Inhalt des Dokuments
zur Navigation
Inhalte der Vorlesung
Die Vorlesung wird in englisch gehalten. Themen der Vorlesung:
- Basic Molecular Dynamics: integrators, ergodicity
- Basic Metropolis Monte-Carlo: convergence, detailed balance
- MD in various ensembles: thermostats
- MC in various ensembles: Grand Canonical MC, Multicanonical MC.
- Computing free energy and statistics of rare events: application to clusters/molecules and condensed phases
- Extra: ab initio atomistic thermodynamics, kinetic Monte Carlo.
Prerequisites: Basic statistical mechanics, partition function, ensembles.
VL: Mo 10:00-12:00 im EW 731