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Classical and Quantum Methods of Molecular Simulations

Summary

Theoretical foundations and practical applications of Mote Carlo and molecular dynamics methods methods in classical and quantum statistical thermodynamics, quantum dynamics of molecules, and quantum chemistry.

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.


Language of instruction čeština, angličtina, angličtina, angličtina, angličtina
Code 470-6405
Abbreviation KKMMS
Course title Classical and Quantum Methods of Molecular Simulations
Coordinating department Department of Applied Mathematics
Course coordinator prof. RNDr. René Kalus, Ph.D.