Computer Simulations in Statistical Physics

This lecture/hands-on course provides an introduction to computer simulation methods in statistical physics. The course targets both bachelor and master students familiar with statistical mechanics.


  1. Ensembles, partition function [Kardar]
  2. Error estimates [Janke]
  3. Molecular dynamics [Frenkel and Smit]
  4. Integration algorithms [Frenkel and Smit]
  5. Accuracy, time-reversibility [Frenkel and Smit]
  6. MD trajectories, analysis
  7. Thermostats [Frenkel and Smit, Tuckerman]
  8. Barostats [Frenkel and Smit, Tuckerman]
  9. Long-range interactions, Ewald summation [Tuckerman]
  10. Classical force-fields
  11. Hands-on: introduction to GROMACS
  12. MD for biomolecular simulations
  13. Monte Carlo: importance sampling [Tuckerman]
  14. Canonical, grand canonical simulations [Tuckerman]
  15. Master Equation [Jansen]
  16. Kinetic Monte Carlo [Jansen]
  17. Advanced force-fields: multipole expansion [Stone]
  18. Polarization, Thole model [Stone]
  19. Van der Waals Interactions [Stone]
  20. Systematic coarse-graining [Noid]