Terminated in academic year 2024/2025
Classical and Quantum Methods of Molecular Simulations
| Type of study | Doctoral |
|---|---|
| Language of instruction | Czech |
| Code | 470-6405/01 |
| Abbreviation | KKMMS |
| Course title | Classical and Quantum Methods of Molecular Simulations |
| Credits | 10 |
| Coordinating department | Department of Applied Mathematics |
| Course coordinator | prof. RNDr. René Kalus, Ph.D. |
Subject syllabus
Basics of classical statistical thermodynamics
Intermolecular interactions
Markovian chains
Classical Monte Carlo methods
Numerical solution of classical equations of motion
Classical molecular dynamics methods
Basics of quantum theory and quantum statistical thermodynamics
Quantum-classical isomorphism
Quantum Monte Carlo methods
Quantum molecular dynamics methods
Intermolecular interactions
Markovian chains
Classical Monte Carlo methods
Numerical solution of classical equations of motion
Classical molecular dynamics methods
Basics of quantum theory and quantum statistical thermodynamics
Quantum-classical isomorphism
Quantum Monte Carlo methods
Quantum molecular dynamics methods
E-learning
Consultation through MS Teams.
Literature
[1] J. Grotendorst, D. Marx, A. (Eds.), Muramatsu, Quantum Simulations of Complex Systems: From Theory to Algorithms, Juelich, NIC Series vol. 10, 2002 (http://www2.fz-juelich.de/nic-series/volume10/volume10.html).
Advised literature
[2] M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Oxford Univ. Press, Oxford 1987.
[3] B. L. Hammond, W. A. Lester, P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, London 1994.
[4] M. P. Nightingale, C. J. Umrigar, Quantum MC Methods in Physics and Chemistry, Kluwer, Dordrecht - London - Boston 1998.
[5] P. Fong, Elelmentary Quantum Mechanics, World Scientific Publishing Company, 2005.
[3] B. L. Hammond, W. A. Lester, P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, London 1994.
[4] M. P. Nightingale, C. J. Umrigar, Quantum MC Methods in Physics and Chemistry, Kluwer, Dordrecht - London - Boston 1998.
[5] P. Fong, Elelmentary Quantum Mechanics, World Scientific Publishing Company, 2005.