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