First Principles Molecular Dynamics

• Introduction
• Earlier Approximations
• Density Functional Theory
• Exchange, Correlation and the Local Density Approximation
• Bloch's Theorem and Plane Wave Basis Sets
• k-point Sampling
  • Discretisation of k-space
  • Special k-point Sets
  • Charge Symmeterisation
• Ion-Electron Interactions
  • The Pseudopotential Approximation
  • Norm Conserving Pseudopotentials
  • Kleinman-Bylander Pseudopotentials
• The Car-Parrinello Method
  • Car-Parrinello Lagrangian
  • Orthonormality
  • More Efficient Methods: Conjugate Gradients and Preconditioning
• Molecular Dynamics
• Metals
• Summary of MD Code

Reference: http://cmt.dur.ac.uk/sjc/thesis/thesis/node9.html