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