Classical and Quantum Methods of Molecular Simulations

Type of study	Doctoral
Language of instruction	English
Code	470-6405/05
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

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.

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