Computer Modelling of Physical Processes, part 1

Major: Applied Physics and Nanomaterials
Code of subject: 6.105.01.E.050
Credits: 5.00
Department: Applied Physics and Nanomaterials Science
Lecturer: professor Bryk Taras
Semester: 7 семестр
Mode of study: денна
Learning outcomes: - know mathematical basis of Monte Carlo and molecular dynamics methods; - know methods of treatment of long-range interaction in simulations; - know methods of solving the complex problems by means of simulations, estimation of main parameters and specific features of structure and dynamics of physical systems; - be able to apply methods of computer simulations to description of structure, thermodynamics and dynamic properties of real physical systems; - be able to solve simulation problems on computers and create computer programs for analysis of simulation data.
Required prior and related subjects: - prerequisites: quantum mechanics, statistical physics, computer languages; - corequisites: physics of liquids.
Summary of the subject: Ensembles in computer simulations. Periodic boundary conditions. Basics of molecular dynamics. Algorithms oof molecular dynamics. Algorithms for isothermal and isobaric ensembles. Notions of thermostate and barostate. Molecular dynamics with constraints. Calculations of static and dynamic properties in molecular dynamics method. Velocity autocorrelation function. Mean square displacements. Calculations of diffusion and viscosity by means of Green-Kubo integrals. Algorithm of Monte-Carlo method. Application of Monte-Carlo simulations to critical phenomena. Isothermal and isobaric ensembles in Monte-Carlo method.
Assessment methods and criteria: Exam, control of laboratory works, control test, differentiated test; - current control (20 %): control on laboratory works, differentiated test (20%); - final control (80%): exam – written component (50%), oral component (30%)/
Recommended books: 1. Х.Гулд, Я.Тобочник. Компьютерное моделирование в физике. В 2-х томах. «Мир», М., 1990 2. Д.В.Хеерман. Методы компьютерного эксперимента в теоретической физике. «Наука», М., 1990 3. D.Frenkel, B.Smit. Understanding Molecular Simulation. Academic Press. SanDiego,1996. 4. M.Allen, D.Tildesley. Computer simulation of liquids. Oxford Press, London, 1988.