The Total Energy Pseudopotential Method

  . The Total Energy Pseudopotential Method

• Introduction
• The Many-Body Schrödinger Equation
• Density Functional Theory
• The Exchange-Correlation Term
• The Choice of a Basis Set - Plane Waves
• Pseudopotentials
• Non-linear Core Corrections
• Direct Minimisation
• Parallel versus Serial Implementations
• Nuclear Degrees of Freedom
• Charged Molecules
• Summary