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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
Teaching methods:	full-time

Guarantor:	RNDr. Václav Profant, Ph.D. doc. RNDr. Miroslav Pospíšil, Ph.D. doc. Mgr. František Šanda, Ph.D.

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Annotation -

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

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

Aim of the course -

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

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

Course completion requirements -

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

Conditions for obtaining credit:

1. 2/3 participation in exercises.

2. 60 percent of homework completed.

Literature -

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

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.

Syllabus -

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

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.