I am holding the course Advanced sampling techniques for numerical simulations, in which the most recent techniques for simulating rare events, exploring the phase space and computing the free energy are summarized:
- General introduction to the "rare events" problem. Introduction to the concepts of free energy, rate constant, mean-first-passage time, separation of time scales, committor distribution, etc.
- Computing the free energy in complex systems:
- Thermodynamic integration and umbrella sampling techniques.
- Ferrenberg and Swendsen method for computing the density of states and weighted-histogram analysis.
- Free energies from non-equilibrium processes: the Jarzynski equality for the irreversible work.
- History-dependent reconstruction of the free energy: metadynamics and Wand-Landau sampling.
- Techniques for computing the rate constants:
- Classical transition state theory. Kramers theory and Bennett-Chandler method for computing the recrossing corrections.
- Methods for finding the saddle point in complex potential energy surfaces: nudged elastic band, eigenvalue following and the dimer method.
- Path integral formulation of the rare event problem: transition path sampling. Methods for computing the committor distribution (finite-temperature string, etc.).
The lecture notes for the course can be downloaded here