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Instructors: Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
Event type:
online: Lecture/practice class
Displayed in timetable as:
08.128.745
Hours per week:
4
Credits:
6,0
Language of instruction:
Englisch
Min. | Max. participants:
- | -
Requirements / organisational issues:
The lecture will be given in English.
Format: 3V + 1Ü.
Contents:
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
Born-Oppenheimer approximation, electronic charge density
Thomas-Fermi approximation to Kohn-Sham DFT
Kohn-Sham equations and basis set expansions
Exchange-correlation functional, derivative discontinuity
Recommended reading list:
Understanding Molecular Simulations, second edition, D. Frenkel & B Smit, Academic Press
Statistical mechanics: Theory and Molecular Simulation, M.E. Tuckermann, Oxford University Press
Digital teaching:
The course will make use of moodle where a bbb room for the lectures will be organized.
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