Tema Subtema
1. Thermodynamic Postulates
2. Classical mechanics and quantum mechanics. Statistical Mechanics
The Monte Carlo technique. Importance of sampling
Metropolis algorithm
Basic Monte Carlo algorithm
Trial moves
Molecular dynamics Intergration of the equations of motion
Estimation of statistical information
Monte Carlo simulation in different ensembles Microcanconical
Isothermal-isobaric
Grand canonical
Molecular dynamics in different ensembles Canonical ensemble
Car-Parinello method
Free energy calculations Thermodynamic Integration
Chemical Potentials