Computational Physics, Course 509 - Physics Applications of Computers

Density Functional Theory

Overview

Introductory lecture material

Programming

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