alpha version of intro + sic review

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

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index c28b982..2a9e057 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -1,31 +1,32 @@
-\chapter{Simulation}
-
-\section{Cohesive energies}
-
-\begin{figure}[!h]
-  \begin{center}
-    \includegraphics[width=10cm]{min_si.eps}
-    \includegraphics[width=10cm]{min_c.eps}
-    \includegraphics[width=10cm]{min_sic.eps}
-    \caption{Cohesive energies for different lattice constants of $Si$, $C$ and cubic $SiC$.}
-    \label{img:ec_vs_lc}
-  \end{center}
-\end{figure}
-
-
-\section{Silicon self-interstitials}
-
-\begin{itemize}
-  \item Tetrahedral:
-        \begin{itemize}
-          \item Cohesive energy: $3.405 \, eV$
-       \end{itemize}
-  \item Hexagonal:
-        \begin{itemize}
-          \item Cohesive energy: $4.480 \, eV$
-       \end{itemize}
-  \item 110 dumbbell:
-        \begin{itemize}
-          \item Cohesive energy: $4.392 \, eV$
-       \end{itemize}
-\end{itemize}
+\chapter{Simulation parameters and test calculations}
+\label{chapter:simulation}
+
+\section{Classical potential MD}
+
+fast method, amoun tof atoms ...
+
+\subsection{Tersoff vs. Erhart-Albe SiC potential}
+
+\subsection{Temperature and volume control}
+
+\subsection{Test calculations}
+
+Give cohesive energies of Si, C (Dia) and (3C-)SiC and the respective lattice parameters ...
+
+\section{DFT calculations / MD}
+
+\subsection{Supercell}
+
+\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 ...
+
+\subsection{Test calculations / convergence tests}
+
+Lattice parameter and cohesive energies as in former section!
+Also, test convergence here for supercell size for some defects
+