Density Functional Theory


Introductory lecture material


Basic numerical methods

Methods and Algorithms
Molecular Dynamics
Hartree-Fock method
Density functional theory
Monte Carlo methods
Quantum Monte Carlo methods
Lanczos method
Perturbation theory

Lecture notes in pdf format:

  • First part of the lecture
  • Second part of the lecture
  • Code examples

  • The self-consistent LAPW code in Python and C++
  • Calculates the ground state of any atom within LDA with spheric symmetric potential
  • Calculates the band structure with the APW algorithm for Cu