Introduction to electronic structure methods
CH-353 | Fall | 4 credits
Repetition of the basic concepts of quantum mechanics and main numerical algorithms used for practical implementions.
Basic principles of electronic structure methods:
- Hartree-Fock
- Many-body perturbation theory
- Configuration interaction
- Coupled-cluster theory
- Density functional theory
Overview and application of computational molecular modelling techniques.
Molecular dynamics and Monte-Carlo simulations
CH-351 | Spring | 2 credits
From quantum mechanics to classical mechanics, statistical mechanics.
Monte Carlo simulations:
- Importance sampling
- Detailed balance
- Metropolis algorithm
Molecular dynamics simulations:
- Phase space sampling and ergodic hypothesis
- Propagation algorithms
- Periodic boundary conditions
- Classical force fields: intra- and intermolecular interactions
- Temperature and pressure control
Application of modelling techniques — from simple systems to protein folding.