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formulas ...
author
hackbard
<hackbard@tx2.hackdaworld.org>
Sat, 5 Nov 2011 20:47:39 +0000
(21:47 +0100)
committer
hackbard
<hackbard@tx2.hackdaworld.org>
Sat, 5 Nov 2011 20:47:39 +0000
(21:47 +0100)
posic/talks/mpi_app.tex
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diff --git
a/posic/talks/mpi_app.tex
b/posic/talks/mpi_app.tex
index
f588e1d
..
67a4d40
100644
(file)
--- a/
posic/talks/mpi_app.tex
+++ b/
posic/talks/mpi_app.tex
@@
-1008,7
+1008,6
@@
r = \unit[2--4]{nm}
{\bf Molecular dynamics (MD)}\\
\scriptsize
\begin{tabular}{p{4.5cm} p{7.5cm}}
{\bf Molecular dynamics (MD)}\\
\scriptsize
\begin{tabular}{p{4.5cm} p{7.5cm}}
-%\hline
Basics & Details\\
\hline
System of $N$ particles &
Basics & Details\\
\hline
System of $N$ particles &
@@
-1026,16
+1025,8
@@
E = \frac{1}{2} \sum_{i \neq j} \pot_{ij}, \quad
\left[ f_R(r_{ij}) + {\color{blue}b_{ij}} f_A(r_{ij}) \right]
$\\
\hline
\left[ f_R(r_{ij}) + {\color{blue}b_{ij}} f_A(r_{ij}) \right]
$\\
\hline
-%\multicolumn{2}{c}{}\\
Observables: time/ensemble averages &
NpT (isothermal-isobaric) | Berendsen thermostat/barostat\\
Observables: time/ensemble averages &
NpT (isothermal-isobaric) | Berendsen thermostat/barostat\\
-%\begin{itemize}
-%\item Berendsen thermostat:
-% $\tau_{\text{T}}=100\text{ fs}$
-%\item Berendsen barostat:\\
-% $\tau_{\text{P}}=100\text{ fs}$,
-% $\beta^{-1}=100\text{ GPa}$
-%\end{itemize}\\
\hline
\end{tabular}
\hline
\end{tabular}
@@
-1071,6
+1062,18
@@
$
\end{itemize}
\end{minipage}
\begin{minipage}[t]{6cm}
\end{itemize}
\end{minipage}
\begin{minipage}[t]{6cm}
+
+\[
+\left[ -\frac{\hbar^2}{2m}\nabla^2 + V_{\text{eff}}(r) - \epsilon_i \right] \Phi_i(r) = 0
+\]
+\[
+n(r)=\sum_i^N|\Phi_i(r)|^2
+\]
+\[
+V_{\text{eff}}(r)=V_{\text{ext}}(r)+\int\frac{e^2 n(r')}{|r-r'|}d^3r'
+ +V_{\text{XC}}[n(r)]
+\]
+
\end{minipage}
\end{slide}
\end{minipage}
\end{slide}