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The course is suitable for MSc. and PhD. Within advanced methods of molecular dynamics I will focus in the class primarily on methods of quantum molecular dynamics. For Erasmus teaching can be in English.
Last update: Jungwirth Pavel, prof. Mgr., CSc., DSc. (23.10.2020)
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R. B. Gerber, R. Kosloff a M. Berman, Comp. Phys. Rep. 5 (1986) 59.
C. Leforestier a kol., J. Comp. Phys. 94 (1991) 59.
R. B. Gerber a M. A. Ratner, Adv. Chem. Phys. 70 (1988) 97.
P. Jungwirth a R. B. Gerber, J. Chem. Phys. 102 (1995) 6046. Last update: XJUNGWIR (22.06.2007)
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Zkouška je ústní v rozsahu probírané látky (viz sylabus). V době koronavirové uzávěry probíhá studium formou individuálních konzultací na UOCHB spolu s domácími úkoly (četbou). Last update: Jungwirth Pavel, prof. Mgr., CSc., DSc. (19.10.2020)
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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: XJUNGWIR (22.06.2007)
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