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[lectures/latex.git] / posic / thesis / simulation.tex

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
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--- a/posic/thesis/simulation.tex
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@@ -1,2 +1,21 @@
-\chapter{Simulation}
+\chapter{Simulation parameters and test calculations}
+
+\section{Classical potential MD}
+
+\subsection{Tersoff vs. Erhart-Albe SiC potential}
+
+\subsection{Temperature and volume control}
+
+\section{DFT calculations / MD}
+
+\subsection{Used types of super cells}
+
+\subsection[$k$-point sampling]{\boldmath $k$-point sampling}
+
+\subsection{Energy cutoff}
+
+\subsection{Other parameters}
+
+Symmetry, spin, smearing method, real space projection, choice of ensemble and convergence criteria for electronic and ionic relaxation ...
+