Lehrende/r: Dr. Robinson Cortes Huerto; Dr. Martin Girard; Dr. Giovanni Settanni
Veranstaltungsart: Vorlesung/Übung
Anzeige im Stundenplan: 08.128.745
Semesterwochenstunden: 4
Credits: 6,0
Unterrichtssprache: Englisch
Min. | Max. Teilnehmerzahl: - | -
Voraussetzungen / Organisatorisches: The lecture will be given in English. Format: 3V + 1Ü.
Inhalt: Introduction to statistical mechanics: Ensembles, error estimates Free energy calculations: Thermodynamic integration Histogram reweighting and Bennet's acceptance ratio Replica Exchange molecular dynamics, weighted histogram analysis Umbrella sampling; Principal component analysis Metadynamics Kinetics: Transition state theory Kinetics: Hyperdynamics Kinetics: Markov state models, clustering Kinetics: Bayesian approaches, commitment probability Many-electron systems: diagonalisation of a model Helium atom Dimensionality reduction: Hartree and Hartree-Fock, tight-binding Variational principle and time-dependent Schrödinger equation: Quantum Monte Carlo Jellium model and density functional theory
Empfohlene Literatur: Understanding Molecular Simulations, second edition, D. Frenkel & B Smit, Academic Press Statistical mechanics: Theory and Molecular Simulation, M.E. Tuckermann, Oxford University Press
