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 67c91a1..2a9e057 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -1,2 +1,32 @@
-\chapter{Simulation}
+\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