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Advanced Methods in Molecular Dynamics - NBCM131

Title:	Pokročilé metody molekulové dynamiky
Guaranteed by:	Department of Chemical Physics and Optics (32-KCHFO)
Faculty:	Faculty of Mathematics and Physics
Actual:	from 2015
Semester:	winter
E-Credits:	3
Hours per week, examination:	winter s.:2/0, Ex [HT]
Capacity:	unlimited
Min. number of students:	unlimited
4EU+:	no
Virtual mobility / capacity:	no
State of the course:	taught
Language:	Czech
Teaching methods:	full-time
Teaching methods:	full-time

Guarantor:	prof. Mgr. Pavel Jungwirth, CSc., DSc.

Opinion survey results Examination dates WS schedule Noticeboard

Annotation -

Last update: JUNGWIRT (29.05.2007)

Within advanced methods of molecular dynamics I will focus in the class primarily on methods of quantum molecular dynamics.

Literature - Czech

Last update: prof. RNDr. Marek Procházka, Ph.D. (28.01.2019)

D. Chandler: Introduction to modern statistical mechanics Oxford University Press, Oxford, 1987.

D. Frenkel: Introduction to Monte Carlo Methods NIC series 2004, 23, 29.

A. F. Voter: Introdution to kinetic Monte Carlo, in Radiation Effects in Solids, Springer 2005, p. 1-23.

A. R. Leach Molecular Modelling AIP, Dorchester, 2001.

D. Marx and J. Hutter: Ab initio molecular dynamics, NIC series 2000, 1, 301.

G. C. Schatz & M. A. Ratner Quantum mechanics in chemistry (Chapter 9) Prentice Hall, London, 1993.

P. Jungwirth: Klasická a kvantová molekulová dynamika http://jungwirth.uochb.cas.cz/courses.php

Syllabus -

Last update: JUNGWIRT (29.05.2007)

1. Introduduction to quantum molecular dynamics. Wavepacket for the description of nuclear motions. Adiabatic separation of electronic and nuclear motions. Initial quantum state of a system.

2. Numerically exact integration of the time-dependent Schrodinger equation – second order differences, Cebyshev polynomials, use of Fast Fourier Transform.

3. Approximate methods for many-particle systems – time-dependent self-consistent field approximation, configuration interaction, semiclassical Gaussian methods, classical separable potentials.

4. Non-adiabatic dynamics and evaluation of non-adiabatic couplings.