \desc[german]{Seebeck-Koeffizient}{}{} + \quantity{S}{\micro\volt\per\kelvin}{s} + \eq{S = -\frac{\Delta V}{\Delta T}} + \end{formula} + \begin{formula}{seebeck_effect} + \desc{Seebeck effect}{Elecromotive force across two points of a material with a temperature difference}{\QtyRef{conductivity}, $V$ local voltage, \QtyRef{seebeck}, \QtyRef{temperature}} + \desc[german]{Seebeck-Effekt}{}{} + \eq{\vec{j} = \sigma(-\Grad V - S \Grad T)} + \end{formula} + + \begin{formula}{thermal_conductivity} + \desc{Thermal conductivity}{Conduction of heat, without mass transport}{\QtyRef{heat}, \QtyRef{length}, \QtyRef{area}, \QtyRef{temperature}} + \desc[german]{Wärmeleitfähigkeit}{Leitung von Wärme, ohne Stofftransport}{} + \quantity{\kappa,\lambda,k}{\watt\per\m\K=\kg\m\per\s^3\kelvin}{s} + \eq{\kappa = \frac{\dot{Q} l}{A\,\Delta T}} + \eq{\kappa_\text{tot} = \kappa_\text{lattice} + \kappa_\text{electric}} + \end{formula} + + \begin{formula}{wiedemann-franz} + \desc{Wiedemann-Franz law}{}{Electric \QtyRef{thermal_conductivity}, $L$ in \si{\watt\ohm\per\kelvin} Lorentz number, \QtyRef{conductivity}} + \desc[german]{Wiedemann-Franz Gesetz}{}{Elektrische \QtyRef{thermal_conductivity}, $L$ in \si{\watt\ohm\per\kelvin} Lorentzzahl, \QtyRef{conductivity}} + \eq{\kappa = L\sigma T} + \end{formula} + + \begin{formula}{zt} + \desc{Thermoelectric figure of merit}{Dimensionless quantity for comparing different materials}{\QtyRef{seebeck}, \QtyRef{conductivity}, } + \desc[german]{Thermoelektrische Gütezahl}{Dimensionsoser Wert zum Vergleichen von Materialien}{} + \eq{zT = \frac{S^2\sigma}{\lambda} T} + \end{formula} + + +\Section[ + \eng{misc} + \ger{misc} +]{misc} + + % TODO: hide + \begin{formula}{stoichiometric_coefficient} + \desc{Stoichiometric coefficient}{}{} + \desc[german]{Stöchiometrischer Koeffizient}{}{} + \quantity{\nu}{}{s} + \end{formula} + + \begin{formula}{std_condition} + \desc{Standard temperature and pressure}{}{} + \desc[german]{Standardbedingungen}{}{} + \eq{ + T &= \SI{273.15}{\kelvin} = \SI{0}{\celsius} \\ + p &= \SI{100000}{\pascal} = \SI{1.000}{\bar} + } + \end{formula} + \begin{formula}{ph} + \desc{pH definition}{}{$a_{\ce{H+}}$ hyrdrogen ion \qtyRef{activity}} + \desc[german]{pH-Wert definition}{}{$a_{\ce{H+}}$ Wasserstoffionen-\qtyRef{activity}} + \eq{\pH = -\log_{10}(a_{\ce{H+}})} + \end{formula} + + \begin{formula}{ph_rt} + \desc{pH}{At room temperature \SI{25}{\celsius}}{} + \desc[german]{pH-Wert}{Bei Raumtemperatur \SI{25}{\celsius}}{} + \eq{ + \pH > 7 &\quad\tGT{basic} \\ + \pH < 7 &\quad\tGT{acidic} \\ + \pH = 7 &\quad\tGT{neutral} + } + \end{formula} + + \begin{formula}{covalent_bond} + \desc{Covalent bond}{}{} + \desc[german]{Kolvalente Bindung}{}{} + \ttxt{ + \eng{Bonds that involve sharing of electrons to form electron pairs between atoms.} + \ger{Bindungen zwischen Atomen die durch geteilte Elektronen, welche Elektronenpaare bilden, gebildet werden.} + } + \end{formula} + + \begin{formula}{grotthuss} + \desc{Grotthuß-mechanism}{}{} + \desc[german]{Grotthuß-Mechanismus}{}{} + \ttxt{ + \eng{The mobility of protons in aqueous solutions is much higher than that of other ions because they can "move" by breaking and reforming covalent bonds of water molecules.} + \ger{The Moblilität von Protononen in wässrigen Lösungen ist wesentlich größer als die anderer Ionen, da sie sich "bewegen" können indem die Wassertsoffbrückenbindungen gelöst und neu gebildet werden.} + } + \end{formula} + + + \Eng[cyanide]{Cyanide} + \Ger[cyanide]{Zyanid} + \Eng[ammonia]{Ammonia} + \Ger[ammonia]{Ammoniak} + + \begin{formula}{common_chemicals} + \desc{Common chemicals}{}{} + \desc[german]{Häufige Chemikalien}{}{} + \begin{tabular}{l|c} + \GT{name} & \GT{formula} \\ \hline\hline + \GT{cyanide} & \ce{CN} \\ \hline + \GT{ammonia} & \ce{NH3} + \end{tabular} + \end{formula} + diff --git a/src/cm/crystal.tex b/src/cm/crystal.tex index a38a8b6..deed6f7 100644 --- a/src/cm/crystal.tex +++ b/src/cm/crystal.tex @@ -6,11 +6,7 @@ \eng{Bravais lattice} \ger{Bravais-Gitter} ]{bravais} - \eng[table2D]{In 2D, there are 5 different Bravais lattices} - \ger[table2D]{In 2D gibt es 5 verschiedene Bravais-Gitter} - \eng[table3D]{In 3D, there are 14 different Bravais lattices} - \ger[table3D]{In 3D gibt es 14 verschiedene Bravais-Gitter} \Eng[lattice_system]{Lattice system} \Ger[lattice_system]{Gittersystem} @@ -24,56 +20,43 @@ \newcommand\bvimg[1]{\begin{center}\includegraphics[width=0.1\textwidth]{img/bravais/#1.pdf}\end{center}} \renewcommand\tabularxcolumn[1]{m{#1}} \newcolumntype{Z}{>{\centering\let\newline\\\arraybackslash\hspace{0pt}}X} - \begin{table}[H] - \centering - \expandafter\caption\expandafter{\gt{table2D}} - \label{tab:bravais2} - + + \begin{bigformula}{2d} + \desc{2D}{In 2D, there are 5 different Bravais lattices}{} + \desc[german]{2D}{In 2D gibt es 5 verschiedene Bravais-Gitter}{} \begin{adjustbox}{width=\textwidth} - \begin{tabularx}{\textwidth}{||Z|c|Z|Z||} - \hline - \multirow{2}{*}{\GT{lattice_system}} & \multirow{2}{*}{\GT{point_group}} & \multicolumn{2}{c||}{5 \gt{bravais_lattices}} \\ \cline{3-4} - & & \GT{primitive} (p) & \GT{centered} (c) \\ \hline - \GT{monoclinic} (m) & $\text{C}_\text{2}$ & \bvimg{mp} & \\ \hline - \GT{orthorhombic} (o) & $\text{D}_\text{2}$ & \bvimg{op} & \bvimg{oc} \\ \hline - \GT{tetragonal} (t) & $\text{D}_\text{4}$ & \bvimg{tp} & \\ \hline - \GT{hexagonal} (h) & $\text{D}_\text{6}$ & \bvimg{hp} & \\ \hline - \end{tabularx} + \begin{tabularx}{\textwidth}{||Z|c|Z|Z||} + \hline + \multirow{2}{*}{\GT{lattice_system}} & \multirow{2}{*}{\GT{point_group}} & \multicolumn{2}{c||}{5 \gt{bravais_lattices}} \\ \cline{3-4} + & & \GT{primitive} (p) & \GT{centered} (c) \\ \hline + \GT{monoclinic} (m) & $\text{C}_\text{2}$ & \bvimg{mp} & \\ \hline + \GT{orthorhombic} (o) & $\text{D}_\text{2}$ & \bvimg{op} & \bvimg{oc} \\ \hline + \GT{tetragonal} (t) & $\text{D}_\text{4}$ & \bvimg{tp} & \\ \hline + \GT{hexagonal} (h) & $\text{D}_\text{6}$ & \bvimg{hp} & \\ \hline + \end{tabularx} \end{adjustbox} - \end{table} + \end{bigformula} - - \begin{table}[H] - \centering - \caption{\gt{table3D}} - \label{tab:bravais3} - + \begin{bigformula}{3d} + \desc{3D}{In 3D, there are 14 different Bravais lattices}{} + \desc[german]{3D}{In 3D gibt es 14 verschiedene Bravais-Gitter}{} % \newcolumntype{g}{>{\columncolor[]{0.8}}} \begin{adjustbox}{width=\textwidth} - % \begin{tabularx}{\textwidth}{|c|} - % asdfasdfadslfasdfaasdofiuapsdoifuapodisufpaoidsufpaoidsufpaoisdfaoisdfpaosidfupaoidsufpaoidsufpaoidsufpaoisdufpaoidsufpoaiudsfpioaspdoifuaposidufpaoisudpfoiaupsdoifupasodf \\ - % asdfasdfadslfasdfaasdofiuapsdoifuapodisufpaoidsufpaoidsufpaoisdfaoisdfpaosidfupaoidsufpaoidsufpaoidsufpaoisdufpaoidsufpoaiudsfpioaspdoifuaposidufpaoisudpfoiaupsdoifupasodf \\ - % \end{tabularx} - % \begin{tabular}{|c|} - % asdfasdfadslfasdfaasdofiuapsdoifuapodisufpaoidsufpaoidsufpaoisdfaoisdfpaosidfupaoidsufpaoidsufpaoidsufpaoisdufpaoidsufpoaiudsfpioaspdoifuaposidufpaoisudpfoiaupsdoifupasodf \\ - % asdfasdfadslfasdfaasdofiuapsdoifuapodisufpaoidsufpaoidsufpaoisdfaoisdfpaosidfupaoidsufpaoidsufpaoidsufpaoisdufpaoidsufpoaiudsfpioaspdoifuaposidufpaoisudpfoiaupsdoifupasodf \\ - % \end{tabular} - % \\ - \begin{tabularx}{\textwidth}{||Z|Z|c|Z|Z|Z|Z||} - \hline - \multirow{2}{*}{\GT{crystal_family}} & \multirow{2}{*}{\GT{lattice_system}} & \multirow{2}{*}{\GT{point_group}} & \multicolumn{4}{c||}{14 \gt{bravais_lattices}} \\ \cline{4-7} - & & & \GT{primitive} (P) & \GT{base_centered} (S) & \GT{body_centered} (I) & \GT{face_centered} (F) \\ \hline - \multicolumn{2}{||c|}{\GT{triclinic} (a)} & $\text{C}_\text{i}$ & \bvimg{tP} & & & \\ \hline - \multicolumn{2}{||c|}{\GT{monoclinic} (m)} & $\text{C}_\text{2h}$ & \bvimg{mP} & \bvimg{mS} & & \\ \hline - \multicolumn{2}{||c|}{\GT{orthorhombic} (o)} & $\text{D}_\text{2h}$ & \bvimg{oP} & \bvimg{oS} & \bvimg{oI} & \bvimg{oF} \\ \hline - \multicolumn{2}{||c|}{\GT{tetragonal} (t)} & $\text{D}_\text{4h}$ & \bvimg{tP} & & \bvimg{tI} & \\ \hline - \multirow{2}{*}{\GT{hexagonal} (h)} & \GT{rhombohedral} & $\text{D}_\text{3d}$ & \bvimg{hR} & & & \\ \cline{2-7} - & \GT{hexagonal} & $\text{D}_\text{6h}$ & \bvimg{hP} & & & \\ \hline - \multicolumn{2}{||c|}{\GT{cubic} (c)} & $\text{O}_\text{h}$ & \bvimg{cP} & & \bvimg{cI} & \bvimg{cF} \\ \hline - \end{tabularx} + \begin{tabularx}{\textwidth}{||Z|Z|c|Z|Z|Z|Z||} + \hline + \multirow{2}{*}{\GT{crystal_family}} & \multirow{2}{*}{\GT{lattice_system}} & \multirow{2}{*}{\GT{point_group}} & \multicolumn{4}{c||}{14 \gt{bravais_lattices}} \\ \cline{4-7} + & & & \GT{primitive} (P) & \GT{base_centered} (S) & \GT{body_centered} (I) & \GT{face_centered} (F) \\ \hline + \multicolumn{2}{||c|}{\GT{triclinic} (a)} & $\text{C}_\text{i}$ & \bvimg{tP} & & & \\ \hline + \multicolumn{2}{||c|}{\GT{monoclinic} (m)} & $\text{C}_\text{2h}$ & \bvimg{mP} & \bvimg{mS} & & \\ \hline + \multicolumn{2}{||c|}{\GT{orthorhombic} (o)} & $\text{D}_\text{2h}$ & \bvimg{oP} & \bvimg{oS} & \bvimg{oI} & \bvimg{oF} \\ \hline + \multicolumn{2}{||c|}{\GT{tetragonal} (t)} & $\text{D}_\text{4h}$ & \bvimg{tP} & & \bvimg{tI} & \\ \hline + \multirow{2}{*}{\GT{hexagonal} (h)} & \GT{rhombohedral} & $\text{D}_\text{3d}$ & \bvimg{hR} & & & \\ \cline{2-7} + & \GT{hexagonal} & $\text{D}_\text{6h}$ & \bvimg{hP} & & & \\ \hline + \multicolumn{2}{||c|}{\GT{cubic} (c)} & $\text{O}_\text{h}$ & \bvimg{cP} & & \bvimg{cI} & \bvimg{cF} \\ \hline + \end{tabularx} \end{adjustbox} - \end{table} + \end{bigformula} \begin{formula}{lattice_constant} \desc{Lattice constant}{Parameter (length or angle) describing the smallest unit cell}{} diff --git a/src/cm/mat.tex b/src/cm/mat.tex index 1fece32..66f351c 100644 --- a/src/cm/mat.tex +++ b/src/cm/mat.tex @@ -12,3 +12,17 @@ \tau &= \frac{l}{L} } \end{formula} + +\begin{formula}{stress} + \desc{Stress}{Force per area}{\QtyRef{force}, \QtyRef{area}} + \desc[german]{Spannung}{(Engl. "stress") Kraft pro Fläche}{} + \quantity{\sigma}{\newton\per\m^2}{v} + \eq{\ten{\sigma}_{ij} = \frac{F_i}{A_j}} +\end{formula} + +\begin{formula}{strain} + \desc{Strain}{}{$\Delta x$ distance from reference position $x_0$} + \desc[german]{Dehnung}{(Engl. "strain")}{$\Delta x$ Auslenkung aus der Referenzposition $x_0$} + \quantity{\epsilon}{}{s} + \eq{\epsilon = \frac{\Delta x}{x_0}} +\end{formula} diff --git a/src/cm/techniques.tex b/src/cm/techniques.tex index 2013d3b..77973ab 100644 --- a/src/cm/techniques.tex +++ b/src/cm/techniques.tex @@ -13,54 +13,53 @@ \eng{Raman spectroscopy} \ger{Raman Spektroskopie} ]{raman} - % \begin{minipagetable}{raman} - % \entry{name}{ - % \eng{Raman spectroscopy} - % \ger{Raman-Spektroskopie} - % } - % \entry{application}{ - % \eng{Vibrational modes, Crystal structure, Doping, Band Gaps, Layer thickness in \fqEqName{cm:misc:vdw_material}} - % \ger{Vibrationsmoden, Kristallstruktur, Dotierung, Bandlücke, Schichtdicke im \fqEqName{cm:misc:vdw_material}} - % } - % % \entry{how}{ - % % \eng{Monochromatic light (\fqEqRef{Laser}) shines on sample, inelastic scattering because of rotation-, vibration-, phonon and spinflip-processes, plot spectrum as shift of the laser light (in \si{\per\cm})} - % % \ger{Monochromatisches Licht (\fqEqRef{Laser}) bestrahlt Probe, inelastische Streuung durch Rotations-, Schwingungs-, Phonon und Spin-Flip-Prozesse, plotte Spektrum als Verschiebung gegen das Laser Licht (in \si{\per\cm}) } - % % } - % \end{minipagetable} - \begin{minipage}{0.5\textwidth} + + % TODO remove fqname from minipagetable? + + \begin{bigformula}{raman} + \desc{Raman spectroscopy}{}{} + \desc[german]{Raman-Spektroskopie}{}{} + \begin{minipagetable}{raman} + \tentry{application}{ + \eng{Vibrational modes, Crystal structure, Doping, Band Gaps, Layer thickness in \fqEqRef{cm:misc:vdw_material}} + \ger{Vibrationsmoden, Kristallstruktur, Dotierung, Bandlücke, Schichtdicke im \fqEqRef{cm:misc:vdw_material}} + } + \tentry{how}{ + \eng{Monochromatic light (\fqEqRef{Laser}) shines on sample, inelastic scattering because of rotation-, vibration-, phonon and spinflip-processes, plot spectrum as shift of the laser light (in \si{\per\cm})} + \ger{Monochromatisches Licht (\fqEqRef{Laser}) bestrahlt Probe, inelastische Streuung durch Rotations-, Schwingungs-, Phonon und Spin-Flip-Prozesse, plotte Spektrum als Verschiebung gegen das Laser Licht (in \si{\per\cm}) } + } + \end{minipagetable} + \begin{minipage}{0.45\textwidth} \begin{figure}[H] \centering % \includegraphics[width=0.8\textwidth]{img/cm_amf.pdf} % \caption{\cite{Bian2021}} \end{figure} \end{minipage} + \end{bigformula} - \expandafter\detokenize\expandafter{\fqname} - \GT{cm:meas:raman:raman:application} - \separateEntries - - % \begin{minipagetable}{pl} - % \entry{name}{ - % \eng{Photoluminescence spectroscopy} - % \ger{Photolumeszenz-Spektroskopie} - % } - % \entry{application}{ - % \eng{Crystal structure, Doping, Band Gaps, Layer thickness in \fqEqName{cm:misc:vdw_material}} - % \ger{Kristallstruktur, Dotierung, Bandlücke, Schichtdicke im \fqEqName{cm:misc:vdw_material}} - % } - % \entry{how}{ - % \eng{Monochromatic light (\fqEqRef{Laser}) shines on sample, electrons are excited, relax to the conduction band minimum and finally accross the band gap under photon emission} - % \ger{Monochromatisches Licht (\fqEqRef{Laser}) bestrahlt Probe, Elektronen werden angeregt und relaxieren in das Leitungsband-Minimum und schließlich über die Bandlücke unter Photonemission} - % } - % \end{minipagetable} - \begin{minipage}{0.5\textwidth} + \begin{bigformula}{pl} + \desc{Photoluminescence spectroscopy}{}{} + \desc[german]{Photolumeszenz-Spektroskopie}{}{} + \begin{minipagetable}{pl} + \tentry{application}{ + \eng{Crystal structure, Doping, Band Gaps, Layer thickness in \fqEqRef{cm:misc:vdw_material}} + \ger{Kristallstruktur, Dotierung, Bandlücke, Schichtdicke im \fqEqRef{cm:misc:vdw_material}} + } + \tentry{how}{ + \eng{Monochromatic light (\fqEqRef{Laser}) shines on sample, electrons are excited, relax to the conduction band minimum and finally accross the band gap under photon emission} + \ger{Monochromatisches Licht (\fqEqRef{Laser}) bestrahlt Probe, Elektronen werden angeregt und relaxieren in das Leitungsband-Minimum und schließlich über die Bandlücke unter Photonemission} + } + \end{minipagetable} + \begin{minipage}{0.45\textwidth} \begin{figure}[H] \centering % \includegraphics[width=0.8\textwidth]{img/cm_amf.pdf} % \caption{\cite{Bian2021}} \end{figure} \end{minipage} + \end{bigformula} \Subsection[ @@ -82,63 +81,63 @@ \end{ttext} + \begin{bigformula}{amf} + \desc{Atomic force microscopy (AMF)}{}{} + \desc[german]{Atomare Rasterkraftmikroskopie (AMF)}{}{} \begin{minipagetable}{amf} - \entry{name}{ - \eng{Atomic force microscopy (AMF)} - \ger{Atomare Rasterkraftmikroskopie (AMF)} - } - \entry{application}{ + \tentry{application}{ \eng{Surface stuff} \ger{Oberflächenzeug} } - \entry{how}{ + \tentry{how}{ \eng{With needle} \ger{Mit Nadel} } \end{minipagetable} - \begin{minipage}{0.5\textwidth} + \begin{minipage}{0.45\textwidth} \begin{figure}[H] \centering \includegraphics[width=0.8\textwidth]{img/cm_amf.pdf} \caption{\cite{Bian2021}} \end{figure} \end{minipage} + \end{bigformula} + \begin{bigformula}{stm} + \desc{Scanning tunneling microscopy (STM)}{}{} + \desc[german]{Rastertunnelmikroskop (STM)}{}{} \begin{minipagetable}{stm} - \entry{name}{ - \eng{Scanning tunneling microscopy (STM)} - \ger{Rastertunnelmikroskop (STM)} - } - \entry{application}{ + \tentry{application}{ \eng{Surface stuff} \ger{Oberflächenzeug} } - \entry{how}{ + \tentry{how}{ \eng{With TUnnel} \ger{Mit TUnnel} } \end{minipagetable} - \begin{minipage}{0.5\textwidth} + \begin{minipage}{0.45\textwidth} \begin{figure}[H] \centering \includegraphics[width=0.8\textwidth]{img/cm_stm.pdf} \caption{\cite{Bian2021}} \end{figure} \end{minipage} + \end{bigformula} \Section[ \eng{Fabrication techniques} \ger{Herstellungsmethoden} - ]{fab} +]{fab} + + \begin{bigformula}{cvd} + \desc{Chemical vapor deposition (CVD)}{}{} + \desc[german]{Chemische Gasphasenabscheidung (CVD)}{}{} \begin{minipagetable}{cvd} - \entry{name}{ - \eng{Chemical vapor deposition (CVD)} - \ger{Chemische Gasphasenabscheidung (CVD)} - } - \entry{how}{ + \tentry{how}{ \eng{ A substrate is exposed to volatile precursors, which react and/or decompose on the heated substrate surface to produce the desired deposit. By-products are removed by gas flow through the chamber. @@ -148,7 +147,7 @@ Nebenprodukte werden durch den Gasfluss durch die Kammer entfernt. } } - \entry{application}{ + \tentry{application}{ \eng{ \begin{itemize} \item Polysilicon \ce{Si} @@ -167,10 +166,11 @@ } } \end{minipagetable} - \begin{minipage}{0.5\textwidth} + \begin{minipage}{0.45\textwidth} \centering \includegraphics[width=\textwidth]{img/cm_cvd_english.pdf} \end{minipage} +\end{bigformula} \Subsection[ @@ -182,31 +182,31 @@ \ger{Eine Art des Kristallwachstums, bei der mindestens eine kristallographische Ordnung der wachsenden Schicht der des Substrates entspricht.} \end{ttext} - \begin{minipagetable}{mbe} - \entry{name}{ - \eng{Molecular Beam Epitaxy (MBE)} - \ger{Molekularstrahlepitaxie (MBE)} - } - \entry{how}{ - \eng{In a ultra-high vacuum, the elements are heated until they slowly sublime. The gases then condensate on the substrate surface} - \ger{Die Elemente werden in einem Ultrahochvakuum erhitzt, bis sie langsam sublimieren. Die entstandenen Gase kondensieren dann auf der Oberfläche des Substrats} - } - \entry{application}{ - \eng{ - \begin{itemize} - \item Gallium arsenide \ce{GaAs} - \end{itemize} - \TODO{Link to GaAs} + \begin{bigformula}{mbe} + \desc{Molecular Beam Epitaxy (MBE)}{}{} + \desc[german]{Molekularstrahlepitaxie (MBE)}{}{} + \begin{minipagetable}{mbe} + \tentry{how}{ + \eng{In a ultra-high vacuum, the elements are heated until they slowly sublime. The gases then condensate on the substrate surface} + \ger{Die Elemente werden in einem Ultrahochvakuum erhitzt, bis sie langsam sublimieren. Die entstandenen Gase kondensieren dann auf der Oberfläche des Substrats} } - \ger{ - \begin{itemize} - \item Galliumarsenid \ce{GaAs} - \end{itemize} + \tentry{application}{ + \eng{ + \begin{itemize} + \item Gallium arsenide \ce{GaAs} + \end{itemize} + \TODO{Link to GaAs} + } + \ger{ + \begin{itemize} + \item Galliumarsenid \ce{GaAs} + \end{itemize} + } } - } - \end{minipagetable} - \begin{minipage}{0.5\textwidth} - \centering - \includegraphics[width=\textwidth]{img/cm_mbe_english.pdf} - \end{minipage} + \end{minipagetable} + \begin{minipage}{0.45\textwidth} + \centering + \includegraphics[width=\textwidth]{img/cm_mbe_english.pdf} + \end{minipage} + \end{bigformula} diff --git a/src/cm/topo.tex b/src/cm/topo.tex index 191f716..f51b19d 100644 --- a/src/cm/topo.tex +++ b/src/cm/topo.tex @@ -56,17 +56,17 @@ \eq{\gamma_n = \oint_C \d \vec{R} \cdot A_n(\vec{R}) = \int_S \d\vec{S} \cdot \vec{\Omega}_n(\vec{R})} \end{formula} - \begin{ttext}[chern_number_desc] - \eng{The Berry flux through any 2D closed surface is quantized by the \textbf{Chern number}. - If there is time-reversal symmetry, the Chern-number is 0. - } - \ger{Der Berry-Fluß durch eine geschlossene 2D Fl[cher is quantisiert durch die \textbf{Chernzahl} - Bei erhaltener Zeitumkehrungssymmetrie ist die Chernzahl 0. - } - \end{ttext} \begin{formula}{chern_number} \desc{Chern number}{Eg. number of Berry curvature monopoles in the Brillouin zone (then $\vec{R} = \vec{k}$)}{$\vec{S}$ closed surface in $\vec{R}$-space. A \textit{Chern insulator} is a 2D insulator with $C_n \neq 0$} \desc[german]{Chernuzahl}{Z.B. Anzahl der Berry-Krümmungs-Monopole in der Brilouinzone (dann ist $\vec{R} = \vec{k}$). Ein \textit{Chern-Isolator} ist ein 2D Isolator mit $C_n\neq0$}{$\vec{S}$ geschlossene Fläche im $\vec{R}$-Raum} + \ttxt{ + \eng{The Berry flux through any 2D closed surface is quantized by the \textbf{Chern number}. + If there is time-reversal symmetry, the Chern-number is 0. + } + \ger{Der Berry-Fluß durch eine geschlossene 2D Fl[cher is quantisiert durch die \textbf{Chernzahl} + Bei erhaltener Zeitumkehrungssymmetrie ist die Chernzahl 0. + } + } \eq{C_n = \frac{1}{2\pi} \oint \d \vec{S}\ \cdot \vec{\Omega}_n(\vec{R})} \end{formula} @@ -76,10 +76,14 @@ \eq{\vec{\sigma}_{xy} = \sum_n \frac{e^2}{h} \int_\text{\GT{occupied}} \d^2k\, \frac{\Omega_{xy}^n}{2\pi} = \sum_n C_n \frac{e^2}{h}} \end{formula} - \begin{ttext} - \eng{A 2D insulator with a non-zero Chern number is called a \textbf{topological insulator}.} - \ger{Ein 2D Isolator mit einer Chernzahl ungleich 0 wird \textbf{topologischer Isolator} genannt.} - \end{ttext} + \begin{formula}{topological_insulator} + \desc{Topological insulator}{}{} + \desc[german]{Topologischer Isolator}{}{} + \ttxt{ + \eng{A 2D insulator with a non-zero Chern number is called a \textbf{topological insulator}.} + \ger{Ein 2D Isolator mit einer Chernzahl ungleich 0 wird \textbf{topologischer Isolator} genannt.} + } + \end{formula} diff --git a/src/comp/ad.tex b/src/comp/ad.tex index 8d38ddd..d7dec09 100644 --- a/src/comp/ad.tex +++ b/src/comp/ad.tex @@ -2,86 +2,373 @@ \eng{Atomic dynamics} % \ger{} ]{ad} - \Subsection[ - \eng{Born-Oppenheimer Approximation} - \ger{Born-Oppenheimer Näherung} - ]{bo} - \begin{formula}{hamiltonian} - \desc{Electron Hamiltonian}{}{$\hat{T}$ \fqEqRef{comp:elsth:kinetic_energy}, $\hat{V}$ \fqEqRef{comp:elsth:potential_energy}, $\txe$ \GT{electrons}, $\txn$ \GT{nucleons}} - \desc[german]{Hamiltonian der Elektronen}{}{} - \eq{\hat{H}_\txe = \hat{T}_\txe + V_{\txe \leftrightarrow \txe} + V_{\txn \leftrightarrow \txe}} +\begin{formula}{hamiltonian} + \desc{Electron Hamiltonian}{}{$\hat{T}$ \fqEqRef{comp:est:kinetic_energy}, $\hat{V}$ \fqEqRef{comp:est:potential_energy}, $\txe$ \GT{electrons}, $\txn$ \GT{nucleons}} + \desc[german]{Hamiltonian der Elektronen}{}{} + \eq{\hat{H}_\txe = \hat{T}_\txe + V_{\txe \leftrightarrow \txe} + V_{\txn \leftrightarrow \txe}} +\end{formula} +\begin{formula}{ansatz} + \desc{Wave function ansatz}{}{$\psi_\text{en}^n$ eigenstate $n$ of \fqEqRef{comp:est:hamiltonian}, $\psi_\txe^i$ eigenstate $i$ of \fqEqRef{comp:ad:bo:hamiltonian}, $\vecr,\vecR$ electron/nucleus positions, $\sigma$ electron spin, $c^{ni}$ coefficients} + \desc[german]{Wellenfunktion Ansatz}{}{} + \eq{\psi_\text{en}^n\big(\{\vecr,\sigma\},\{\vecR\}\big) = \sum_i c^{ni}\big(\{\vecR\}\big)\, \psi_\txe^i\big(\{\vecr,\sigma\},\{\vecR\}\big)} +\end{formula} +\begin{formula}{equation} + \desc{Equation}{}{} + % \desc[german]{}{}{} + \eq{ + \label{eq:\fqname} + \left[E_\txe^j\big(\{\vecR\}\big) + \hat{T}_\txn + V_{\txn \leftrightarrow \txn} - E^n \right]c^{nj} = -\sum_i \Lambda_{ij} c^{ni}\big(\{\vecR\}\big) + } +\end{formula} +\begin{formula}{coupling_operator} + \desc{Exact nonadiabtic coupling operator}{Electron-phonon couplings / electron-vibrational couplings}{$\psi^i_\txe$ electronic states, $\vecR$ nucleus position, $M$ nucleus \qtyRef{mass}} + % \desc[german]{}{}{} + \begin{multline} + \Lambda_{ij} = \int \d^3r (\psi_\txe^j)^* \left(-\sum_I \frac{\hbar^2\nabla_{\vecR_I}^2}{2M_I}\right) \psi_\txe^i \\ + + \sum_I \frac{1}{M_I} \int\d^3r \left[(\psi_\txe^j)^* (-i\hbar\nabla_{\vecR_I})\psi_\txe^i\right](-i\hbar\nabla_{\vecR_I}) + \end{multline} +\end{formula} + +\Subsection[ + \eng{Born-Oppenheimer Approximation} + \ger{Born-Oppenheimer Näherung} +]{bo} + \begin{formula}{adiabatic_approx} + \desc{Adiabatic approximation}{Electronic configuration remains the same when atoms move (\absRef{adiabatic_theorem})}{$\Lambda_{ij}$ \fqEqRef{comp:ad:coupling_operator}} + \desc[german]{Adiabatische Näherung}{Elektronenkonfiguration bleibt gleich bei Bewegung der Atome gleichl (\absRef{adiabatic_theorem})}{} + \eq{\Lambda_{ij} = 0 \quad \text{\GT{for} } i\neq j} + \end{formula} + \begin{formula}{approx} + \desc{Born-Oppenheimer approximation}{Electrons are not influenced by the movement of the atoms}{\GT{see} \fqEqRef{comp:ad:equation}, $V_{\txn \leftrightarrow \txn} = \const$ absorbed into $E_\txe^j$} + \desc[german]{Born-Oppenheimer Näherung}{Elektronen werden nicht durch die Bewegung der Atome beeinflusst}{} + \begin{gather} + \Lambda_{ij} = 0 + \shortintertext{\fqEqRef{comp:ad:bo:equation} \Rightarrow} + \left[E_e^i\big(\{\vecR\}\big) + \hat{T}_\txn - E^n\right]c^{ni}\big(\{\vecR\}\big) = 0 + \end{gather} + \end{formula} + \begin{formula}{surface} + \desc{Born-Oppenheimer surface}{Potential energy surface (PES)\\ The nuclei follow Newtons equations of motion on the BO surface if the system is in the electronic ground state}{$E_\txe^0, \psi_\txe^0$ lowest eigenvalue/eigenstate of \fqEqRef{comp:ad:bo:hamiltonian}} + \desc[german]{Born-Oppenheimer Potentialhyperfläche}{Die Nukleonen Newtons klassichen Bewegungsgleichungen auf der BO Hyperfläche wenn das System im elektronischen Grundzustand ist}{$E_\txe^0, \psi_\txe^0$ niedrigster Eigenwert/Eigenzustand vom \fqEqRef{comp:ad:bo:hamiltonian}} + \begin{gather} + V_\text{BO}\big(\{\vecR\}\big) = E_\txe^0\big(\{\vecR\}\big) \\ + M_I \ddot{\vecR}_I(t) = - \Grad_{\vecR_I} V_\text{BO}\big(\{\vecR(t)\}\big) + \end{gather} + \end{formula} + \begin{formula}{ansatz} + \desc{Ansatz for \secEqRef{approx}}{Product of single electronic and single nuclear state}{} + \desc[german]{Ansatz für \secEqRef{approx}}{Produkt aus einem einzelnen elektronischen Zustand und einem Nukleus-Zustand}{} + \eq{ + \psi_\text{BO} = c^{n0} \big(\{\vecR\}\big) \,\psi_\txe^0 \big(\{\vecr,\sigma\},\{\vecR\}\big) + } + \end{formula} + + \begin{formula}{limitations} + \desc{Limitations}{}{$\tau$ passage of time for electrons/nuclei, $L$ characteristic length scale of atomic dynamics, $\dot{\vec{R}}$ nuclear velocity, $\Delta E$ difference between two electronic states} + \desc[german]{Limitationen}{}{} + \ttxt{ + \eng{ + \begin{itemize} + \item Nuclei velocities must be small and electron energy state differences large + \item Nuclei need spin for effects like spin-orbit coupling + \item Nonadiabitc effects in photochemistry, proteins + \end{itemize} + Valid when Massey parameter $\xi \gg 1$ + } + } + \eq{ + \xi = \frac{\tau_\txn}{\tau_\txe} = \frac{L \Delta E}{\hbar \abs{\dot{\vecR}}} + } + \end{formula} + +\Subsection[ + \eng{Structure optimization} + \ger{Strukturoptimierung} +]{opt} + \begin{formula}{forces} + \desc{Forces}{}{} + \desc[german]{Kräfte}{}{} + \eq{\vec{F}_I = -\Grad_{\vecR_I} E \explOverEq{\fqEqRef{qm:se:hellmann_feynmann}} -\Braket{\psi(\vecR_I) | \left(\Grad_{\vecR_I} \hat{H}(\vecR_I)\right) | \psi(\vecR) }} + \end{formula} + \begin{formula}{ionic_cycle} + \desc{Ionic cycle}{\fqEqRef{comp:est:dft:ks:scf} for geometry optimization}{} + \desc[german]{}{}{} + \ttxt{ + \eng{ + \begin{enumerate} + \item Initial guess for $n(\vecr)$ + \begin{enumerate} + \item Calculate effective potential $V_\text{eff}$ + \item Solve \fqEqRef{comp:est:dft:ks:equation} + \item Calculate density $n(\vecr)$ + \item Repeat b-d until self consistent + \end{enumerate} + \item Calculate \secEqRef{forces} + \item If $F\neq0$, get new geometry by interpolating $R$ and restart + \end{enumerate} + } + } + \end{formula} + + \begin{formula}{transformation} + \desc{Transformation of atomic positions under stress}{}{$\alpha,\beta=1,2,3$ position components, $R$ position, $R(0)$ zero-strain position, $\ten{\epsilon}$ \qtyRef{strain} tensor} + \desc[german]{Transformation der Atompositionen unter Spannung}{}{$\alpha,\beta=1,2,3$ Positionskomponenten, $R$ Position, $R(0)$ Position ohne Dehnung, $\ten{\epsilon}$ \qtyRef{strain} Tensor} + \eq{R_\alpha(\ten{\epsilon}_{\alpha\beta}) = \sum_\beta \big(\delta_{\alpha\beta} + \ten{\epsilon}_{\alpha\beta}\big)R_\beta(0)} + \end{formula} + + \begin{formula}{stress_tensor} + \desc{Stress tensor}{}{$\Omega$ unit cell volume, \ten{\epsilon} \qtyRef{strain} tensor} + \desc[german]{Spannungstensor}{}{} + \eq{\ten{\sigma}_{\alpha,\beta} = \frac{1}{\Omega} \pdv{E_\text{total}}{\ten{\epsilon}_{\alpha\beta}}_{\ten{\epsilon}=0}} + \end{formula} + + \begin{formula}{pulay_stress} + \desc{Pulay stress}{}{} + \desc[german]{Pulay-Spannung}{}{} + \eq{ + N_\text{PW} \propto E_\text{cut}^\frac{3}{2} \propto \abs{\vec{G}_\text{max}}^3 + } + \ttxt{\eng{ + Number of plane waves $N_\text{PW}$ depends on $E_\text{cut}$. + If $G$ changes during optimization, $N_\text{PW}$ may change, thus the basis set can change. + This typically leads to too small volumes. + }} + \end{formula} + +\Subsection[ + \eng{Lattice vibrations} + \ger{Gitterschwingungen} +]{latvib} + \begin{formula}{force_constant_matrix} + \desc{Force constant matrix}{}{} + % \desc[german]{}{}{} + \eq{\Phi_{IJ}^{\mu\nu} = \pdv{V(\{\vecR\})}{R_I^\mu,R_J^\nu}_{\{\vecR_I\}=\{\vecR_I^0\}}} + \end{formula} + + \begin{formula}{harmonic_approx} + \desc{Harmonic approximation}{Hessian matrix, 2nd order Taylor expansion of the \fqEqRef{comp:ad:bo:surface} around every nucleus position $\vecR_I^0$}{$\Phi_{IJ}^{\mu\nu}$ \secEqRef{force_constant_matrix}, $s$ displacement} + \desc[german]{Harmonische Näherung}{Hesse matrix, Taylor Entwicklung der \fqEqRef{comp:ad:bo:surface} in zweiter Oddnung um Atomposition $\vecR_I^0$}{} + \eq{ V^\text{BO}(\{\vecR_I\}) \approx V^\text{BO}(\{\vecR_I^0\}) + \frac{1}{2} \sum_{I,J}^N \sum_{\mu,\nu}^3 s_I^\mu s_J^\nu \Phi_{IJ}^{\mu\nu} } + \end{formula} + + % solving difficult becaus we need to calculate (3N)^2 derivatives, Hellmann-Feynman cant be applied directly + % -> DFPT + + % finite-difference method + \Subsubsection[ + \eng{Finite difference method} + % \ger{} + ]{fin_diff} + + \begin{formula}{approx} + \desc{Approximation}{Assume forces in equilibrium structure vanish}{$\Delta s$ displacement of atom $J$} + % \desc[german]{}{}{} + \eq{\Phi_{IJ}^{\mu\nu} \approx \frac{\vecF_I^\mu(\vecR_1^0, \dots, \vecR_J^0+\Delta s_J^\nu,\dots, \vecR_N^0)}{\Delta s_J^\nu}} \end{formula} - \begin{formula}{ansatz} - \desc{Wave function ansatz}{}{$\psi_\text{en}^n$ eigenstate $n$ of \fqEqRef{comp:elst:hamiltonian}, $\psi_\txe^i$ eigenstate $i$ of \fqEqRef{comp:ad:bo:hamiltonian}, $\vecr,\vecR$ electron/nucleus positions, $\sigma$ electron spin, $c^{ni}$ coefficients} - \desc[german]{Wellenfunktion Ansatz}{}{} - \eq{\psi_\text{en}^n\big(\{\vecr,\sigma\},\{\vecR\}\big) = \sum_i c^{ni}\big(\{\vecR\}\big)\, \psi_\txe^i\big(\{\vecr,\sigma\},\{\vecR\}\big)} + \begin{formula}{dynamical_matrix} + \desc{Dynamical matrix}{Mass reduced \absRef[fourier transform]{fourier_transform} of the \fqEqRef{comp:ad:latvib:force_constant_matrix}}{$\vec{L}$ vector from origin to unit cell $n$, $\alpha/\beta$ atom index in th unit cell, $\vecq$ \qtyRef{wave_vector}, $\Phi$ \fqEqRef{comp:ad:latvib:force_constant_matrix}, $M$ \qtyRef{mass}} + % \desc[german]{}{}{} + \eq{D_{\alpha\beta}^{\mu\nu} = \frac{1}{\sqrt{M_\alpha M_\beta}} \sum_{n^\prime} \Phi_{\alpha\beta}^{\mu\nu}(n-n^\prime) \e^{\I \vec{q}(\vec{L}_n - \vec{L}_{n^\prime})}} \end{formula} - \begin{formula}{equation} - \desc{Equation}{}{} + + \begin{formula}{eigenvalue_equation} + \desc{Eigenvalue equation}{For a periodic crystal, reduces number of equations from $3N_p\times N$ to $3N_p$. Eigenvalues represent phonon band structure.}{$N_p$ number of atoms per unit cell, $\vecc$ displacement amplitudes, $\vecq$ \qtyRef{wave_vector}, $\mat{D}$ \secEqRef{dynamical_matrix}} + \desc[german]{Eigenwertgleichung}{}{} + \eq{\omega^2 \vecc(\vecq) = \mat{D}(\vecq) \vecc(\vecq) } + \end{formula} + + \Subsubsection[ + \eng{Anharmonic approaches} + \ger{Anharmonische Ansätze} + ]{anharmonic} + + \begin{formula}{qha} + \desc{Quasi-harmonic approximation}{}{} + \desc[german]{}{}{} + \ttxt{\eng{ + Include thermal expansion by assuming \fqEqRef{comp:ad:bo:surface} is volume dependant. + }} + \end{formula} + + \begin{formula}{pertubative} + \desc{Pertubative approaches}{}{} + % \desc[german]{Störungs}{}{} + \ttxt{\eng{ + Expand \fqEqRef{comp:ad:latvib:force_constant_matrix} to third order. + }} + \end{formula} + + + + +\Subsection[ + \eng{Molecular Dynamics} + \ger{Molekulardynamik} +]{md} \abbrLink{md}{MD} + \begin{formula}{desc} + \desc{Description}{}{} + \desc[german]{Beschreibung}{}{} + \ttxt{\eng{ + \begin{itemize} + \item Exact (within previous approximations) approach to treat anharmonic effects in materials. + \item Computes time-dependant observables. + \item Assumes fully classical nuclei. + \item Macroscropical observables from statistical ensembles + \item System evolves in time (ehrenfest). Number of points to consider does NOT scale with system size. + \item Exact because time dependance is studied explicitly, not via harmonic approx. + \end{itemize} + \TODO{cleanup} + }} + \end{formula} + + \begin{formula}{procedure} + \desc{MD simulation procedure}{}{} + \desc[german]{Ablauf von MD Simulationen}{}{} + \ttxt{\eng{ + \begin{enumerate} + \item Initialize with optimized geometry, interaction potential, ensemble, integration scheme, temperature/pressure control + \item Equilibrate to desired temperature/pressure (eg with statistical starting velocities) + \item Production run, run MD long enough to calculate desired observables + \end{enumerate} + }} + \end{formula} + + \Subsubsection[ + \eng{Ab-initio molecular dynamics} + \ger{Ab-initio molecular dynamics} + ]{ab-initio} + \begin{formula}{bomd} + \abbrLabel{BOMD} + \desc{Born-Oppenheimer MD (BOMD)}{}{} + \desc[german]{Born-Oppenheimer MD (BOMD)}{}{} + \ttxt{\eng{ + \begin{enumerate} + \item Calculate electronic ground state of current nucleui configuration $\{\vecR(t)\}$ with \abbrRef{ksdft} + \item \hyperref[f:comp:ad:opt:forces]{Calculate forces} from the \fqEqRef{comp:ad:bo:surface} + \item Update positions and velocities + \end{enumerate} + \begin{itemize} + \gooditem "ab-inito" - no empirical information required + \baditem Many expensive \abbrRef{dft} calculations + \end{itemize} + }} + \end{formula} + + \begin{formula}{cpmd} + \desc{Car-Parrinello MD (CPMD)}{}{$\mu$ electron orbital mass, $\varphi_i$ \abbrRef{ksdft} eigenststate, $\lambda_{ij}$ Lagrange multiplier} + \desc[german]{Car-Parrinello MD (CPMD)}{}{} + \ttxt{\eng{ + Evolve electronic wave function $\varphi$ (adiabatically) along with the nuclei \Rightarrow only one full \abbrRef{ksdft} + }} + \begin{gather} + M_I \odv[2]{\vecR_I}{t} = -\Grad_{\vecR_I} E[\{\varphi_i\},\{\vecR_I\}] \\ + % not using pdv because of comma in parens + % E[\{\varphi_i\}\{\vecR_I\}] = \Braket{\psi_0|H_\text{el}^\text{KS}|\psi_0} + \mu \odv[2]{\varphi_i(\vecr,t)}{t} = - \frac{\partial}{\partial\varphi_i^*(\vecr,t)} E[\{\varphi_i\},\{\vecR_I\}] + \sum_j \lambda_{ij} \varphi_j(\vecr,t) + \end{gather} + \end{formula} + + \Subsubsection[ + \eng{Force-field MD} + \ger{Force-field MD} + ]{ff} + + \begin{formula}{ffmd} + \desc{Force field MD (FFMD)}{}{} + % \desc[german]{}{}{} + \ttxt{\eng{ + \begin{itemize} + \item Use empirical interaction potential instead of electronic structure + \baditem Force fields need to be fitted for specific material \Rightarrorw not transferable + \gooditem Faster than \abbrRef{bomd} + \item Example: \absRef{lennard_jones} + \end{itemize} + }} + \end{formula} + + + + \Subsubsection[ + \eng{Integration schemes} + % \ger{} + ]{scheme} + \begin{ttext} + \eng{Procedures for updating positions and velocities to obey the equations of motion.} + \end{ttext} + + \begin{formula}{euler} + \desc{Euler method}{First-order procedure for solving \abbrRef{ode}s with a given initial value.\\Taylor expansion of $\vecR/\vecv (t+\Delta t)$}{} + \desc[german]{Euler-Verfahren}{Prozedur um gewöhnliche DGLs mit Anfangsbedingungen in erster Ordnung zu lösen.\\Taylor Entwicklung von $\vecR/\vecv (t+\Delta t)$}{} + \eq{ + \vecR(t+\Delta t) &= \vecR(t) + \vecv(t) \Delta t + \Order{\Delta t^2} \\ + \vecv(t+\Delta t) &= \vecv(t) + \veca(t) \Delta t + \Order{\Delta t^2} + } + \ttxt{\eng{ + Cumulative error scales linearly $\Order{\Delta t}$. Not time reversible. + }} + \end{formula} + + \begin{formula}{verlet} + \desc{Verlet integration}{Preverses time reversibility, does not require velocity updates}{} + \desc[german]{Verlet-Algorithmus}{Zeitumkehr-symmetrisch}{} + \eq{ + \vecR(t+\Delta t) = 2\vecR(t) -\vecR(t-\Delta t) + \veca(t) \Delta t^2 + \Order{\Delta t^4} + } + \end{formula} + + \begin{formula}{velocity-verlet} + \desc{Velocity-Verlet integration}{}{} % \desc[german]{}{}{} \eq{ - \label{eq:\fqname} - \left[E_\txe^j\big(\{\vecR\}\big) + \hat{T}_\txn + V_{\txn \leftrightarrow \txn} - E^n \right]c^{nj} = -\sum_i \Lambda_{ij} c^{ni}\big(\{\vecR\}\big) + \vecR(t+\Delta t) &= \vecR(t) + \vecv(t)\Delta t + \frac{1}{2} \veca(t) \Delta t^2 + \Order{\Delta t^4} \\ + \vecv(t+\Delta t) &= \vecv(t) + \frac{\veca(t) + \veca(t+\Delta t)}{2} \Delta t + \Order{\Delta t^4} } \end{formula} - \begin{formula}{coupling_operator} - \desc{Exact nonadiabtic coupling operator}{Electron-phonon couplings / electron-vibrational couplings}{$\psi^i_\txe$ electronic states, $\vecR$ nucleus position, $M$ nucleus \qtyRef{mass}} + + \TODO{leapfrog} + + \Subsubsection[ + \eng{Thermostats and barostats} + \ger{Thermostate und Barostate} + ]{stats} + \begin{formula}{velocity_rescaling} + \desc{Velocity rescaling}{Thermostat, keep temperature at $T_0$ by rescaling velocities. Does not allow temperature fluctuations and thus does not obey the \absRef{c_ensemble}}{$T$ target \qtyRef{temperature}, $M$ \qtyRef{mass} of nucleon $I$, $\vecv$ \qtyRef{velocity}, $f$ number of degrees of freedom, $\lambda$ velocity scaling parameter, \ConstRef{boltzmann}} % \desc[german]{}{}{} - \begin{multline} - \Lambda_{ij} = \int \d^3r (\psi_\txe^j)^* \left(-\sum_I \frac{\hbar^2\nabla_{\vecR_I}^2}{2M_I}\right) \psi_\txe^i \\ - + \sum_I \frac{1}{M_I} \int\d^3r \left[(\psi_\txe^j)^* (-i\hbar\nabla_{\vecR_I})\psi_\txe^i\right](-i\hbar\nabla_{\vecR_I}) - \end{multline} - \end{formula} - \begin{formula}{adiabatic_approx} - \desc{Adiabatic approximation}{Electronic configuration remains the same when atoms move}{$\Lambda_{ij}$ \fqEqRef{comp:ad:bo:coupling_operator}} - \desc[german]{Adiabatische Näherung}{Elektronenkonfiguration bleibt gleich bei Bewegung der Atome gleich}{} - \eq{\Lambda_{ij} = 0 \quad \text{\GT{for} } i\neq j} - \end{formula} - \begin{formula}{approx} - \desc{Born-Oppenheimer approximation}{}{\GT{see} \fqEqRef{comp:ad:bo:equation}} - \desc[german]{Born-Oppenheimer Näherung}{}{} - \begin{gather} - \Lambda_{ij} = 0 - \shortintertext{\fqEqRef{comp:ad:bo:equation} \Rightarrow} - \left[E_e^i\big(\{\vecR\}\big) + \hat{T}_\txn - E^n\right]c^{ni}\big(\{\vecR\}\big) = 0 - \end{gather} - \end{formula} - - \begin{formula}{surface} - \desc{Born-Oppenheimer surface}{Potential energy surface (PES)\\ The nuclei follow Newtons equations of motion on the BO surface if the system is in the electronic ground state}{$E_\txe^0, \psi_\txe^0$ lowest eigenvalue/eigenstate of \fqEqRef{comp:ad:bo:hamiltonian}} - \desc[german]{Born-Oppenheimer Potentialhyperfläche}{Die Nukleonen Newtons klassichen Bewegungsgleichungen auf der BO Hyperfläche wenn das System im elektronischen Grundzustand ist}{$E_\txe^0, \psi_\txe^0$ niedrigster Eigenwert/Eigenzustand vom \fqEqRef{comp:ad:bo:hamiltonian}} - \begin{gather} - V_\text{BO}\big(\{\vecR\}\big) = E_\txe^0\big(\{\vecR\}\big) \\ - M_I \ddot{\vecR}_I(t) = - \Grad_{\vecR_I} V_\text{BO}\big(\{\vecR(t)\}\big) - \shortintertext{\GT{ansatz} \GT{for} \fqEqRef{comp:ad:bo:approx}} - \psi_\text{BO} = c^{n0} \big(\{\vecR\}\big) \,\psi_\txe^0 \big(\{\vecr,\sigma\},\{\vecR\}\big) - \end{gather} - \end{formula} - - \begin{formula}{limitations} - \desc{Limitations}{}{} - \desc[german]{Limitationen}{}{} - \ttxt{ - \eng{ - \begin{itemize} - \item Nuclei velocities must be small and electron energy state differences large - \item Nuclei need spin for effects like spin-orbit coupling - \item Nonadiabitc effects in photochemistry, proteins - \end{itemize} - } + \eq{ + \Delta T(t) &= T_0 - T(t) \\ + &= \sum_I^N \frac{M_I\,(\lambda \vecv_I(t))^2}{f\kB} - \sum_I^N \frac{M_I\,\vecv_I(t)^2}{f\kB} \\ + &= (\lambda^2 - 1) T(t) } - \end{formula} - \TODO{geometry optization?, lattice vibrations (harmionic approx, dynamical matrix)} + \eq{\lambda = \sqrt{\frac{T_0}{T(t)}}} + \end{formula} + \begin{formula}{berendsen} + \desc{Berendsen thermostat}{Does not obey \absRef{c_ensemble} but efficiently brings system to target temperature}{} + % \desc[german]{}{}{} + \eq{\odv{T}{t} = \frac{T_0-T}{\tau}} + \end{formula} - \Subsection[ - \eng{Molecular Dynamics} - \ger{Molekulardynamik} - ]{md} - \begin{ttext} - \eng{Statistical method} - - \end{ttext} + \begin{formula}{nose-hoover} + \desc{Nosé-Hoover thermostat}{Control the temperature with by time stretching with an associated mass.\\Compliant with \absRef{c_ensemble}}{$s$ scaling factor, $Q$ associated "mass", $\mathcal{L}$ \absRef{lagrangian}, $g$ degrees of freedom} + \desc[german]{Nosé-Hoover Thermostat}{}{} + \begin{gather} + \d\tilde{t} = \tilde{s}\d t \\ + \mathcal{L} = \sum_{I=1}^N \frac{1}{2} M_I \tilde{s}^2 v_i^2 - V(\tilde{\vecR}_1, \ldots, \tilde{\vecR}_I, \ldots, \tilde{\vecR}_N) + \frac{1}{2} Q \dot{\tilde{s}}^2 - g \kB T_0 \ln \tilde{s} + \end{gather} + \end{formula} - \TODO{ab-initio MD, force-field MD} + \Subsubsection[ + \eng{Calculating observables} + \ger{Berechnung von Observablen} + ]{obs} + \begin{formula}{spectral_density} + \desc{Spectral density}{Wiener-Khinchin theorem\\\absRef{fourier_transform} of \absRef{autocorrelation}}{$C$ \absRef{autocorrelation}} + \desc[german]{Spektraldichte}{Wiener-Khinchin Theorem\\\absRef{fourier_transform} of \absRef{autocorrelation}}{} + \eq{S(\omega) = \int_{-\infty}^\infty \d\tau C(\tau) \e^{-\I\omega t} } + \end{formula} + \begin{formula}{vdos} \abbrLabel{VDOS} + \desc{Vibrational density of states (VDOS)}{}{$S_{v_i}$ velocity \secEqRef{spectral_density} of particle $I$} + \desc[german]{Vibrationszustandsdicht (VDOS)}{}{} + \eq{g(\omega) \sim \sum_{I=1}^N M_I S_{v_I}(\omega)} + \end{formula} diff --git a/src/comp/elsth.tex b/src/comp/elsth.tex deleted file mode 100644 index 38748e4..0000000 --- a/src/comp/elsth.tex +++ /dev/null @@ -1,183 +0,0 @@ -\Section[ - \eng{Electronic structure theory} - % \ger{} -]{elst} - \begin{formula}{kinetic_energy} - \desc{Kinetic energy}{of species $i$}{$i$ = nucleons/electrons, $N$ number of particles, $m$ \qtyRef{mass}} - \desc[german]{Kinetische Energie}{von Spezies $i$}{$i$ = Nukleonen/Elektronen, $N$ Teilchenzahl, $m$ \qtyRef{mass}} - \eq{\hat{T}_i &= -\sum_{n=1}^{N_i} \frac{\hbar^2}{2 m_i} \vec{\nabla}^2_n} - \end{formula} - \begin{formula}{potential_energy} - \desc{Electrostatic potential}{between species $i$ and $j$}{$i,j$ = nucleons/electrons, $r$ particle position, $Z_i$ charge of species $i$, \ConstRef{charge}} - \desc[german]{Elektrostatisches Potential}{zwischen Spezies $i$ und $j$}{} - \eq{\hat{V}_{i \leftrightarrow j} &= -\sum_{k,l} \frac{Z_i Z_j e^2}{\abs{\vecr_k - \vecr_l}}} - \end{formula} - \begin{formula}{hamiltonian} - \desc{Electronic structure Hamiltonian}{}{$\hat{T}$ \fqEqRef{comp:elsth:kinetic_energy}, $\hat{V}$ \fqEqRef{comp:elsth:potential_energy}, $\txe$ \GT{electrons}, $\txn$ \GT{nucleons}} - \eq{\hat{H} &= \hat{T}_\txe + \hat{T}_\txn + V_{\txe \leftrightarrow \txe} + V_{\txn \leftrightarrow \txe} + V_{\txn \leftrightarrow \txn}} - \end{formula} - \begin{formula}{mean_field} - \desc{Mean field approximation}{Replaces 2-particle operator by 1-particle operator}{Example for Coulumb interaction between many electrons} - \desc[german]{Molekularfeldnäherung}{Ersetzt 2-Teilchen Operator durch 1-Teilchen Operator}{Beispiel für Coulumb Wechselwirkung zwischen Elektronen} - \eq{ - \frac{1}{2}\sum_{i\neq j} \frac{e^2}{\abs{\vec{r}_i - \vec{r}_j}} \approx \sum_{i} V_\text{eff}(\vec{r}_i) - } - \end{formula} - - -\Subsection[ - \eng{Tight-binding} - \ger{Modell der stark gebundenen Elektronen / Tight-binding} -]{tb} - \begin{formula}{assumptions} - \desc{Assumptions}{}{} - \desc[german]{Annahmen}{}{} - \ttxt{ - \eng{ - \begin{itemize} - \item Atomic wave functions are localized \Rightarrow Small overlap, interaction cutoff - \end{itemize} - } - } - \end{formula} - \begin{formula}{hamiltonian} - \desc{Tight-binding Hamiltonian}{in second quantized form}{$\hat{a}_i^\dagger$, $\hat{a}_i$ \GT{creation_annihilation_ops} create/destory an electron on site $i$, $\epsilon_i$ on-site energy, $t_{i,j}$ hopping amplitude, usually $\epsilon$ and $t$ are determined from experiments or other methods} - \desc[german]{Tight-binding Hamiltonian}{in zweiter Quantisierung}{$\hat{a}_i^\dagger$, $\hat{a}_i$ \GT{creation_annihilation_ops} erzeugen/vernichten ein Elektron auf Platz $i$, $\epsilon_i$ on-site Energie, $t_{i,j}$ hopping Amplitude, meist werden $\epsilon$ und $t$ aus experimentellen Daten oder anderen Methoden bestimmt} - \eq{\hat{H} = \sum_i \epsilon_i \hat{a}_i^\dagger \hat{a}_i - \sum_{i,j} t_{i,j} \left(\hat{a}_i^\dagger \hat{a}_j + \hat{a}_j^\dagger \hat{a}_i\right)} - \end{formula} - - - -\Subsection[ - \eng{Density functional theory (DFT)} - \ger{Dichtefunktionaltheorie (DFT)} -]{dft} - \Subsubsection[ - \eng{Hartree-Fock} - \ger{Hartree-Fock} - ]{hf} - \begin{formula}{description} - \desc{Description}{}{} - \desc[german]{Beschreibung}{}{} - \begin{ttext} - \eng{ - \begin{itemize} - \item \fqEqRef{comp:elst:mean_field} theory obeying the Pauli principle - \item Self-interaction free: Self interaction is cancelled out by the Fock-term - \end{itemize} - } - \end{ttext} - \end{formula} - \begin{formula}{equation} - \desc{Hartree-Fock equation}{}{ - $\varphi_\xi$ single particle wavefunction of $\xi$th orbital, - $\hat{T}$ kinetic electron energy, - $\hat{V}_{\text{en}}$ electron-nucleus attraction, - $\hat{V}_{\text{HF}}$ \fqEqRef{comp:dft:hf:potential}, - } - \desc[german]{Hartree-Fock Gleichung}{}{ - $\varphi_\xi$ ein-Teilchen Wellenfunktion des $\xi$-ten Orbitals, - $\hat{T}$ kinetische Energie der Elektronen, - $\hat{V}_{\text{en}}$ Electron-Kern Anziehung, - $\hat{V}_{\text{HF}}$ \fqEqRef{comp:dft:hf:potential} - } - \eq{ - \left(\hat{T} + \hat{V}_{\text{en}} + \hat{V}_{\text{HF}}^\xi\right)\varphi_\xi(x) = \epsilon_\xi \varphi_\xi(x) - } - \end{formula} - \begin{formula}{potential} - \desc{Hartree-Fock potential}{}{} - \desc[german]{Hartree Fock Potential}{}{} - \eq{ - V_{\text{HF}}^\xi(\vecr) = - \sum_{\vartheta} \int \d x' - \frac{e^2}{\abs{\vecr - \vecr'}} - \left( - \underbrace{\abs{\varphi_\xi(x')}^2}_{\text{Hartree-Term}} - - \underbrace{\frac{\varphi_{\vartheta}^*(x') \varphi_{\xi}(x') \varphi_{\vartheta}(x)}{\varphi_\xi(x)}}_{\text{Fock-Term}} - \right) - } - \end{formula} - \begin{formula}{scf} - \desc{Self-consistent field cycle}{}{} - % \desc[german]{}{}{} - \ttxt{ - \eng{ - \begin{enumerate} - \item Initial guess for $\psi$ - \item Solve SG for each particle - \item Make new guess for $\psi$ - \end{enumerate} - } - } - \end{formula} - - \Subsubsection[ - \eng{Hohenberg-Kohn Theorems} - \ger{Hohenberg-Kohn Theoreme} - ]{hk} - \begin{formula}{hk1} - \desc{Hohenberg-Kohn theorem (HK1)}{}{} - \desc[german]{Hohenberg-Kohn Theorem (HK1)}{}{} - \ttxt{ - \eng{For any system of interacting electrons, the ground state electron density $n(\vecr)$ determines $\hat{V}_\text{ext}$ uniquely up to a trivial constant. } - \ger{Die Elektronendichte des Grundzustandes $n(\vecr)$ bestimmt ein einzigartiges $\hat{V}_{\text{ext}}$ eines Systems aus interagierenden Elektronen bis auf eine Konstante.} - } - \end{formula} - \begin{formula}{hk2} - \desc{Hohenberg-Kohn theorem (HK2)}{}{} - \desc[german]{Hohenberg-Kohn Theorem (HK2)}{}{} - \ttxt{ - \eng{Given the energy functional $E[n(\vecr)]$, the ground state density and energy can be obtained variationally. The density that minimizes the total energy is the ecxact ground state density. } - \ger{Für ein Energiefunktional $E[n(\vecr)]$ kann die Grundzustandsdichte und Energie durch systematische Variation bestimmt werden. Die Dichte, welche die Gesamtenergie minimiert ist die exakte Grundzustandsichte. } - } - \end{formula} - - \Subsubsection[ - \eng{Kohn-Sham DFT} - \ger{Kohn-Sham DFT} - ]{ks} - \begin{formula}{map} - \desc{Kohn-Sham map}{}{} - \desc[german]{Kohn-Sham Map}{}{} - \ttxt{ - \eng{Maps fully interacting system of electrons to a system of non-interacting electrons with the same ground state density $n^\prime(\vecr) = n(\vecr)$} - } - \eq{n(\vecr) = \sum_{i=1}^N \abs{\phi_i(\vecr)}^2} - \end{formula} - \begin{formula}{functional} - \desc{Kohn-Sham functional}{}{$T_\text{KS}$ kinetic enery, $V_\text{ext}$ external potential, $E_\txH$ \hyperref[f:comp:elst:dft:hf:potential]{Hartree term}, $E_\text{XC}$ exchange correlation functional} - \desc[german]{Kohn-Sham Funktional}{}{} - \eq{E_\text{KS}[n(\vecr)] = T_\text{KS}[n(\vecr)] + V_\text{ext}[n(\vecr)] + E_\text{H}[n(\vecr)] + E_\text{XC}[n(\vecr)] } - \end{formula} - - \begin{formula}{equation} - \desc{Kohn-Sham equation}{Solving it uses up a large portion of supercomputer resources}{$\phi_i^\text{KS}$ KS orbitals} - \desc[german]{Kohn-Sham Gleichung}{Die Lösung der Gleichung macht einen großen Teil der Supercomputer Ressourcen aus}{} - \begin{multline} - \biggr\{ - -\frac{\hbar^2\nabla^2}{2m} - + v_\text{ext}(\vecr) - + e^2 \int\d^3 \vecr^\prime \frac{n(\vecr^\prime)}{\abs{\vecr-\vecr^\prime}} \\ - + \pdv{E_\txX[n(\vecr)]}{n(\vecr)} - + \pdv{E_\txC[n(\vecr)]}{n(\vecr)} - \biggr\} \phi_i^\text{KS}(\vecr) =\\ - = \epsilon_i^\text{KS} \phi_i^\text{KS}(\vecr) - \end{multline} - \end{formula} - \begin{formula}{scf} - \desc{Self-consistent field cycle for Kohn-Sham}{}{} - % \desc[german]{}{}{} - \ttxt{ - \itemsep=\parsep - \eng{ - \begin{enumerate} - \item Initial guess for $n(\vecr)$ - \item Calculate effective potential $V_\text{eff}$ - \item Solve \fqEqRef{comp:elst:dft:ks:equation} - \item Calculate density $n(\vecr)$ - \item Repeat 2-4 until self consistent - \end{enumerate} - } - } - \end{formula} diff --git a/src/comp/est.tex b/src/comp/est.tex new file mode 100644 index 0000000..542036c --- /dev/null +++ b/src/comp/est.tex @@ -0,0 +1,289 @@ +\Section[ + \eng{Electronic structure theory} + % \ger{} +]{est} + +\begin{formula}{kinetic_energy} + \desc{Kinetic energy}{of species $i$}{$i$ = nucleons/electrons, $N$ number of particles, $m$ \qtyRef{mass}} + \desc[german]{Kinetische Energie}{von Spezies $i$}{$i$ = Nukleonen/Elektronen, $N$ Teilchenzahl, $m$ \qtyRef{mass}} + \eq{\hat{T}_i &= -\sum_{n=1}^{N_i} \frac{\hbar^2}{2 m_i} \vec{\nabla}^2_n} +\end{formula} +\begin{formula}{potential_energy} + \desc{Electrostatic potential}{between species $i$ and $j$}{$i,j$ = nucleons/electrons, $r$ particle position, $Z_i$ charge of species $i$, \ConstRef{charge}} + \desc[german]{Elektrostatisches Potential}{zwischen Spezies $i$ und $j$}{} + \eq{\hat{V}_{i \leftrightarrow j} &= -\sum_{k,l} \frac{Z_i Z_j e^2}{\abs{\vecr_k - \vecr_l}}} +\end{formula} +\begin{formula}{hamiltonian} + \desc{Electronic structure Hamiltonian}{}{$\hat{T}$ \fqEqRef{comp:est:kinetic_energy}, $\hat{V}$ \fqEqRef{comp:est:potential_energy}, $\txe$ \GT{electrons}, $\txn$ \GT{nucleons}} + \eq{\hat{H} &= \hat{T}_\txe + \hat{T}_\txn + V_{\txe \leftrightarrow \txe} + V_{\txn \leftrightarrow \txe} + V_{\txn \leftrightarrow \txn}} +\end{formula} +\begin{formula}{mean_field} + \desc{Mean field approximation}{Replaces 2-particle operator by 1-particle operator}{Example for Coulomb interaction between many electrons} + \desc[german]{Molekularfeldnäherung}{Ersetzt 2-Teilchen Operator durch 1-Teilchen Operator}{Beispiel für Coulomb Wechselwirkung zwischen Elektronen} + \eq{ + \frac{1}{2}\sum_{i\neq j} \frac{e^2}{\abs{\vec{r}_i - \vec{r}_j}} \approx \sum_{i} V_\text{eff}(\vec{r}_i) + } +\end{formula} + + +\Subsection[ + \eng{Tight-binding} + \ger{Modell der stark gebundenen Elektronen / Tight-binding} +]{tb} + \begin{formula}{assumptions} + \desc{Assumptions}{}{} + \desc[german]{Annahmen}{}{} + \ttxt{ + \eng{ + \begin{itemize} + \item Atomic wave functions are localized \Rightarrow Small overlap, interaction cutoff + \end{itemize} + } + } + \end{formula} + \begin{formula}{hamiltonian} + \desc{Tight-binding Hamiltonian}{in second quantized form}{$\hat{a}_i^\dagger$, $\hat{a}_i$ \GT{creation_annihilation_ops} create/destory an electron on site $i$, $\epsilon_i$ on-site energy, $t_{i,j}$ hopping amplitude, usually $\epsilon$ and $t$ are determined from experiments or other methods} + \desc[german]{Tight-binding Hamiltonian}{in zweiter Quantisierung}{$\hat{a}_i^\dagger$, $\hat{a}_i$ \GT{creation_annihilation_ops} erzeugen/vernichten ein Elektron auf Platz $i$, $\epsilon_i$ on-site Energie, $t_{i,j}$ hopping Amplitude, meist werden $\epsilon$ und $t$ aus experimentellen Daten oder anderen Methoden bestimmt} + \eq{\hat{H} = \sum_i \epsilon_i \hat{a}_i^\dagger \hat{a}_i - \sum_{i,j} t_{i,j} \left(\hat{a}_i^\dagger \hat{a}_j + \hat{a}_j^\dagger \hat{a}_i\right)} + \end{formula} + + + +\Subsection[ + \eng{Density functional theory (DFT)} + \ger{Dichtefunktionaltheorie (DFT)} +]{dft} + \abbrLink{dft}{DFT} + \Subsubsection[ + \eng{Hartree-Fock} + \ger{Hartree-Fock} + ]{hf} + \begin{formula}{description} + \desc{Description}{}{} + \desc[german]{Beschreibung}{}{} + \begin{ttext} + \eng{ + \begin{itemize} + \item Assumes wave functions are \fqEqRef{qm:other:slater_det} \Rightarrow Approximation + \item \fqEqRef{comp:est:mean_field} theory obeying the Pauli principle + \item Self-interaction free: Self interaction is cancelled out by the Fock-term + \end{itemize} + } + \end{ttext} + \end{formula} + \begin{formula}{equation} + \desc{Hartree-Fock equation}{}{ + $\varphi_\xi$ single particle wavefunction of $\xi$th orbital, + $\hat{T}$ kinetic electron energy, + $\hat{V}_{\text{en}}$ electron-nucleus attraction, + $\hat{V}_{\text{HF}}$ \fqEqRef{comp:dft:hf:potential}, + } + \desc[german]{Hartree-Fock Gleichung}{}{ + $\varphi_\xi$ ein-Teilchen Wellenfunktion des $\xi$-ten Orbitals, + $\hat{T}$ kinetische Energie der Elektronen, + $\hat{V}_{\text{en}}$ Electron-Kern Anziehung, + $\hat{V}_{\text{HF}}$ \fqEqRef{comp:dft:hf:potential} + } + \eq{ + \left(\hat{T} + \hat{V}_{\text{en}} + \hat{V}_{\text{HF}}^\xi\right)\varphi_\xi(x) = \epsilon_\xi \varphi_\xi(x) + } + \end{formula} + \begin{formula}{potential} + \desc{Hartree-Fock potential}{}{} + \desc[german]{Hartree Fock Potential}{}{} + \eq{ + V_{\text{HF}}^\xi(\vecr) = + \sum_{\vartheta} \int \d x' + \frac{e^2}{\abs{\vecr - \vecr'}} + \left( + \underbrace{\abs{\varphi_\xi(x')}^2}_{\text{Hartree-Term}} + - \underbrace{\frac{\varphi_{\vartheta}^*(x') \varphi_{\xi}(x') \varphi_{\vartheta}(x)}{\varphi_\xi(x)}}_{\text{Fock-Term}} + \right) + } + \end{formula} + \begin{formula}{scf} + \desc{Self-consistent field cycle}{}{} + % \desc[german]{}{}{} + \ttxt{ + \eng{ + \begin{enumerate} + \item Initial guess for $\psi$ + \item Solve SG for each particle + \item Make new guess for $\psi$ + \end{enumerate} + } + } + \end{formula} + + \Subsubsection[ + \eng{Hohenberg-Kohn Theorems} + \ger{Hohenberg-Kohn Theoreme} + ]{hk} + \begin{formula}{hk1} + \desc{Hohenberg-Kohn theorem (HK1)}{}{} + \desc[german]{Hohenberg-Kohn Theorem (HK1)}{}{} + \ttxt{ + \eng{For any system of interacting electrons, the ground state electron density $n(\vecr)$ determines $\hat{V}_\text{ext}$ uniquely up to a trivial constant. } + \ger{Die Elektronendichte des Grundzustandes $n(\vecr)$ bestimmt ein einzigartiges $\hat{V}_{\text{ext}}$ eines Systems aus interagierenden Elektronen bis auf eine Konstante.} + } + \end{formula} + \begin{formula}{hk2} + \desc{Hohenberg-Kohn theorem (HK2)}{}{} + \desc[german]{Hohenberg-Kohn Theorem (HK2)}{}{} + \ttxt{ + \eng{Given the energy functional $E[n(\vecr)]$, the ground state density and energy can be obtained variationally. The density that minimizes the total energy is the ecxact ground state density. } + \ger{Für ein Energiefunktional $E[n(\vecr)]$ kann die Grundzustandsdichte und Energie durch systematische Variation bestimmt werden. Die Dichte, welche die Gesamtenergie minimiert ist die exakte Grundzustandsichte. } + } + \end{formula} + + \begin{formula}{density} + \desc{Ground state electron density}{}{} + \desc[german]{Grundzustandselektronendichte}{}{} + \eq{n(\vecr) = \Braket{\psi_0|\sum_{i=1}^N \delta(\vecr-\vecr_i)|\psi_0}} + \end{formula} + + \Subsubsection[ + \eng{Kohn-Sham DFT} + \ger{Kohn-Sham DFT} + ]{ks} + \abbrLink{ksdft}{KS-DFT} + \begin{formula}{map} + \desc{Kohn-Sham map}{}{} + \desc[german]{Kohn-Sham Map}{}{} + \ttxt{ + \eng{Maps fully interacting system of electrons to a system of non-interacting electrons with the same ground state density $n^\prime(\vecr) = n(\vecr)$} + } + \eq{n(\vecr) = \sum_{i=1}^N \abs{\phi_i(\vecr)}^2} + \end{formula} + \begin{formula}{functional} + \desc{Kohn-Sham functional}{}{$T_\text{KS}$ kinetic enery, $V_\text{ext}$ external potential, $E_\txH$ \hyperref[f:comp:est:dft:hf:potential]{Hartree term}, $E_\text{XC}$ \fqEqRef{comp:est:dft:xc:xc}} + \desc[german]{Kohn-Sham Funktional}{}{} + \eq{E_\text{KS}[n(\vecr)] = T_\text{KS}[n(\vecr)] + V_\text{ext}[n(\vecr)] + E_\text{H}[n(\vecr)] + E_\text{XC}[n(\vecr)] } + \end{formula} + + \begin{formula}{equation} + \desc{Kohn-Sham equation}{Exact single particle \abbrRef{schroedinger_equation} (though often exact $E_\text{XC}$ is not known)\\ Solving it uses up a large portion of supercomputer resources}{$\phi_i^\text{KS}$ KS orbitals, $\int\d^3r v_\text{ext}(\vecr)n(\vecr)=V_\text{ext}[n(\vecr)]$} + \desc[german]{Kohn-Sham Gleichung}{Exakte Einteilchen-\abbrRef{schroedinger_equation} (allerdings ist das exakte $E_\text{XC}$ oft nicht bekannt)\\ Die Lösung der Gleichung macht einen großen Teil der Supercomputer Ressourcen aus}{} + \begin{multline} + \biggr\{ + -\frac{\hbar^2\nabla^2}{2m} + + v_\text{ext}(\vecr) + + e^2 \int\d^3 \vecr^\prime \frac{n(\vecr^\prime)}{\abs{\vecr-\vecr^\prime}} \\ + + \pdv{E_\txX[n(\vecr)]}{n(\vecr)} + + \pdv{E_\txC[n(\vecr)]}{n(\vecr)} + \biggr\} \phi_i^\text{KS}(\vecr) =\\ + = \epsilon_i^\text{KS} \phi_i^\text{KS}(\vecr) + \end{multline} + \end{formula} + \begin{formula}{scf} + \desc{Self-consistent field cycle for Kohn-Sham}{}{} + % \desc[german]{}{}{} + \ttxt{ + \itemsep=\parsep + \eng{ + \begin{enumerate} + \item Initial guess for $n(\vecr)$ + \item Calculate effective potential $V_\text{eff}$ + \item Solve \fqEqRef{comp:est:dft:ks:equation} + \item Calculate density $n(\vecr)$ + \item Repeat 2-4 until self consistent + \end{enumerate} + } + } + \end{formula} + + \Subsubsection[ + \eng{Exchange-Correlation functionals} + \ger{Exchange-Correlation Funktionale} + ]{xc} + \begin{formula}{xc} + \desc{Exchange-Correlation functional}{}{} + \desc[german]{Exchange-Correlation Funktional}{}{} + \eq{ E_\text{XC}[n(\vecr)] = \Braket{\hat{T}} - T_\text{KS}[n(\vecr)] + \Braket{\hat{V}_\text{int}} - E_\txH[n(\vecr)] } + \ttxt{\eng{ + Accounts for: + \begin{itemize} + \item Kinetic energy difference between interaction and non-interacting system + \item Exchange energy due to Pauli principle + \item Correlation energy due to many-body Coulomb interaction (not accounted for in mean field Hartree term $E_\txH$) + \end{itemize} + }} + \end{formula} + \begin{formula}{lda} + \desc{Local density approximation (LDA)}{Simplest DFT functionals}{$\epsilon_\txX$ calculated exchange energy from \hyperref[f:comp:qmb:models:heg]{HEG model}, $\epsilon_\txC$ correlation energy calculated with \fqSecRef{comp:qmb:methods:qmonte-carlo}} + \desc[german]{}{}{} + \abbrLabel{LDA} + \eq{E_\text{XC}^\text{LDA}[n(\vecr)] = \int \d^3r\,n(r) \Big[\epsilon_\txX[n(\vecr)] + \epsilon_\txC[n(\vecr)]\Big]} + \end{formula} + + \begin{formula}{gga} + \desc{Generalized gradient approximation (GGA)}{}{$\epsilon_\txX$ calculated exchange energy from \hyperref[f:comp:qmb:models:heg]{HEG model}, $F_\text{XC}$ function containing exchange-correlation energy dependency on $n$ and $\Grad n$} + \desc[german]{}{}{} + \abbrLabel{GGA} + \eq{E_\text{XC}^\text{GGA}[n(\vecr)] = \int \d^3r\,n(r) \epsilon_\txX[n(\vecr)]\,F_\text{XC}[n(\vecr), \Grad n(\vecr)]} + \end{formula} + + \TODO{PBE} + + \begin{formula}{hybrid} + \desc{Hybrid functionals}{}{} + \desc[german]{Hybride Funktionale}{}{$\alpha$ mixing paramter, $E_\txX$ exchange energy, $E_\txC$ correlation energy} + \eq{\alpha E_\txX^\text{HF} + (1-\alpha) E_\txX^\text{GGA} + E_\txC^\text{GGA}} + \ttxt{\eng{ + Include \hyperref[f:comp:dft:hf:potential]{Fock term} (exact exchange) in other functional, like \abbrRef{gga}. Computationally expensive + }} + + \end{formula} + + + \begin{formula}{range-separated-hybrid} + \desc{Range separated hyrid functionals (RSH)}{Here HSE as example}{$\alpha$ mixing paramter, $E_\txX$ exchange energy, $E_\txC$ correlation energy} + % \desc[german]{}{}{} + \begin{gather} + \frac{1}{r} = \frac{\erf(\omega r)}{r} + \frac{\erfc{\omega r}}{r} \\ + E_\text{XC}^\text{HSE} = \alpha E_\text{X,SR}^\text{HF}(\omega) + (1-\alpha)E_\text{X,SR}^\text{GGA}(\omega) + E_\text{X,LR}^\text{GGA}(\omega) + E_\txC^\text{GGA} + \end{gather} + \separateEntries + \ttxt{\eng{ + Use \abbrRef{gga} and \hyperref[comp:est:dft:hf:potential]{Fock} exchange for short ranges (SR) and only \abbrRef{GGA} for long ranges (LR). + \abbrRef{GGA} correlation is always used. Useful when dielectric screening reduces long range interactions, saves computational cost. + }} + \end{formula} + + \begin{formula}{comparison} + \desc{Comparison of DFT functionals}{}{} + \desc[german]{Vergleich von DFT Funktionalen}{}{} + \begin{tabular}{l|c} + \hyperref[f:comp:est:dft:hf:potential]{Hartree-Fock} & only exchange, no correlation \Rightarrow upper bound of GS energy \\ + \abbrRef{lda} & understimates e repulsion \Rightarrow Overbinding \\ + \abbrRef{gga} & underestimate band gap \\ + hybrid & underestimate band gap + \end{tabular} + \end{formula} + + \Subsubsection[ + \eng{Basis sets} + \ger{Basis-Sets} + ]{basis} + \begin{formula}{plane_wave} + \desc{Plane wave basis}{Plane wave ansatz in \fqEqRef{comp:est:dft:ks:equation}\\Good for periodic structures, allows computation parallelization over a sample points in the \abbrRef{brillouin_zone}}{} + \desc[german]{Ebene Wellen als Basis}{}{} + \eq{\sum_{\vecG^\prime} \left[\frac{\hbar^2 \abs{\vecG+\veck}^2}{2m} \delta_{\vecG,\vecG^\prime} + V_\text{eff}(\vecG-\vecG^\prime)\right] c_{i,\veck,\vecG^\prime} = \epsilon_{i,\veck} c_{i,\veck,\vecG}} + \end{formula} + \begin{formula}{plane_wave_cutoff} + \desc{Plane wave cutoff}{Number of plane waves included in the calculation must be finite}{} + % \desc[german]{}{}{} + \eq{E_\text{cutoff} = \frac{\hbar^2 \abs{\veck+\vecG}^2}{2m}} + \end{formula} + + \Subsubsection[ + \eng{Pseudo-Potential method} + \ger{Pseudopotentialmethode} + ]{pseudo} + \begin{formula}{ansatz} + \desc{Ansatz}{}{} + \desc[german]{Ansatz}{}{} + \ttxt{\eng{ + Core electrons are absorbed into the potential since they do not contribute much to interesting properties. + }} + \end{formula} diff --git a/src/comp/ml.tex b/src/comp/ml.tex index c481ca4..ed8b7f8 100644 --- a/src/comp/ml.tex +++ b/src/comp/ml.tex @@ -80,5 +80,5 @@ \eng{Gradient descent} \ger{Gradientenverfahren} ]{gd} - \TODO{TODO} + \TODO{in lecture 30 CMP} diff --git a/src/comp/qmb.tex b/src/comp/qmb.tex index bd6c3e4..26c88a1 100644 --- a/src/comp/qmb.tex +++ b/src/comp/qmb.tex @@ -2,6 +2,28 @@ \eng{Quantum many-body physics} \ger{Quanten-Vielteilchenphysik} ]{qmb} + \Subsection[ + \eng{Quantum many-body models} + \ger{Quanten-Vielteilchenmodelle} + ]{models} + \begin{formula}{heg} + \desc{Homogeneous electron gas (HEG)}{Also "Jellium"}{} + \desc[german]{}{}{} + \ttxt{ + \eng{Both positive (nucleus) and negative (electron) charges are distributed uniformly.} + } + \end{formula} + + \Subsection[ + \eng{Methods} + \ger{Methoden} + ]{methods} + \Subsubsection[ + \eng{Quantum Monte-Carlo} + \ger{Quantum Monte-Carlo} + ]{qmonte-carlo} + + \TODO{TODO} \Subsection[ \eng{Importance sampling} diff --git a/src/constants.tex b/src/constants.tex index cce5235..4b4dd12 100644 --- a/src/constants.tex +++ b/src/constants.tex @@ -40,7 +40,7 @@ \desc{Faraday constant}{Electric charge of one mol of single-charged ions}{\ConstRef{avogadro}, \ConstRef{boltzmann}} \desc[german]{Faraday-Konstante}{Elektrische Ladungs von einem Mol einfach geladener Ionen}{} \constant{F}{def}{ - \val{9.64853321233100184}{\coulomb\per\mol} + \val{9.64853321233100184\xE{4}}{\coulomb\per\mol} \val{\NA\,e}{} } \end{formula} diff --git a/src/ed/misc.tex b/src/ed/misc.tex index 1204d16..ccd05b7 100644 --- a/src/ed/misc.tex +++ b/src/ed/misc.tex @@ -98,19 +98,7 @@ \TODO{sort} - \begin{formula}{impedance_c} - \desc{Impedance of a capacitor}{}{} - \desc[german]{Impedanz eines Kondesnators}{}{} - \eq{Z_{C} = \frac{1}{i\omega C}} - \end{formula} - \begin{formula}{impedance_l} - \desc{Impedance of an inductor}{}{} - \desc[german]{Impedanz eines Induktors}{}{} - \eq{Z_{L} = i\omega L} - \end{formula} - - \TODO{impedance addition for parallel / linear} \Section[ \eng{Dipole-stuff} @@ -129,3 +117,25 @@ \eq{P = \frac{\mu_0\omega^4 p_0^2}{12\pi c}} \end{formula} +\Section[ + \eng{misc} + \ger{misc} +]{misc} + \begin{formula}{impedance_r} + \desc{Impedance of an ohmic resistor}{}{\QtyRef{resistance}} + \desc[german]{Impedanz eines Ohmschen Widerstands}{}{} + \eq{Z_{R} = R} + \end{formula} + \begin{formula}{impedance_c} + \desc{Impedance of a capacitor}{}{\QtyRef{capacity}, \QtyRef{angular_velocity}} + \desc[german]{Impedanz eines Kondensators}{}{} + \eq{Z_{C} = \frac{1}{\I\omega C}} + \end{formula} + + \begin{formula}{impedance_l} + \desc{Impedance of an inductor}{}{\QtyRef{inductance}, \QtyRef{angular_velocity}} + \desc[german]{Impedanz eines Induktors}{}{} + \eq{Z_{L} = \I\omega L} + \end{formula} + + \TODO{impedance addition for parallel / linear} diff --git a/src/main.tex b/src/main.tex index aa8bc53..fe722a8 100644 --- a/src/main.tex +++ b/src/main.tex @@ -25,7 +25,7 @@ \setlist{noitemsep} % no vertical space between items \setlist[1]{labelindent=\parindent} % < Usually a good idea \setlist[itemize]{leftmargin=*} -\setlist[enumerate]{labelsep=*, leftmargin=1.5pc} % horizontal indent of items +% \setlist[enumerate]{labelsep=*, leftmargin=1.5pc} % horizontal indent of items \usepackage{titlesec} % colored titles \usepackage{array} % more array options @@ -37,11 +37,14 @@ \input{util/colorscheme.tex} \input{util/colors.tex} % after colorscheme % GRAPHICS +\usepackage{pgfplots} +\pgfplotsset{compat=1.18} \usepackage{tikz} % drawings \usetikzlibrary{decorations.pathmorphing} \usetikzlibrary{decorations.pathreplacing} % braces \usetikzlibrary{calc} \usetikzlibrary{patterns} +\usetikzlibrary{patterns} \input{util/tikz_macros} % speed up compilation by externalizing figures % \usetikzlibrary{external} @@ -90,113 +93,6 @@ \newcommand{\TODO}[1]{{\color{fg-red}TODO:#1}} \newcommand{\ts}{\textsuperscript} -\newcommand\printFqName{\expandafter\detokenize\expandafter{\fqname}} - -% "automate" sectioning -% start
, get heading from translation, set label -% fqname is the fully qualified name: the keys of all previous sections joined with a ':' -% [1]: code to run after setting \fqname, but before the \part, \section etc -% 2: key -\newcommand{\Part}[2][desc]{ - \newpage - \def\partName{#2} - \def\sectionName{} - \def\subsectionName{} - \def\subsubsectionName{} - \edef\fqname{\partName} - #1 - \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} - \part{\fqnameText} - \label{sec:\fqname} -} -\newcommand{\Section}[2][]{ - \def\sectionName{#2} - \def\subsectionName{} - \def\subsubsectionName{} - \edef\fqname{\partName:\sectionName} - #1 - % this is necessary so that \section takes the fully expanded string. Otherwise the pdf toc will have just the fqname - \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} - \section{\fqnameText} - \label{sec:\fqname} -} -% \newcommand{\Subsection}[1]{\Subsection{#1}{}} -\newcommand{\Subsection}[2][]{ - \def\subsectionName{#2} - \def\subsubsectionName{} - \edef\fqname{\partName:\sectionName:\subsectionName} - #1 - \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} - \subsection{\fqnameText} - \label{sec:\fqname} -} -\newcommand{\Subsubsection}[2][]{ - \def\subsubsectionName{#2} - \edef\fqname{\partName:\sectionName:\subsectionName:\subsubsectionName} - #1 - \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} - \subsubsection{\fqnameText} - \label{sec:\fqname} -} -\edef\fqname{NULL} - -\newcommand\luaDoubleFieldValue[3]{% - \directlua{ - if #1 \string~= nil and #1[#2] \string~= nil and #1[#2][#3] \string~= nil then - tex.sprint(#1[#2][#3]) - return - end - luatexbase.module_warning('luaDoubleFieldValue', 'Invalid indices to `#1`: `#2` and `#3`'); - tex.sprint("???") - }% -} -% REFERENCES -% All xyzRef commands link to the key using the translated name -% Uppercase (XyzRef) commands have different link texts, but the same link target -% 1: key/fully qualified name (without qty/eq/sec/const/el... prefix) -% Equations/Formulas -% -% \newrobustcmd{\fqEqRef}[1]{% -\newrobustcmd{\fqEqRef}[1]{% - % \edef\fqeqrefname{\GT{#1}} - % \hyperref[eq:#1]{\fqeqrefname} - \hyperref[f:#1]{\GT{#1}}% -} - -% Section -% -\newrobustcmd{\fqSecRef}[1]{% - \hyperref[sec:#1]{\GT{#1}}% -} -% Quantities -% -\newrobustcmd{\qtyRef}[1]{% - \edef\tempname{\luaDoubleFieldValue{quantities}{"#1"}{"fqname"}}% - \hyperref[qty:#1]{\expandafter\GT\expandafter{\tempname:#1}}% -} -% -\newrobustcmd{\QtyRef}[1]{% - $\luaDoubleFieldValue{quantities}{"#1"}{"symbol"}$ \qtyRef{#1}% -} -% Constants -% -\newrobustcmd{\constRef}[1]{% - \edef\tempname{\luaDoubleFieldValue{constants}{"#1"}{"fqname"}}% - \hyperref[const:#1]{\expandafter\GT\expandafter{\tempname:#1}}% -} -% -\newrobustcmd{\ConstRef}[1]{% - $\luaDoubleFieldValue{constants}{"#1"}{"symbol"}$ \constRef{#1}% -} -% Element from periodic table -% -\newrobustcmd{\elRef}[1]{% - \hyperref[el:#1]{{\color{fg0}#1}}% -} -% -\newrobustcmd{\ElRef}[1]{% - \hyperref[el:#1]{\GT{el:#1}}% -} % \usepackage{xstring} @@ -218,6 +114,7 @@ \immediate\write\luaAuxFile{\noexpand\directlua{\detokenize{#1}}} \directlua{#1} } + % read \IfFileExists{\jobname.lua.aux}{% \input{\jobname.lua.aux}% @@ -240,6 +137,8 @@ } \AtEndDocument{\immediate\closeout\labelsFile} + +\input{util/fqname.tex} \input{circuit.tex} \input{util/macros.tex} \input{util/environments.tex} % requires util/translation.tex to be loaded first @@ -284,7 +183,7 @@ \input{util/translations.tex} -% \InputOnly{ch} +% \InputOnly{comp} \Input{math/math} \Input{math/linalg} @@ -314,6 +213,7 @@ \Input{cm/misc} \Input{cm/techniques} \Input{cm/topo} +\Input{cm/mat} \Input{particle} @@ -322,18 +222,25 @@ \Input{comp/comp} \Input{comp/qmb} -\Input{comp/elsth} +\Input{comp/est} \Input{comp/ad} \Input{comp/ml} \Input{ch/periodic_table} % only definitions \Input{ch/ch} +\Input{ch/el} +\Input{ch/misc} \newpage \Part[ \eng{Appendix} \ger{Anhang} ]{appendix} +\begin{formula}{world} + \desc{World formula}{}{} + \desc[german]{Weltformel}{}{} + \eq{E = mc^2 +\text{AI}} +\end{formula} \Input{quantities} \Input{constants} diff --git a/src/math/calculus.tex b/src/math/calculus.tex index c89c70a..1685109 100644 --- a/src/math/calculus.tex +++ b/src/math/calculus.tex @@ -20,7 +20,7 @@ \eng{Fourier series} \ger{Fourierreihe} ]{series} - \begin{formula}{series} + \begin{formula}{series} \absLabel[fourier_series] \desc{Fourier series}{Complex representation}{$f\in \Lebesgue^2(\R,\C)$ $T$-\GT{periodic}} \desc[german]{Fourierreihe}{Komplexe Darstellung}{} \eq{f(t) = \sum_{k=-\infty}^{\infty} c_k \Exp{\frac{2\pi \I kt}{T}}} @@ -58,7 +58,7 @@ \eng{Fourier transformation} \ger{Fouriertransformation} ]{trafo} - \begin{formula}{transform} + \begin{formula}{transform} \absLabel[fourier_transform] \desc{Fourier transform}{}{$\hat{f}:\R^n \mapsto \C$, $\forall f\in L^1(\R^n)$} \desc[german]{Fouriertransformierte}{}{} \eq{\hat{f}(k) \coloneq \frac{1}{\sqrt{2\pi}^n} \int_{\R^n} \e^{-\I kx}f(x)\d x} diff --git a/src/math/probability_theory.tex b/src/math/probability_theory.tex index e48437c..256b1ea 100644 --- a/src/math/probability_theory.tex +++ b/src/math/probability_theory.tex @@ -54,10 +54,10 @@ \eq{p_X(x) = P(X = x)} \end{formula} - \begin{formula}{autocorrelation} - \desc{Autocorrelation}{Correlation of $f$ to itself at an earlier point in time, $C$ is a covariance function}{} - \desc[german]{Autokorrelation}{Korrelation vonn $f$ zu sich selbst zu einem früheren Zeitpunkt. $C$ ist auch die Kovarianzfunktion}{} - \eq{C_A(\tau) = \lim_{T \to \infty} \frac{1}{2T}\int_{-T}^{T} f(t+\tau) f(t) \d t) = \braket{f(t+\tau)\cdot f(t)}} + \begin{formula}{autocorrelation} \absLabel + \desc{Autocorrelation}{Correlation of $f$ to itself at an earlier point in time, $C$ is a covariance function}{$\tau$ lag-time} + \desc[german]{Autokorrelation}{Korrelation vonn $f$ zu sich selbst zu einem früheren Zeitpunkt. $C$ ist auch die Kovarianzfunktion}{$\tau$ Zeitverschiebung} + \eq{C_A(\tau) &= \lim_{T \to \infty} \frac{1}{2T}\int_{-T}^{T} f(t+\tau) f(t) \d t) \\ &= \braket{f(t+\tau)\cdot f(t)}} \end{formula} \begin{formula}{binomial_coefficient} diff --git a/src/mechanics.tex b/src/mechanics.tex index 0bbc319..4527215 100644 --- a/src/mechanics.tex +++ b/src/mechanics.tex @@ -66,7 +66,7 @@ Zum Beispiel findet man für ein 2D Pendel die generalisierte Koordinate $q=\varphi$, mit $\vec{x} = \begin{pmatrix} \cos\varphi \\ \sin\varphi \end{pmatrix}$. } \end{ttext} - \begin{formula}{lagrangian} + \begin{formula}{lagrangian} \absLabel \desc{Lagrange function}{}{$T$ kinetic energy, $V$ potential energy } \desc[german]{Lagrange-Funktion}{}{$T$ kinetische Energie, $V$ potentielle Energie} \eq{\lagrange = T - V} diff --git a/src/particle.tex b/src/particle.tex index 67e3607..5b33a9c 100644 --- a/src/particle.tex +++ b/src/particle.tex @@ -11,6 +11,17 @@ } \end{formula} + \begin{formula}{spin} + \desc{Spin}{}{} + \desc[german]{Spin}{}{} + \quantity{\sigma}{}{v} + \end{formula} + + \begin{bigformula}{standard_model} + \desc{Standard model}{}{} + \desc[german]{Standartmodell}{}{} + \centering + \tikzset{% label/.style = { black, midway, align=center }, toplabel/.style = { label, above=.5em, anchor=south }, @@ -82,7 +93,7 @@ \draw [->] (-0.7, 0.35) node [legend] {\qtyRef{mass}} -- (-0.5, 0.35); \draw [->] (-0.7, 0.20) node [legend] {\qtyRef{spin}} -- (-0.5, 0.20); \draw [->] (-0.7, 0.05) node [legend] {\qtyRef{charge}} -- (-0.5, 0.05); - \draw [->] (-0.7,-0.10) node [legend] {\qtyRef{colors}} -- (-0.5,-0.10); + \draw [->] (-0.7,-0.10) node [legend] {\GT{colors}} -- (-0.5,-0.10); \draw [brace,draw=\colorQuarks] (-0.55, 0.5) -- (-0.55,-1.5) node[leftlabel,color=\colorQuarks] {\gt{quarks}}; \draw [brace,draw=\colorLepton] (-0.55,-1.5) -- (-0.55,-3.5) node[leftlabel,color=\colorLepton] {\gt{leptons}}; @@ -99,3 +110,5 @@ \node at (2,0.85) [generation] {\small III}; \node at (1,1.05) [generation] {\small generation}; \end{tikzpicture} + + \end{bigformula} diff --git a/src/qm/qm.tex b/src/qm/qm.tex index 5fc8b38..ff39b5e 100644 --- a/src/qm/qm.tex +++ b/src/qm/qm.tex @@ -206,9 +206,18 @@ \begin{formula}{schroedinger_equation} \desc{Schrödinger equation}{}{} \desc[german]{Schrödingergleichung}{}{} + \abbrLabel{SE} \eq{i\hbar\frac{\partial}{\partial t}\psi(x, t) = (- \frac{\hbar^2}{2m} \vec{\nabla}^2 + \vec{V}(x)) \psi(x)} \end{formula} + \begin{formula}{hellmann_feynmann} \absLabel + \desc{Hellmann-Feynman-Theorem}{Derivative of the energy to a parameter}{} + \desc[german]{Hellmann-Feynman-Theorem}{Abletiung der Energie nach einem Parameter}{} + \eq{ + \odv{E_\lambda}{\lambda} = \int \d^3r \psi^*_\lambda \odv{\hat{H}_\lambda}{\lambda} \psi_\lambda = \Braket{\psi(\lambda)|\odv{\hat{H}_{\lambda}}{\lambda}|\psi(\lambda)} + } + \end{formula} + \Subsection[ \eng{Time evolution} \ger{Zeitentwicklug} @@ -232,13 +241,6 @@ \eq{\dot{\rho} = \underbrace{-\frac{i}{\hbar} [\hat{H}, \rho]}_\text{reversible} + \underbrace{\sum_{n.m} h_{nm} \left(\hat{A}_n\rho \hat{A}_{m^\dagger} - \frac{1}{2}\left\{\hat{A}_m^\dagger \hat{A}_n,\rho \right\}\right)}_\text{irreversible}} \end{formula} - \begin{formula}{hellmann_feynmann} - \desc{Hellmann-Feynman-Theorem}{Derivative of the energy to a parameter}{} - \desc[german]{Hellmann-Feynman-Theorem}{Abletiung der Energie nach einem Parameter}{} - \eq{ - \odv{E_\lambda}{\lambda} = \int \d^3r \psi^*_\lambda \odv{\hat{H}_\lambda}{\lambda} \psi_\lambda = \Braket{\psi(\lambda)|\odv{\hat{H}_{\lambda}}{\lambda}|\psi(\lambda)} - } - \end{formula} \TODO{unitary transformation of time dependent H} @@ -292,14 +294,15 @@ \end{formula} % \eq{Time evolution}{\hat{H}\ket{\psi} = E\ket{\psi}}{sg_time} - \Subsection[ - \ger{Korrespondenzprinzip} - \eng{Correspondence principle} - ]{correspondence_principle} - \begin{ttext}[desc] + % TODO: wo gehört das hin? + \begin{formula}{correspondence_principle} + \desc{Correspondence principle}{}{} + \desc[german]{Korrespondenzprinzip}{}{} + \ttxt{ \ger{Die klassischen Bewegungsgleichungen lassen sich als Grenzfall (große Quantenzahlen) aus der Quantenmechanik ableiten.} \eng{The classical mechanics can be derived from quantum mechanics in the limit of large quantum numbers.} - \end{ttext} + } + \end{formula} @@ -308,8 +311,8 @@ \ger{Störungstheorie} ]{qm_pertubation} \begin{ttext} - \eng[desc]{The following holds true if the pertubation $\hat{H_1}$ is sufficently small and the $E^{(0)}_n$ levels are not degenerate.} - \ger[desc]{Die folgenden Gleichungen gelten wenn $\hat{H_1}$ ausreichend klein ist und die $E_n^{(0)}$ Niveaus nicht entartet sind.} + \eng{The following holds true if the pertubation $\hat{H_1}$ is sufficently small and the $E^{(0)}_n$ levels are not degenerate.} + \ger{Die folgenden Gleichungen gelten wenn $\hat{H_1}$ ausreichend klein ist und die $E_n^{(0)}$ Niveaus nicht entartet sind.} \end{ttext} \begin{formula}{pertubation_hamiltonian} \desc{Hamiltonian}{}{} @@ -566,6 +569,15 @@ \eq{\Delta\omega \coloneq \abs{\omega_0 - \omega_\text{L}} \ll \abs{\omega_0 + \omega_\text{L}} \approx 2\omega_0} \end{formula} + \begin{formula}{adiabatic_theorem} \absLabel + \desc{Adiabatic theorem}{}{} + \desc[german]{Adiabatentheorem}{}{} + \ttxt{ + \eng{A physical system remains in its instantaneous eigenstate if a given perturbation is acting on it slowly enough and if there is a gap between the eigenvalue and the rest of the Hamiltonian's spectrum.} + \ger{Ein quantenmechanisches System bleibt in im derzeitigen Eigenzustand falls eine Störung langsam genug wirkt und der Eigenwert durch eine Lücke vom Rest des Spektrums getrennt ist.} + } + \end{formula} + \begin{formula}{slater_det} \desc{Slater determinant}{Construction of a fermionic (antisymmetric) many-particle wave function from single-particle wave functions}{} \desc[german]{Slater Determinante}{Konstruktion einer fermionischen (antisymmetrischen) Vielteilchen Wellenfunktion aus ein-Teilchen Wellenfunktionen}{} diff --git a/src/quantities.tex b/src/quantities.tex index c2766f4..01903eb 100644 --- a/src/quantities.tex +++ b/src/quantities.tex @@ -124,7 +124,7 @@ \end{formula} \begin{formula}{angular_frequency} \desc{Angular frequency}{}{\QtyRef{time_period}, \QtyRef{frequency}} - \desc[german]{Winkelgeschwindigkeit}{}{} + \desc[german]{Kreisfrequenz}{}{} \quantity{\omega}{\radian\per\s}{s} \eq{\omega = \frac{2\pi/T}{2\pi f}} \end{formula} diff --git a/src/quantum_computing.tex b/src/quantum_computing.tex index 61804c9..5992888 100644 --- a/src/quantum_computing.tex +++ b/src/quantum_computing.tex @@ -433,7 +433,7 @@ \begin{formula}{rabi_oscillation} \desc{Rabi oscillations}{}{$\omega_{21}$ resonance frequency of the energy transition, $\Omega$ Rabi frequency} \desc[german]{Rabi-Oszillationen}{}{$\omega_{21}$ Resonanzfrequenz des Energieübergangs, $\Omega$ Rabi-Frequenz} - \eq{\Omega_ TODO} + \eq{\Omega_ \text{\TODO{TODO}}} \end{formula} \Subsection[ diff --git a/src/statistical_mechanics.tex b/src/statistical_mechanics.tex index b4b0f5f..d690410 100644 --- a/src/statistical_mechanics.tex +++ b/src/statistical_mechanics.tex @@ -346,24 +346,76 @@ \eng{Ensembles} \ger{Ensembles} ]{ensembles} + \Eng[const_variables]{Constant variables} + \Ger[const_variables]{Konstante Variablen} + \begin{bigformula}{nve} \absLabel[mc_ensemble] + \desc{Microcanonical ensemble}{}{} + \desc[german]{Mikrokanonisches Ensemble}{}{} + \begin{minipagetable}{nve} + \entry{const_variables} {$E$, $V,$ $N$ } + \entry{partition_sum} {$\Omega = \sum_n 1$ } + \entry{probability} {$p_n = \frac{1}{\Omega}$} + \entry{td_pot} {$S = \kB\ln\Omega$ } + \entry{pressure} {$p = T \pdv{S}{V}_{E,N}$} + \entry{entropy} {$S = \kB = \ln\Omega$ } + \end{minipagetable} + \end{bigformula} + \begin{bigformula}{nvt} \absLabel[c_ensemble] + \desc{Canonical ensemble}{}{} + \desc[german]{Kanonisches Ensemble}{}{} + \begin{minipagetable}{nvt} + \entry{const_variables} {$T$, $V$, $N$ } + \entry{partition_sum} {$Z = \sum_n \e^{-\beta E_n}$ } + \entry{probability} {$p_n = \frac{\e^{-\beta E_n}}{Z}$} + \entry{td_pot} {$F = - \kB T \ln Z$ } + \entry{pressure} {$p = -\pdv{F}{V}_{T,N}$ } + \entry{entropy} {$S = -\pdv{F}{T}_{V,N}$ } + \end{minipagetable} + \end{bigformula} + + \begin{bigformula}{mvt} \absLabel[gc_ensemble] + \desc{Grand canonical ensemble}{}{} + \desc[german]{Grosskanonisches Ensemble}{}{} + \begin{minipagetable}{mvt} + \entry{const_variables} {$T$, $V$, $\mu$ } + \entry{partition_sum} {$Z_\text{g} = \sum_{n} \e^{-\beta(E_n - \mu N_n)}$ } + \entry{probability} {$p_n = \frac{\e^{-\beta (E_n - \mu N_n}}{Z_\text{g}}$} + \entry{td_pot} {$ \Phi = - \kB T \ln Z$ } + \entry{pressure} {$p = -\pdv{\Phi}{V}_{T,\mu} = -\frac{\Phi}{V}$ } + \entry{entropy} {$S = -\pdv{\Phi}{T}_{V,\mu}$ } + \end{minipagetable} + \end{bigformula} + + \begin{bigformula}{npt} + \desc{Isobaric-isothermal}{Gibbs ensemble}{} + % \desc[german]{Kanonisches Ensemble}{}{} + \begin{minipagetable}{npt} + \entry{const_variables} {$N$, $p$, $T$} + \entry{partition_sum} {} + \entry{probability} {$p_n ? \frac{\e^{-\beta(E_n + pV_n)}}{Z}$} + \entry{td_pot} {} + \entry{pressure} {} + \entry{entropy} {} + \end{minipagetable} + \end{bigformula} + + \begin{bigformula}{nph} + \desc{Isonthalpic-isobaric ensemble}{Enthalpy ensemble}{} + % \desc[german]{Kanonisches Ensemble}{}{} + \begin{minipagetable}{nph} + \entry{const_variables} {} + \entry{partition_sum} {} + \entry{probability} {} + \entry{td_pot} {} + \entry{pressure} {} + \entry{entropy} {} + \end{minipagetable} + \end{bigformula} + + \TODO{complete, link potentials} - \begin{table}[H] - \centering - \caption{caption} - \label{tab:\fqname} - - \begin{tabular}{l|c|c|c} - & \gt{mk} & \gt{k} & \gt{gk} \\ \hline - \GT{variables} & $E$, $V,$ $N$ & $T$, $V$, $N$ & $T$, $V$, $\mu$ \\ \hline - \GT{partition_sum} & $\Omega = \sum_n 1$ & $Z = \sum_n \e^{-\beta E_n}$ & $Z_\text{g} = \sum_{n} \e^{-\beta(E_n - \mu N_n)}$ \\ \hline - \GT{probability} & $p_n = \frac{1}{\Omega}$ & $p_n = \frac{\e^{-\beta E_n}}{Z}$ & $p_n = \frac{\e^{-\beta (E_n - \mu N_n}}{Z_\text{g}}$ \\ \hline - \GT{td_pot} & $S = \kB\ln\Omega$ & $F = - \kB T \ln Z$ & $ \Phi = - \kB T \ln Z$ \\ \hline - \GT{pressure} & $p = T \pdv{S}{V}_{E,N}$ &$p = -\pdv{F}{V}_{T,N}$ & $p = -\pdv{\Phi}{V}_{T,\mu} = -\frac{\Phi}{V}$ \\ \hline - \GT{entropy} & $S = \kB = \ln\Omega$ & $S = -\pdv{F}{T}_{V,N}$ & $S = -\pdv{\Phi}{T}_{V,\mu}$ \\ \hline - \end{tabular} - \end{table} \begin{formula}{ergodic_hypo} \desc{Ergodic hypothesis}{Over a long periode of time, all accessible microstates in the phase space are equiprobable}{$A$ Observable} @@ -560,7 +612,7 @@ % b - \frac{a}{\kB T}} \end{formula} - \begin{formula}{lennard_jones} + \begin{formula}{lennard_jones} \absLabel \desc{Lennard-Jones potential}{Potential between two molecules. Attractive for $r > \sigma$, repulsive for $r < \sigma$.\\ In condensed matter: Attraction due to Landau Dispersion \TODO{verify} and repulsion due to Pauli exclusion principle.}{} \desc[german]{Lennard-Jones-Potential}{Potential zwischen zwei Molekülen. Attraktiv für $r > \sigma$, repulsiv für $r < \sigma$.\\ In Festkörpern: Anziehung durch Landau-Dispersion und Abstoßung durch Pauli-Prinzip.}{} \fig[0.7]{img/potential_lennard_jones.pdf} diff --git a/src/util/colorscheme.tex b/src/util/colorscheme.tex index 67baf99..c8d0b47 100644 --- a/src/util/colorscheme.tex +++ b/src/util/colorscheme.tex @@ -1,28 +1,28 @@ -% This file was generated by scripts/formulasheet.py +% This file was generated by scripts/formulary.py % Do not edit it directly, changes will be overwritten -\definecolor{fg0}{HTML}{f9f5d7} -\definecolor{bg0}{HTML}{1d2021} -\definecolor{fg1}{HTML}{ebdbb2} -\definecolor{fg2}{HTML}{d5c4a1} -\definecolor{fg3}{HTML}{bdae93} -\definecolor{fg4}{HTML}{a89984} -\definecolor{bg1}{HTML}{3c3836} -\definecolor{bg2}{HTML}{504945} -\definecolor{bg3}{HTML}{665c54} -\definecolor{bg4}{HTML}{7c6f64} -\definecolor{fg-red}{HTML}{fb4934} -\definecolor{fg-orange}{HTML}{f38019} -\definecolor{fg-yellow}{HTML}{fabd2f} -\definecolor{fg-green}{HTML}{b8bb26} -\definecolor{fg-aqua}{HTML}{8ec07c} -\definecolor{fg-blue}{HTML}{83a598} -\definecolor{fg-purple}{HTML}{d3869b} -\definecolor{fg-gray}{HTML}{a89984} -\definecolor{bg-red}{HTML}{cc241d} -\definecolor{bg-orange}{HTML}{d65d0e} -\definecolor{bg-yellow}{HTML}{d79921} -\definecolor{bg-green}{HTML}{98971a} -\definecolor{bg-aqua}{HTML}{689d6a} -\definecolor{bg-blue}{HTML}{458588} -\definecolor{bg-purple}{HTML}{b16286} -\definecolor{bg-gray}{HTML}{928374} +\definecolor{fg0}{HTML}{1d2021} +\definecolor{bg0}{HTML}{f9f5d7} +\definecolor{fg1}{HTML}{3c3836} +\definecolor{fg2}{HTML}{504945} +\definecolor{fg3}{HTML}{665c54} +\definecolor{fg4}{HTML}{7c6f64} +\definecolor{bg1}{HTML}{ebdbb2} +\definecolor{bg2}{HTML}{d5c4a1} +\definecolor{bg3}{HTML}{bdae93} +\definecolor{bg4}{HTML}{a89984} +\definecolor{fg-red}{HTML}{9d0006} +\definecolor{fg-orange}{HTML}{af3a03} +\definecolor{fg-yellow}{HTML}{b57614} +\definecolor{fg-green}{HTML}{79740e} +\definecolor{fg-aqua}{HTML}{427b58} +\definecolor{fg-blue}{HTML}{076678} +\definecolor{fg-purple}{HTML}{8f3f71} +\definecolor{fg-gray}{HTML}{7c6f64} +\definecolor{bg-red}{HTML}{fb4934} +\definecolor{bg-orange}{HTML}{f38019} +\definecolor{bg-yellow}{HTML}{fabd2f} +\definecolor{bg-green}{HTML}{b8bb26} +\definecolor{bg-aqua}{HTML}{8ec07c} +\definecolor{bg-blue}{HTML}{83a598} +\definecolor{bg-purple}{HTML}{d3869b} +\definecolor{bg-gray}{HTML}{a89984} diff --git a/src/util/environments.tex b/src/util/environments.tex index 93e1316..07d0f1d 100644 --- a/src/util/environments.tex +++ b/src/util/environments.tex @@ -83,6 +83,19 @@ \ifblank{##4}{}{\dt[#1_defs]{##1}{##4}} } \directlua{n_formulaEntries = 0} + + % makes this formula referencable with \abbrRef{} + % [1]: label to use + % 2: Abbreviation to use for references + \newcommand{\abbrLabel}[2][#1]{ + \abbrLink[f:\fqname]{##1}{##2} + } + % makes this formula referencable with \absRef{} + % [1]: label to use + \newcommand{\absLabel}[1][#1]{ + \absLink[f:\fqname]{##1} + } + \newcommand{\newFormulaEntry}{ \directlua{ if n_formulaEntries > 0 then @@ -229,11 +242,13 @@ \par\noindent\ignorespaces % \textcolor{gray}{\hrule} % \vspace{0.5\baselineskip} - \IfTranslationExists{\fqname:#1}{% - \raggedright - \GT{\fqname:#1} + \textbf{ + \IfTranslationExists{\fqname:#1}{% + \raggedright + \GT{\fqname:#1} }{\detokenize{#1}} - \IfTranslationExists{\fqname:#1_desc}{ + } + \IfTranslationExists{\fqname:#1_desc}{ : {\color{fg1} \GT{\fqname:#1_desc}} }{} \hfill @@ -414,15 +429,24 @@ entries = {} } + % Normal entry + % 1: field name (translation key) + % 2: entry text + \newcommand{\entry}[2]{ + \directlua{ + table.insert(entries, {key = "\luaescapestring{##1}", value = [[\detokenize{##2}]]}) + } + } + % Translation entry % 1: field name (translation key) % 2: translation define statements (field content) - \newcommand{\entry}[2]{ + \newcommand{\tentry}[2]{ % temporarily set fqname so that the translation commands dont need an explicit key \edef\fqname{\tmpFqname:#2:##1} ##2 \edef\fqname{\tmpFqname} \directlua{ - table.insert(entries, "\luaescapestring{##1}") + table.insert(entries, {key = "\luaescapestring{##1}", value = "\\gt{" .. table_name .. ":\luaescapestring{##1}}"}) } } }{ @@ -436,8 +460,8 @@ \begin{tabularx}{\textwidth}{|l|X|} \hline \directlua{ - for _, k in ipairs(entries) do - tex.print("\\GT{" .. k .. "} & \\gt{"..table_name..":"..k .."}\\\\") + for _, kv in ipairs(entries) do + tex.print("\\GT{" .. kv.key .. "} & " .. kv.value .. "\\\\") end } \hline diff --git a/src/util/fqname.tex b/src/util/fqname.tex new file mode 100644 index 0000000..b017ad9 --- /dev/null +++ b/src/util/fqname.tex @@ -0,0 +1,180 @@ +% Everything related to referencing stuff + +\newcommand\printFqName{\expandafter\detokenize\expandafter{\fqname}} + +% SECTIONING +% start
, get heading from translation, set label +% secFqname is the fully qualified name of sections: the keys of all previous sections joined with a ':' +% fqname is secFqname: where is the key/id of some environment, like formula +% [1]: code to run after setting \fqname, but before the \part, \section etc +% 2: key +\newcommand{\Part}[2][desc]{ + \newpage + \def\partName{#2} + \def\sectionName{} + \def\subsectionName{} + \def\subsubsectionName{} + \edef\fqname{\partName} + \edef\secFqname{\fqname} + #1 + \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} + \part{\fqnameText} + \label{sec:\fqname} +} +\newcommand{\Section}[2][]{ + \def\sectionName{#2} + \def\subsectionName{} + \def\subsubsectionName{} + \edef\fqname{\partName:\sectionName} + \edef\secFqname{\fqname} + #1 + % this is necessary so that \section takes the fully expanded string. Otherwise the pdf toc will have just the fqname + \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} + \section{\fqnameText} + \label{sec:\fqname} +} +% \newcommand{\Subsection}[1]{\Subsection{#1}{}} +\newcommand{\Subsection}[2][]{ + \def\subsectionName{#2} + \def\subsubsectionName{} + \edef\fqname{\partName:\sectionName:\subsectionName} + \edef\secFqname{\fqname} + #1 + \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} + \subsection{\fqnameText} + \label{sec:\fqname} +} +\newcommand{\Subsubsection}[2][]{ + \def\subsubsectionName{#2} + \edef\fqname{\partName:\sectionName:\subsectionName:\subsubsectionName} + \edef\secFqname{\fqname} + #1 + \edef\fqnameText{\expandafter\GetTranslation\expandafter{\fqname}} + \subsubsection{\fqnameText} + \label{sec:\fqname} +} +\edef\fqname{NULL} + +\newcommand\luaDoubleFieldValue[3]{% + \directlua{ + if #1 \string~= nil and #1[#2] \string~= nil and #1[#2][#3] \string~= nil then + tex.sprint(#1[#2][#3]) + return + end + luatexbase.module_warning('luaDoubleFieldValue', 'Invalid indices to `#1`: `#2` and `#3`'); + tex.sprint("???") + }% +} +% REFERENCES +% All xyzRef commands link to the key using the translated name +% Uppercase (XyzRef) commands have different link texts, but the same link target +% 1: key/fully qualified name (without qty/eq/sec/const/el... prefix) + +% Equations/Formulas +% \newrobustcmd{\fqEqRef}[1]{% +\newrobustcmd{\fqEqRef}[1]{% + % \edef\fqeqrefname{\GT{#1}} + % \hyperref[eq:#1]{\fqeqrefname} + \hyperref[f:#1]{\GT{#1}}% +} +% Formula in the current section +\newrobustcmd{\secEqRef}[1]{% + % \edef\fqeqrefname{\GT{#1}} + % \hyperref[eq:#1]{\fqeqrefname} + \hyperref[f:\secFqname:#1]{\GT{\secFqname:#1}}% +} + +% Section +% +\newrobustcmd{\fqSecRef}[1]{% + \hyperref[sec:#1]{\GT{#1}}% +} +% Quantities +% +\newrobustcmd{\qtyRef}[1]{% + \edef\tempname{\luaDoubleFieldValue{quantities}{"#1"}{"fqname"}}% + \hyperref[qty:#1]{\expandafter\GT\expandafter{\tempname:#1}}% +} +% +\newrobustcmd{\QtyRef}[1]{% + $\luaDoubleFieldValue{quantities}{"#1"}{"symbol"}$ \qtyRef{#1}% +} +% Constants +% +\newrobustcmd{\constRef}[1]{% + \edef\tempname{\luaDoubleFieldValue{constants}{"#1"}{"fqname"}}% + \hyperref[const:#1]{\expandafter\GT\expandafter{\tempname:#1}}% +} +% +\newrobustcmd{\ConstRef}[1]{% + $\luaDoubleFieldValue{constants}{"#1"}{"symbol"}$ \constRef{#1}% +} +% Element from periodic table +% +\newrobustcmd{\elRef}[1]{% + \hyperref[el:#1]{{\color{fg0}#1}}% +} +% +\newrobustcmd{\ElRef}[1]{% + \hyperref[el:#1]{\GT{el:#1}}% +} + + + +% "LABELS" +% These currently do not place a label, +% instead they provide an alternative way to reference an existing label +\directLuaAux{ + if absLabels == nil then + absLabels = {} + end +} +% [1]: target (fqname to point to) +% 2: key +\newcommand{\absLink}[2][sec:\fqname]{ + \directLuaAuxExpand{ + absLabels["#2"] = [[#1]] + } +} +\directLuaAux{ + if abbrLabels == nil then + abbrLabels = {} + end +} +% [1]: target (fqname to point to) +% 2: key +% 3: label (abbreviation) +\newcommand{\abbrLink}[3][sec:\fqname]{ + \directLuaAuxExpand{ + abbrLabels["#2"] = {} + abbrLabels["#2"]["abbr"] = [[#3]] + abbrLabels["#2"]["fqname"] = [[#1]] + } +} +% [1]: +\newrobustcmd{\absRef}[2][\relax]{% + \directlua{ + if absLabels["#2"] == nil then + tex.sprint("\\detokenize{#2}???") + else + if "#1" == "" then %-- if [#1] is not given, use translation of key as text, else us given text + tex.sprint("\\hyperref[" .. absLabels["#2"] .. "]{\\GT{" .. absLabels["#2"] .. "}}") + else + tex.sprint("\\hyperref[" .. absLabels["#2"] .. "]{\luaescapestring{#1}}") + end + end + } +} +\newrobustcmd{\abbrRef}[1]{% + \directlua{ + if abbrLabels["#1"] == nil then + tex.sprint("\\detokenize{#1}???") + else + tex.sprint("\\hyperref[" .. abbrLabels["#1"]["fqname"] .. "]{" .. abbrLabels["#1"]["abbr"] .. "}") + end + } +} + + + + diff --git a/src/util/macros.tex b/src/util/macros.tex index 2a9cb20..aa4caf6 100644 --- a/src/util/macros.tex +++ b/src/util/macros.tex @@ -1,6 +1,7 @@ +% use \newcommand instead of \def because we want to throw an error if a command gets redefined \newcommand\smartnewline[1]{\ifhmode\\\fi} % newline only if there in horizontal mode -\def\gooditem{\item[{$\color{fg-red}\bullet$}]} -\def\baditem{\item[{$\color{fg-green}\bullet$}]} +\newcommand\gooditem{\item[{$\color{fg-green}\bullet$}]} +\newcommand\baditem{\item[{$\color{fg-red}\bullet$}]} % Functions with (optional) paranthesis % 1: The function (like \exp, \sin etc.) @@ -24,11 +25,11 @@ % COMMON SYMBOLS WITH SUPER/SUBSCRIPTS, VECTOR ARROWS ETC. % \def\laplace{\Delta} % Laplace operator -\def\laplace{\bigtriangleup} % Laplace operator +\newcommand\laplace{\bigtriangleup} % Laplace operator % symbols -\def\Grad{\vec{\nabla}} -\def\Div {\vec{\nabla} \cdot} -\def\Rot {\vec{\nabla} \times} +\newcommand\Grad{\vec{\nabla}} +\newcommand\Div {\vec{\nabla} \cdot} +\newcommand\Rot {\vec{\nabla} \times} % symbols with parens \newcommand\GradS[1][\relax]{\CmdInParenthesis{\Grad}{#1}} \newcommand\DivS [1][\relax]{\CmdInParenthesis{\Div} {#1}} @@ -37,100 +38,96 @@ \newcommand\GradT[1][\relax]{\CmdWithParenthesis{\text{grad}\,}{#1}} \newcommand\DivT[1][\relax] {\CmdWithParenthesis{\text{div}\,} {#1}} \newcommand\RotT[1][\relax] {\CmdWithParenthesis{\text{rot}\,} {#1}} -\def\vecr{\vec{r}} -\def\vecR{\vec{R}} -\def\veck{\vec{k}} -\def\vecx{\vec{x}} -\def\kB{k_\text{B}} % boltzmann -\def\NA{N_\text{A}} % avogadro -\def\EFermi{E_\text{F}} % fermi energy -\def\Efermi{E_\text{F}} % fermi energy -\def\Evalence{E_\text{v}} % val vand energy -\def\Econd{E_\text{c}} % cond. band nergy -\def\Egap{E_\text{gap}} % band gap energy -\def\Evac{E_\text{vac}} % vacuum energy -\def\masse{m_\text{e}} % electron mass -\def\Four{\mathcal{F}} % Fourier transform -\def\Lebesgue{\mathcal{L}} % Lebesgue -\def\O{\mathcal{O}} % order -\def\PhiB{\Phi_\text{B}} % mag. flux -\def\PhiE{\Phi_\text{E}} % electric flux -\def\nreal{n^{\prime}} % refraction real part -\def\ncomplex{n^{\prime\prime}} % refraction index complex part -\def\I{i} % complex unit -\def\crit{\text{crit}} % crit (for subscripts) -\def\muecp{\overline{\mu}} % electrochemical potential -\def\pH{\text{pH}} % pH -\def\rfactor{\text{rf}} % rf roughness_factor +\newcommand\kB{k_\text{B}} % boltzmann +\newcommand\NA{N_\text{A}} % avogadro +\newcommand\EFermi{E_\text{F}} % fermi energy +\newcommand\Efermi{E_\text{F}} % fermi energy +\newcommand\Evalence{E_\text{v}} % val vand energy +\newcommand\Econd{E_\text{c}} % cond. band nergy +\newcommand\Egap{E_\text{gap}} % band gap energy +\newcommand\Evac{E_\text{vac}} % vacuum energy +\newcommand\masse{m_\text{e}} % electron mass +\newcommand\Four{\mathcal{F}} % Fourier transform +\newcommand\Lebesgue{\mathcal{L}} % Lebesgue +% \newcommand\O{\mathcal{O}} % order +\newcommand\PhiB{\Phi_\text{B}} % mag. flux +\newcommand\PhiE{\Phi_\text{E}} % electric flux +\newcommand\nreal{n^{\prime}} % refraction real part +\newcommand\ncomplex{n^{\prime\prime}} % refraction index complex part +\newcommand\I{i} % complex/imaginary unit +\newcommand\crit{\text{crit}} % crit (for subscripts) +\newcommand\muecp{\overline{\mu}} % electrochemical potential +% \newcommand\pH{\text{pH}} % pH, already defined by one of the chem packages +\newcommand\rfactor{\text{rf}} % rf roughness_factor % SYMBOLS -\def\R{\mathbb{R}} -\def\C{\mathbb{C}} -\def\Z{\mathbb{Z}} -\def\N{\mathbb{N}} -\def\id{\mathbb{1}} +\newcommand\R{\mathbb{R}} +\newcommand\C{\mathbb{C}} +\newcommand\Z{\mathbb{Z}} +\newcommand\N{\mathbb{N}} +\newcommand\id{\mathbb{1}} % caligraphic -\def\E{\mathcal{E}} % electric field -% upright -\def\txA{\text{A}} -\def\txB{\text{B}} -\def\txC{\text{C}} -\def\txD{\text{D}} -\def\txE{\text{E}} -\def\txF{\text{F}} -\def\txG{\text{G}} -\def\txH{\text{H}} -\def\txI{\text{I}} -\def\txJ{\text{J}} -\def\txK{\text{K}} -\def\txL{\text{L}} -\def\txM{\text{M}} -\def\txN{\text{N}} -\def\txO{\text{O}} -\def\txP{\text{P}} -\def\txQ{\text{Q}} -\def\txR{\text{R}} -\def\txS{\text{S}} -\def\txT{\text{T}} -\def\txU{\text{U}} -\def\txV{\text{V}} -\def\txW{\text{W}} -\def\txX{\text{X}} -\def\txY{\text{Y}} -\def\txZ{\text{Z}} - -\def\txa{\text{a}} -\def\txb{\text{b}} -\def\txc{\text{c}} -\def\txd{\text{d}} -\def\txe{\text{e}} -\def\txf{\text{f}} -\def\txg{\text{g}} -\def\txh{\text{h}} -\def\txi{\text{i}} -\def\txj{\text{j}} -\def\txk{\text{k}} -\def\txl{\text{l}} -\def\txm{\text{m}} -\def\txn{\text{n}} -\def\txo{\text{o}} -\def\txp{\text{p}} -\def\txq{\text{q}} -\def\txr{\text{r}} -\def\txs{\text{s}} -\def\txt{\text{t}} -\def\txu{\text{u}} -\def\txv{\text{v}} -\def\txw{\text{w}} -\def\txx{\text{x}} -\def\txy{\text{y}} -\def\txz{\text{z}} +\newcommand\E{\mathcal{E}} % electric field +% upright, vector +\newcommand\txA{\text{A}} \newcommand\vecA{\vec{A}} +\newcommand\txB{\text{B}} \newcommand\vecB{\vec{B}} +\newcommand\txC{\text{C}} \newcommand\vecC{\vec{C}} +\newcommand\txD{\text{D}} \newcommand\vecD{\vec{D}} +\newcommand\txE{\text{E}} \newcommand\vecE{\vec{E}} +\newcommand\txF{\text{F}} \newcommand\vecF{\vec{F}} +\newcommand\txG{\text{G}} \newcommand\vecG{\vec{G}} +\newcommand\txH{\text{H}} \newcommand\vecH{\vec{H}} +\newcommand\txI{\text{I}} \newcommand\vecI{\vec{I}} +\newcommand\txJ{\text{J}} \newcommand\vecJ{\vec{J}} +\newcommand\txK{\text{K}} \newcommand\vecK{\vec{K}} +\newcommand\txL{\text{L}} \newcommand\vecL{\vec{L}} +\newcommand\txM{\text{M}} \newcommand\vecM{\vec{M}} +\newcommand\txN{\text{N}} \newcommand\vecN{\vec{N}} +\newcommand\txO{\text{O}} \newcommand\vecO{\vec{O}} +\newcommand\txP{\text{P}} \newcommand\vecP{\vec{P}} +\newcommand\txQ{\text{Q}} \newcommand\vecQ{\vec{Q}} +\newcommand\txR{\text{R}} \newcommand\vecR{\vec{R}} +\newcommand\txS{\text{S}} \newcommand\vecS{\vec{S}} +\newcommand\txT{\text{T}} \newcommand\vecT{\vec{T}} +\newcommand\txU{\text{U}} \newcommand\vecU{\vec{U}} +\newcommand\txV{\text{V}} \newcommand\vecV{\vec{V}} +\newcommand\txW{\text{W}} \newcommand\vecW{\vec{W}} +\newcommand\txX{\text{X}} \newcommand\vecX{\vec{X}} +\newcommand\txY{\text{Y}} \newcommand\vecY{\vec{Y}} +\newcommand\txZ{\text{Z}} \newcommand\vecZ{\vec{Z}} + +\newcommand\txa{\text{a}} \newcommand\veca{\vec{a}} +\newcommand\txb{\text{b}} \newcommand\vecb{\vec{b}} +\newcommand\txc{\text{c}} \newcommand\vecc{\vec{c}} +\newcommand\txd{\text{d}} \newcommand\vecd{\vec{d}} +\newcommand\txe{\text{e}} \newcommand\vece{\vec{e}} +\newcommand\txf{\text{f}} \newcommand\vecf{\vec{f}} +\newcommand\txg{\text{g}} \newcommand\vecg{\vec{g}} +\newcommand\txh{\text{h}} \newcommand\vech{\vec{h}} +\newcommand\txi{\text{i}} \newcommand\veci{\vec{i}} +\newcommand\txj{\text{j}} \newcommand\vecj{\vec{j}} +\newcommand\txk{\text{k}} \newcommand\veck{\vec{k}} +\newcommand\txl{\text{l}} \newcommand\vecl{\vec{l}} +\newcommand\txm{\text{m}} \newcommand\vecm{\vec{m}} +\newcommand\txn{\text{n}} \newcommand\vecn{\vec{n}} +\newcommand\txo{\text{o}} \newcommand\veco{\vec{o}} +\newcommand\txp{\text{p}} \newcommand\vecp{\vec{p}} +\newcommand\txq{\text{q}} \newcommand\vecq{\vec{q}} +\newcommand\txr{\text{r}} \newcommand\vecr{\vec{r}} +\newcommand\txs{\text{s}} \newcommand\vecs{\vec{s}} +\newcommand\txt{\text{t}} \newcommand\vect{\vec{t}} +\newcommand\txu{\text{u}} \newcommand\vecu{\vec{u}} +\newcommand\txv{\text{v}} \newcommand\vecv{\vec{v}} +\newcommand\txw{\text{w}} \newcommand\vecw{\vec{w}} +\newcommand\txx{\text{x}} \newcommand\vecx{\vec{x}} +\newcommand\txy{\text{y}} \newcommand\vecy{\vec{y}} +\newcommand\txz{\text{z}} \newcommand\vecz{\vec{z}} % SPACES -\def\sdots{\,\dots\,} -\def\qdots{\quad\dots\quad} -\def\qRarrow{\quad\Rightarrow\quad} +\newcommand\sdots{\,\dots\,} +\newcommand\qdots{\quad\dots\quad} +\newcommand\qRarrow{\quad\Rightarrow\quad} % ANNOTATIONS % put an explanation above an equal sign @@ -188,12 +185,12 @@ \newcommand\Order[1]{\CmdWithParenthesis{\mathcal{O}}{#1}} % VECTOR, MATRIX and TENSOR -% use vecA to force an arrow -\NewCommandCopy{\vecA}{\vec} +% use vecAr to force an arrow +\NewCommandCopy{\vecAr}{\vec} % extra {} assure they can b directly used after _ %% arrow/underline \newcommand\mat[1]{{\ensuremath{\underline{#1}}}} -\renewcommand\vec[1]{{\ensuremath{\vecA{#1}}}} +\renewcommand\vec[1]{{\ensuremath{\vecAr{#1}}}} \newcommand\ten[1]{{\ensuremath{[#1]}}} \newcommand\complex[1]{{\ensuremath{\tilde{#1}}}} %% bold diff --git a/src/util/periodic_table.tex b/src/util/periodic_table.tex index af3fa21..d74f7ee 100644 --- a/src/util/periodic_table.tex +++ b/src/util/periodic_table.tex @@ -54,10 +54,11 @@ \vspace{0.5\baselineskip} \begingroup % label it only once + % \detokenize{\label{el:#1}} \directlua{ if elements["#1"]["labeled"] == nil then elements["#1"]["labeled"] = true - tex.print("\\label{el:#1}") + tex.print("\\phantomsection\\label{el:#1}") end } \NameWithDescription[\descwidth]{\elementName}{\elementName_desc} diff --git a/src/util/tikz_macros.tex b/src/util/tikz_macros.tex index 11df2d3..9ad5717 100644 --- a/src/util/tikz_macros.tex +++ b/src/util/tikz_macros.tex @@ -103,3 +103,12 @@ \draw[->] (0,0) -- (\tkW+0.2,0) node[anchor=north] {$x$}; \draw[->] (0,0) -- (0,\tkH+0.2) node[anchor=east] {$E$}; } + +\newcommand\tkXTick[2]{ + \pgfmathsetmacro{\tickwidth}{0.1} + \draw (#1, -\tickwidth/2) -- (#1, \tickwidth/2) node[anchor=north] {#2}; +} +\newcommand\tkYTick[2]{ + \pgfmathsetmacro{\tickwidth}{0.1} + \draw (-\tickwidth/2, #1) -- (\tickwidth/2,#1) node[anchor=east] {#2}; +}