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Exercises in statistical physics of molecules - NBCM324

Title:	Cvičení ze statistické fyziky molekul
Guaranteed by:	Institute of Physics of Charles University (32-FUUK)
Faculty:	Faculty of Mathematics and Physics
Actual:	from 2023
Semester:	winter
E-Credits:	3
Hours per week, examination:	winter s.:0/2, C [HT]
Capacity:	unlimited
Min. number of students:	unlimited
4EU+:	no
Virtual mobility / capacity:	no
State of the course:	taught
Language:	Czech, English
Teaching methods:	full-time

Guarantor:	RNDr. Václav Profant, Ph.D. doc. RNDr. Miroslav Pospíšil, Ph.D. doc. Mgr. František Šanda, Ph.D.
Teacher(s):	doc. RNDr. Miroslav Pospíšil, Ph.D. RNDr. Václav Profant, Ph.D. doc. Mgr. František Šanda, Ph.D.

Opinion survey results Examination dates WS schedule Noticeboard

Annotation -

Facultative exercise for the lecture NBCM160-Classical and quantum statistical physics of molecules. Suitable for students of Biophysics and Chemical Physics..

Last update: Procházka Marek, prof. RNDr., Ph.D. (26.04.2023)

Aim of the course -

Consolidation of basic concepts of classical and quantum statistical physics through exercises and practical examples of molecular modeling.

Last update: Šanda František, doc. Mgr., Ph.D. (26.04.2023)

Course completion requirements -

Conditions for obtaining credit:

1. 2/3 participation in exercises.

2. 60 percent of homework completed.

Last update: Šanda František, doc. Mgr., Ph.D. (26.04.2023)

Literature -

Tuckerman, Mark. Statistical Mechanics: Theory and Molecular Simulation, OUP Oxford, 2010.

Materials Studio modeling environment, Accelrys, San Diego 2023, pdf verze.

Šanda, František. Quantum statistical physics of molecular systems, Lecture Notes, Praha, 2022.

Last update: Šanda František, doc. Mgr., Ph.D. (26.04.2023)

Syllabus -

Central concepts of quantum statistics: density matrix (Wigner density, Bloch vector), quantum statistical distributions.

Evolution of quantum statistical systems: Liouville, quantum master and Bloch equations. Spectra of a simple molecule in electromagnetic field.

Central concepts of classical statistics: A priori probabilities, Liouville theorem, microcanonical and canonical ensemble,

partition function for ideal gas and harmonic oscillator, calculation of thermodynamic potentials.

Examples of molecular modeling: Parametrization of force fields, Monte Carlo passage through the phase-configuration space without and with the use of the Metropolis criterion.

Molecular dynamics and selction of parameters for calculations in the Materials Studio environment.

Last update: Šanda František, doc. Mgr., Ph.D. (26.04.2023)