Advanced Methods in Simulations

This is a course to help to increase research efficiency of graduate students who are involved in computational and simulation projects. Also some freewares and/or commercial simulation packages are introduced and discussed.

Readings :

• Understanding Molecular Simulation by Daan Frenkel, B. Smit
• Computer Simulation of Liquids by M. P. Allen, D. J. Tildesley
• A Guide to Monte Carlo Simulations in Statistical Physics by David P Landau, Kurt Binder

Syllabus:

• MD simulations
  • different thermostats
  • fixing different physical parameter
  • Discrete MD
• MC simulations
  • Canonic, Micro Canonic and Grand Canonic simulations
  • Quantum MC
• Computational Methods
  • Quantum calculations
  • Electronic structures
  • Many-body systems
  • Ab initio Methods