only small changes, speed up with dft!

diff --git a/bibdb/bibdb.bib b/bibdb/bibdb.bib
index e21d322a0e80503d32258418f6e5dd2ced86b3ca..4b5e8451720fe7c824f9371bde4704664ed1490a 100644 (file)
--- a/bibdb/bibdb.bib
+++ b/bibdb/bibdb.bib
@@ -2888,6 +2888,20 @@
   notes =        "dft, exchange and correlation",
 }
 
+@Article{kohn99,
+  title = {Nobel Lecture: Electronic structure of matter---wave functions and density functionals},
+  author = {Kohn, W. },
+  journal = {Rev. Mod. Phys.},
+  volume = {71},
+  number = {5},
+  pages = {1253--1266},
+  numpages = {13},
+  year = {1999},
+  month = {Oct},
+  doi = {10.1103/RevModPhys.71.1253},
+  publisher = {American Physical Society}
+}
+
 @Article{ruecker94,
   title =        "Strain-stabilized highly concentrated pseudomorphic
                  $Si1-x$$Cx$ layers in Si",

diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex
index b1beb7f85c762f2cc72b36ae804f96c072285229..8ab5002715fe796e75e78a2a78ad2c3b3db94976 100644 (file)
--- a/posic/thesis/basics.tex
+++ b/posic/thesis/basics.tex
@@ -277,18 +277,16 @@ It provides a stable algorithm that allows smooth changes of the system to new v
 \section{Denstiy functional theory}
 \label{section:dft}
 
-In quantum-mechanical modeling the problem of describing a many-body problem is manifested in the high-dimensional Schr\"odinger equation for the wave function $\Psi({\vec{R}},{\vec{r}})$ that depends on the coordinates of the nuclei and electrons.
+In quantum-mechanical modeling the problem of describing the many-body problem, i.e. a system of a large amount of interacting particles, is manifested in the high-dimensional Schr\"odinger equation for the wave function $\Psi({\vec{R}},{\vec{r}})$ that depends on the coordinates of all nuclei and electrons.
 The Schr\"odinger equation contains the kinetic energy of the ions and electrons as well as the electron-ion, ion-ion and electron-electron interaction.
 This cannot be solved exactly and there are several layers of approximations to reduce the number of parameters.
-In density functional theory (DFT) the problem is recasted to the charge density $n(\vec{r})$ instead of using the description by a wave function.
+The key point in density functional theory (DFT) is to recast the problem to a description using the charge density $n(\vec{r})$ that depends on only three spatial coordinates instead of the many-body wave function.
 Formally DFT can be regarded as an exactification of both, the Thomas Fermi and Hartree theory.
-
-Since {\textsc vasp} \cite{kresse96} is used in this work, theory and implementation of sophisticated algorithms of DFT codes is not subject of this work.
-Thus, the content of the following sections is restricted to the very basic idea of DFT.
+In the following sections the basic idea of DFT will be outlined.
 
 \subsection{Born-Oppenheimer approximation}
 
-The first approximation ...
+The first approximation employed 
 
 \subsection{Hohenberg-Kohn theorem}