Physical Processes Simulation

Major: Applied Physics and Nanomaterials
Code of subject: 8.105.00.M.025
Credits: 3.00
Department: Applied Physics and Nanomaterials Science
Lecturer: D.Sc. Bryk T.M.
Semester: 4 семестр
Mode of study: денна
Learning outcomes: 1. Know the fundamental differences and limits of application of Monte Carlo methods, classical and basic molecular dynamics. 2. Know the basic algorithms of atomistic modeling and be able to apply different ensembles under given conditions of modeling. 3. Know the basic conceptual approaches to the applicability of the electron density functional and the applicability of this approach in computer modeling from the first principles. 4. Know the physical properties that can be obtained from real experiments and from computer atomistic modeling. 5. Be able to develop computer programs for calculating the physical properties of systems in different physical states from the trajectories of particles obtained from atomistic modeling. 6. Be able to evaluate dimensional effects and their applicability to comparison with macroscopic systems.
Required prior and related subjects: Previous disciplines: Solid State Physics Related and subsequent disciplines Physics of Supramolecular Structures and Devices. Specific Areas of Chemistry
Summary of the subject: The course of computer modeling of physical processes can be divided into three parts. The first part provides detailed information and basic algorithms of the molecular dynamics method. Procedures for obtaining effective interactions between atomistic particles, which are the basis for modeling, are consistently described. Molecular dynamics algorithms are discussed in detail, which are aimed at fulfilling the laws of conservation for simple and complex molecular systems. An important section is the method of calculating the differences of free energies between two states of the system, which allows to predict the behavior of complex systems in terms of finding the minimum free energy. The second part of the course is a detailed study of the density functional method and algorithms for calculating electronic spectra within this formalism. An important section here is a detailed study of electron-ion pseudopotentials and methods of their generation. Pseudopotentials as input interactions are the basis for further understanding of the method of primary molecular dynamics, which is considered in the third part of the course. Postgraduate students will have the opportunity to get acquainted with the most popular modern methods of basic modeling based on the Car-Parrinello method and the method of minimizing electronic degrees of freedom. Practical skills in working with software packages for basic modeling should consolidate the theoretical material.
Assessment methods and criteria: Current control (40%): oral questioning, presentations at seminars, tests, individual written work. The final test (60%): exam.
Recommended books: 1. Kh.Huld, Ya.Tobochnyk. Kompiuternoe modelyrovanye v fyzyke. V 2-kh tomakh. “Myr”, M., 1990 2. D.Kheerman. Metodы kompiuternoho эksperymenta v teoretycheskoi fyzyke. “Nauka”, M., 1990 3. D.Frenkel, B.Smit. Understanding Molecular Simulation. Academic Press. SanDiego, 1996