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.Outline
- Recap of statistical mechanics
- Free energy calculations: Thermodynamic integration
- Histogram reweighting and Bennet's acceptance ratio
- Replica Exchange molecular dynamics, weighted histogram analysis
- Umbrella sampling; Principal component analysis
- Metadynamics
- Markov state models, clustering
- Bayesian approaches, commitment probability
- Born-Oppenheimer approximation, electronic charge density
- Hartee-Fock theory, exchange and correlation
- Density functional theory: Thomas-Fermi approximation
- Kohn-Sham equations, density functionals
- Beyond ground state and mean-field theories
Literature
- Understanding Molecular Simulations, second edition, D. Frenkel & B. Smit, Academic Press
- Statistical mechanics: Theory and Molecular Simulation, M.E. Tuckermann, Oxford University Press