dft-choices.tex fix Hartree v_H and v_ext potential choices

assets/dft-choices/dft-choices.tex

@@ -1,21 +1,19 @@
 \documentclass[tikz]{standalone}
 
-\usepackage{mathtools}
-
 \usetikzlibrary{positioning,arrows}
 
 \begin{document}
 \begin{tikzpicture}[
     g/.style={rectangle,draw,rounded corners,minimum height=6em,inner sep=1em,font=\Huge},
     w/.style={font=\Huge},
     c/.style={node distance=15ex,align=left,font=\huge},
-    a/.style={draw,-latex',ultra thick}
+    arrow/.style={draw,-latex',ultra thick}
   ]
 
   \node [w,scale=3] (bra) {(};
   \node [node distance=0ex,fill=orange!30,g,right=of bra] (kinetic) {$-\frac{\hbar^2}{2m}\,\vec{\nabla}_{\vec{r}}^2$};
   \node [node distance=2ex,w,right=of kinetic] (plus1) {$+$};
-  \node [node distance=2ex,fill=red!30,g,right=of plus1] (external) {$v_\text{ext}(\vec{r})$};
+  \node [node distance=2ex,fill=red!30,g,right=of plus1] (external) {$v_\mathrm{ext}(\vec{r})$};
   \node [node distance=2ex,w,right=of external] (plus2) {$+$};
   \node [node distance=2ex,fill=red!30,g,right=of plus2] (hartree) {$v_H(\vec{r})$};
   \node [node distance=2ex,w,right=of hartree] (plus3) {$+$};
@@ -27,19 +25,19 @@
   \node [node distance=2ex,fill=gray!30,g,right=of energy] (phi2) {$\phi_i(\vec{r})$};
 
   \node [c,above=of kinetic,xshift=5em] (kinetic comment) {non-rel. Schrödinger equation\\or relativistic Dirac equation};
-  \node [c,below=of external,xshift=-10em] (external comment) {crystal ions or\\pseudopotential};
-  \node [c,below=of hartree,xshift=5em] (hartree comment) {Poisson equation\\or Hartree potential};
+  \node [c,below=of external,xshift=-8em,yshift=2em] (external comment) {pseudopotential\\(ultrasoft/PAW/norm-conserving)\\or all-electron};
+  \node [c,below=of hartree,xshift=6em] (hartree comment) {Hartree potential\\from solving Poisson eq.\\or integrating charge density};
   \node [c,above=of xc,xshift=-11em] (xc comment) {LDA or GGA\\or hybrids};
   \node [c,above=of phi1,xshift=5em] (phi comment) {physical orbitals or not\\mesh density and basis set};
-  \node [c,below=of energy] (energy comment) {band structure\\ or not};
+  \node [c,below=of energy] (energy comment) {view EVs as mere Lagrange\\multipliers or band structure approx};
 
-  \path [a] (kinetic comment) -- (kinetic.north);
-  \path [a] (external comment) -- (external.south);
-  \path [a] (hartree comment) -- (hartree.south);
-  \path [a] (xc comment) -- (xc.north);
-  \path [a] (phi comment) -- (phi1.north);
-  \path [a] (phi comment) -- (phi2.north);
-  \path [a] (energy comment) -- (energy.south);
+  \path [arrow] (kinetic comment) -- (kinetic.north);
+  \path [arrow,shorten <=-3em] (external comment) -- (external.south);
+  \path [arrow] (hartree comment) -- (hartree.south);
+  \path [arrow] (xc comment) -- (xc.north);
+  \path [arrow] (phi comment) -- (phi1.north);
+  \path [arrow] (phi comment) -- (phi2.north);
+  \path [arrow] (energy comment) -- (energy.south);
 
 \end{tikzpicture}
 \end{document}

assets/dft-choices/dft-choices.yml

@@ -4,4 +4,4 @@ tags:
   - quantum-mechanics
   - density-functional-theory
   - Kohn-Sham
-description: Visualization of the many choices involved in a Kohn-Sham calculation. It can be non-relativistic based on the classical Schrödinger equation or fully relativistic based on the Dirac equation which includes spin-orbit coupling. The near-core electrons can be modeled explicitly in an all-electron calculation or, much more commonly, incorporated along with the nucleus into an effective pseudo-potential. The Hartree energy can be obtained by integrating the charge density or by solving the Poisson equation. The exchange-correlation potential can be treated with a huge library of density functionals, most commonly LDA and GGA. The wave functions can be computed on a numerical mesh and expanded in one of many possible basis sets, e.g. plane waves, APW, or PAW. Inspired by [arxiv:cond-mat/0211443](https://arxiv.org/abs/cond-mat/0211443).
+description: Visualization of the many choices involved in a Kohn-Sham calculation. It can be non-relativistic based on the classical Schrödinger equation or fully relativistic based on the Dirac equation which includes spin-orbit coupling. The near-core electrons can be modeled explicitly in an all-electron calculation or, much more commonly, incorporated along with the nucleus into an effective pseudo-potential. The Hartree energy can be obtained by integrating the charge density or by solving the Poisson equation. The exchange-correlation potential can be treated with a huge library of density functionals, most commonly LDA and GGA. The wave functions can be computed on a numerical mesh and expanded in one of many possible basis sets, e.g. plane waves, APW, or PAW. Inspired by fig. 3 in [arxiv:cond-mat/0211443](https://arxiv.org/abs/cond-mat/0211443).