内容

目次

Part 1 Basics. Statistical methods: statistical mechanics; entropy andtemperature; classical statistical mechanics. Monte Carlo simulations:the Monte Carlo method; a basic Monte Carlo algorithm; trial moves;applications. Molecular dynamics simulations: molecular dynamics - theidea; molecular dynamics - a programme; algorithms; hyrid Monte Carlo -bad MD as good MC; computer experiments, some applications. Part 2Ensembles: Monte Carlo simulations in various ensembles: generalapproach; canonical ensemble; micro-canonical Monte Carlo;isobaric-isothermal ensemble; isotension-isothermal ensemble;grand-canonical ensemble. Molecular dynamics in various ensembles:molecular dynamics at constant temperature; on-the-fly optimization -Car-Parrinello approach. Part 3 Phase equilibria. Free energycalculations: thermodynamic integration; chemical potentials; otherfree energy methods; umbrella sampling. Coexistence without interfaces:the Gibbs-ensemble technique; applications; semi-grand ensemble. Phaseequilibria involving solids: free energies of solids; free energies ofmolecular solids; tracing co-existence curves. Part 4 Advancedtechniques. Constraints. Cluster moves: cluster moves; early rejectionscheme. Complex fluids: biased sampling techniques; chain molecules;generation of trial orientations; fixed endpoints; grand canonicalensemble; Gibbs-ensemble simulations; beyond polymers. Free energycalculations of chain molecules: chemical potential as reversible work;Rosenbluth sampling.