Molecular Dynamics


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
  • 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.