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Course, academic year 2022/2023
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Advanced methods of molecular dynamics - MC260P91
Title: Pokročilé metody molekulové dynamiky
Czech title: Pokročilé metody molekulové dynamiky
Guaranteed by: Department of Physical and Macromolecular Chemistry (31-260)
Faculty: Faculty of Science
Actual: from 2014
Semester: winter
E-Credits: 3
Examination process: winter s.:
Hours per week, examination: winter s.:2/0, Ex [HT]
Capacity: unlimited
Min. number of students: unlimited
Virtual mobility / capacity: no
State of the course: taught
Language: Czech, English
Note: enabled for web enrollment
Guarantor: prof. Mgr. Pavel Jungwirth, CSc., DSc.
Teacher(s): prof. Mgr. Pavel Jungwirth, CSc., DSc.
Annotation -
Last update: prof. Mgr. Pavel Jungwirth, CSc., DSc. (23.10.2020)
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.
Literature - Czech
Last update: XJUNGWIR (22.06.2007)

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.

Requirements to the exam - Czech
Last update: prof. Mgr. Pavel Jungwirth, CSc., DSc. (19.10.2020)

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).

Syllabus -
Last update: XJUNGWIR (22.06.2007)

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.

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