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.