X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=posic%2Fthesis%2Fsimulation.tex;h=6f836fa35c1e7a7c0682dd6de532188e83e5e9a7;hb=91836b70fa4e7f4bc2834d0ef176c1e5b825759d;hp=67c91a139a52aa140368675536fae91fe3e59c01;hpb=5af76e67ab84839ec340100db9327db2cd997bc7;p=lectures%2Flatex.git

diff --git a/posic/thesis/simulation.tex b/posic/thesis/simulation.tex
index 67c91a1..6f836fa 100644
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -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 ...
+