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Instructors: Dr. Denis Andrienko; Prof. Dr. Thomas Kühne; Dr. Giovanni Settanni
Event type:
Lecture
Displayed in timetable as:
Adv.simulation techn
Hours per week:
4
Credits:
6,0
Language of instruction:
German
Min. | Max. participants:
- | -
Requirements / organisational issues:
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 recommended to attend the course.
The lecture will be given in English.
Format: 3V + 1Ü.
Begin: Tuesday, April 22, 10am-12 pm, Newton-Raum (Staudinger Weg 9, 01-122)
Contents:
- Introductory 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 and Hyperdynamics
- Kinetics: Markov state models, clustering
- Kinetic networks, commitment probability
- Rare events
- Bennet-Chandler approach
- Transition path ensemble
- Particle-based coarse-graining: theory
- Link to liquid state theory
- Non-equilibrium: ensembles of driven system
- Linear response theory, Green-Kubo relations, Jarzinsky equality
- Critical phenomena: Ising model
- Renormalization group analysis
- Introduction to Mori-Zwanzig theory
- 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
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