From: hackbard 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}