Modern computational techniques in soft matter physics

The course introduces advanced tools and techniques for performing computer simulations. It is a follow up of the introductory course on “Computer Simulations techniques in Statistical Physics”. Familiarity with basic simulation techniques (molecular dynamics or Monte Carlo simulations) is recommended to attend the course.


  1. Recap of statistical mechanics
  2. Free energy calculations: Thermodynamic integration
  3. Histogram reweighting and Bennet's acceptance ratio
  4. Replica Exchange molecular dynamics, weighted histogram analysis
  5. Umbrella sampling; Principal component analysis
  6. Metadynamics
  7. Markov state models, clustering
  8. Bayesian approaches, commitment probability
  9. Born-Oppenheimer approximation, electronic charge density
  10. Hartee-Fock theory, exchange and correlation
  11. Density functional theory: Thomas-Fermi approximation
  12. Kohn-Sham equations, density functionals
  13. Beyond ground state and mean-field theories


  1. Understanding Molecular Simulations, second edition, D. Frenkel & B. Smit, Academic Press
  2. Statistical mechanics: Theory and Molecular Simulation, M.E. Tuckermann, Oxford University Press