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Within advanced methods of molecular dynamics I will focus in the class primarily on methods of quantum molecular dynamics.
Last update: JUNGWIRT (29.05.2007)
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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
Last update: Procházka Marek, prof. RNDr., Ph.D. (28.01.2019)
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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. Last update: JUNGWIRT (29.05.2007)
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