Computer Modelling of Physical Processes, part 2

Major: Applied Physics and Nanomaterials
Code of subject: 6.105.01.E.086
Credits: 4.00
Department: Applied Physics and Nanomaterials Science
Lecturer: professor Bryk Taras
Semester: 8 семестр
Mode of study: денна
Learning outcomes: - know mathematical basis of methods of ab initio molecular dynamics and of density fuctional theory; - know restrictions for applications of the density functional theory; - know methods of minimization of density functional; - know specific features of application of pseudopotentials in ab initio simulations; - be able to apply methods of ab initio simulations to description of electronic and dynamic properties of reali physical systems.
Required prior and related subjects: - prerequisites: quantum mechanics, statistical physics, computer languages, computer simulations of physical processes, part 1; - corequisites: physics structurally disordered systems.
Summary of the subject: One-electron approximation. Notion of adiabaticity for electronic states. Hartree-Fock method. Density functional and Kohn-Sham equations. Notion of exchange-correlation potential. Electron spectrum. Self-consistency in electron density. Notion of pseudopotential. Model and ab initio pseudopotentials. Spin-dependent density functionals. Local and gradient approximations in density functionals. Notion of Born-Oppenheimer energy surface. Hellman-Feynman forces. Car-Parrinello method. Initial configurations of ionic and electrnis subsystems. Fictitious dynamics of electronic degrees of freedom. Ensembles in ab initio molecular dynamics. Calculations of electron spectrum and phonon frequencies in Car-Parrinello method. Born-Oppenheimer ab initio molecular dynamics.
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. R. G. Parr, W. Yang. Density-functional theory of atoms and molecules. Oxford University Press, Oxford, 1989. 2. Н.Марч, В.Кон, П.Вашишта. Теория неоднородного электронного газа. “Мир”, Москва, 1987. 3. А.М. Сатанин. Введение в теорию функционала плотности. Издательство Нижегородского университета, Нижний Новгород, 2009. 4. D.Frenkel, B.Smit. Understanding Molecular Simulation. Academic Press. SanDiego, 1996.