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