Mat-1.3656 Seminar on numerical analysis and computational science

Monday Feb 25, 2008, room U322 at 14.15

Lauri Lehtovaara, TKK/Fys

Numerical solution of the density functional theory

Introduction to DFT

• Numerical problem
  - Hamiltonian matrix
  - Examples of typical solutions
• Basis sets
  - Gaussians / atomic orbitals
  - Planewaves / real-space grids
  - Pseudopotentials
• Solution strategies
  - Self-consistent field (fixed-point) iteration
  - Direct minimization of energy

Introduction to TDDFT

• Numerical problem
  - Propagation operator
  - Examples of typical solutions
• Solution strategies
  - Approximations for the propagator