Computational Physics, Course 509 - Physics Applications of Computers

Molecular Dynamics

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

The molecular dynamics code for argon atoms:

md0 The first part treats finite system of agron atoms interacting with Lenard Jones potential.

md1 The second part adds periodic boundary conditions to simulate an infinite system

md2 Finally md3 optimizes the code by Verlet trick.