Syllabus
1. Thermodynamic ensembles, calculation of thermodynamic variables, correlation and distribution functions, ergodic theorem.
2. Interatomic and intermolecular potentials.
3. Integration of classical equations of motion - Verlet method, Leap-frog method etc.
4. Basics of Monte Carlo methods. Metropolis method of generation of the canonical ensemble.
5. Simulation protocol: initial conditions, entry parameters, periodic boundary conditions, interaction cutoff, Ewald summation, methods of temperature and pressure control.
6. Methods of visualization and analysis of results.
7. Examples of use for solving practical problems in biophysics, surface science etc. Within the class, there will be both theoretical lectures and practical demonstrations of computer simulations.
Annotation
Introduction to molecular dynamics and Monte Carlo methods for simulating molecular systems. Suitable primarily for Ms. and PhD. students at PřF UK and MFF UK.
For Erasmus teaching can be in English.