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Course, academic year 2023/2024
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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.
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.

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