CoS 508: Atomic Scale Simulations

The students become familiar with fundamental techniques of Monte Carlo simulation and Molecular Dynamics used in (primarily classical) simulations to understand and predict properties of microscopic systems in materials science, physics, biology, and chemistry. A simulation project composed of scientific research, algorithm development, and presentation is required.


  • Numerical algorithms: Classical many-particle simulations, 2-D Lattice Monte Carlo, Kinetic Monte Carlo, Quantum Monte Carlo
  • Connections between simulation results and real properties of materials (structural or thermodynamic)
  • Statistical and systematic error estimation using real simulation programs