- Introduction
- Earlier Approximations
- Density Functional Theory
- Exchange, Correlation and the Local Density Approximation
- Bloch's Theorem and Plane Wave Basis Sets
- k-point Sampling
- Ion-Electron Interactions
- The Car-Parrinello Method
- Molecular Dynamics
- Metals
- Summary of MD Code
Reference: http://cmt.dur.ac.uk/sjc/thesis/thesis/node9.html
0 Comments