Ukončeno v akademickém roce 2020/2021

Classical and Quantum Methods of Molecular Simulations

Type of study	Doctoral
Language of instruction	English
Code	470-6405/02
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.

Osnova předmětu

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

Classical methods:
- elements of classical statistical thermodynamics
- intermolecular interactions
- Markovian chains
- Metropolis algorithm for various thermodynamical ensembles
- advanced techniques for convergence acceleration,
- pseudo-random numbres.

Quantum methods:
- elements of quantum theory and quantum statistical thermodynamics
- quantum-classical isomorphism
- path-integral Monte Carlo methods
- variational principle and variational Monte Carlo methods
- stationary Schrödinger equation and diffusion Monte Carlo methods

Povinná literatura

[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).

Doporučená literatura

[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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