Lehrende/r: Dr. Denis Andrienko; Prof. Dr. Tristan Bereau; Dr. Giovanni Settanni
Veranstaltungsart: Vorlesung/Übung
Anzeige im Stundenplan: Mod.Rechenmethoden d
Semesterwochenstunden: 4
Credits: 6,0
Unterrichtssprache: Englisch
Min. | Max. Teilnehmerzahl: - | -
Voraussetzungen / Organisatorisches: The course introduces advanced tools and techniques for performing computer simulations. It is a follow up of the introductory course on “Computer Simulations techniques in Statistical Physics”. Familiarity with basic simulation techniques (molecular dynamics or Monte Carlo simulations) is not necessary but recommended to attend the course. The course is taught in English and can be listed as “Spezial” or “Vertiefende” Vorlesung. The Exam will be oral. Format: 3V + 1Ü. Begin: Tueday, April 18, 12:00am, Galilei-Raum (Staudinger Weg 9, 01-128)
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: Markov state models, clustering Kinetics: Bayesian approaches, commitment probability Born-Oppenheimer approximation, electronic charge density Hartee-Fock theory, exchange and correlation Density functional theory: Thomas-Fermi approximation Kohn-Sham equations, density functionals Beyond ground state and mean-field theories
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
