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}
 \chapter{Simulation parameters and test calculations}

+\label{chapter:simulation}

 
 \section{Classical potential MD}
 
 
 \section{Classical potential MD}
 

+fast method, amoun tof atoms ...
+

 \subsection{Tersoff vs. Erhart-Albe SiC potential}
 
 \subsection{Temperature and volume control}
 
 \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}
 
 \section{DFT calculations / MD}
 

-\subsection{Used types of super cells}
+\subsection{Supercell}

 
 \subsection[$k$-point sampling]{\boldmath $k$-point sampling}
 
 
 \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 ...
 
 
 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