From: hackbard <hackbard@tx2.hackdaworld.org>
Date: Sun, 6 Nov 2011 14:43:35 +0000 (+0100)
Subject: dft basics ...
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=3110674b7fbd4e9459e892009750942a3f83b686;p=lectures%2Flatex.git

dft basics ...
---

diff --git a/posic/talks/mpi_app.tex b/posic/talks/mpi_app.tex
index 67a4d40..c05db6d 100644
--- a/posic/talks/mpi_app.tex
+++ b/posic/talks/mpi_app.tex
@@ -1041,11 +1041,13 @@ NpT (isothermal-isobaric) | Berendsen thermostat/barostat\\
 \begin{minipage}[t]{6cm}
 \underline{Basics}
 \begin{itemize}
- \item Born-Oppenheimer approximation:\\
-       Decouple electronic \& ionic motion
- \item Hohenberg-Kohn theorem:\\
-       $n_0(r) \stackrel{\text{uniquely}}{\rightarrow}$
-       $V_0$ / $H$ / $\Phi_i$ / \underline{$E_0$}
+ \item $\Psi_0(r_1,r_2,\ldots,r_N)=\Psi[n_0(r)]$, $E_0=E[n_0]$
+ \item Single-particle effective theory
+% \item Born-Oppenheimer approximation:\\
+%       Decouple electronic \& ionic motion
+% \item Hohenberg-Kohn theorem:\\
+%       $n_0(r) \stackrel{\text{uniquely}}{\rightarrow}$
+%       $V_0$ / $H$ / $\Phi_i$ / \underline{$E_0$}
 \end{itemize}
 \underline{Details}
 \begin{itemize}
@@ -1058,6 +1060,7 @@ $\displaystyle
 E_{\text{cut}}=\frac{\hbar^2}{2m}G^2_{\text{cut}}=\unit[300]{eV}
 $
 \item Ultrasoft pseudopotential
+\item Exchange \& correlation: GGA
 \item Brillouin zone sampling: $\Gamma$-point
 \end{itemize}
 \end{minipage}