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 6f836fa..2a9e057 100644 (file)
--- a/posic/thesis/simulation.tex
+++ b/posic/thesis/simulation.tex
@@ -1,14 +1,21 @@
 \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{Used types of super cells}
+\subsection{Supercell}
 
 \subsection[$k$-point sampling]{\boldmath $k$-point sampling}
 
@@ -18,4 +25,8 @@
 
 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