PROGRAM
The energy landscape: properties and complexity
- Funnel-like and glassy potential energy surfaces
- Inherent structure
- Calculating the partition function: superposition appoximation
- Transition rates: transition state theory, Kramers theory
Exploring the energy landscape: the global optimization problem
- Basics of Monte-Carlo and Molecular Dynamics simulations
- Basin hopping algorithm
- Genetic algorithm
- Particle swarm optimization
Exploring the energy landscape: looking for saddle points
- Nudged elastic band method
- Eigenvector following
Accelerated methods for exploring the energy landscape
- On-the-fly Monte Carlo
- Hyperdynamics
- Temperature accelerated dynamics
- Parallel replica dynamics
The free-energy landscape
- Collective variables
Sampling the free-energy landscape
- Umbrella sampling
- Metadynamics
- Docente: Riccardo Ferrando