only small changes, speed up with dft!

diff --git a/bibdb/bibdb.bib b/bibdb/bibdb.bib
index e21d322..4b5e845 100644 (file)
--- a/bibdb/bibdb.bib
+++ b/bibdb/bibdb.bib
@@ -2888,6 +2888,20 @@
   notes =        "dft, exchange and correlation",
 }
 
   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$$Cx$ layers in Si",
 @Article{ruecker94,
   title =        "Strain-stabilized highly concentrated pseudomorphic
                  $Si1-x$$Cx$ layers in Si",

diff --git a/posic/thesis/basics.tex b/posic/thesis/basics.tex
index b1beb7f..8ab5002 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}
 
 \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.
 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.
 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}
 
 
 \subsection{Born-Oppenheimer approximation}
 

-The first approximation ...
+The first approximation employed 

 
 \subsection{Hohenberg-Kohn theorem}
 
 
 \subsection{Hohenberg-Kohn theorem}