Infopaket

Special programming and modeling methods in nanosystem physics

ОК 17

Обов’язкова дисципліна для ОП

Second

2022/2023

2 Semester

6

Know the list of the main methods of numerical modeling in solid state physics; their capabilities and limitations of use; basic concepts of the electronic theory of solids; methods for calculating the electronic structure; a list of relevant modern software packages; basic provisions of the Density Functional Theory; fundamentals of the method of molecular dynamics and features of its application to the problems of solid state physics; know the basic methods of programming in the graphical programming language G. Be able to: be fluent in commonly used terms of the theory of solids; be able to determine which calculation method is applicable to a specific scientific problem based on its spatial and temporal dimensions. Be able to: create virtual devices for integrating and coordinating the operation of real devices with the appropriate interfaces when performing a physical experiment.

Full-time form

Know the basics of mathematical analysis, mathematical modeling, computer physics and software packages, quantum mechanics and the special course "Quantum Theory of Solids". Be able to apply prior knowledge of the listed courses. Possess elementary skills in mathematical transformations, building algorithms, programming, describing quantum systems.

Within the framework of the course "Special methods of programming and modeling in the physics of nanosystems", the following are studied: cluster methods for calculating the electronic and atomic structure of materials ranging from a molecule, cluster, nanocrystal and ending with real crystals: a method for calculating LCAO (linear combination of atomic orbitals) and its application for different types materials; the Hartree-Fock equation and methods for its numerical solution; modern methods for calculating the electronic structure of materials; familiarization with the method of molecular dynamics and Monte Carlo; methods of graphical programming and algorithms for creating virtual instruments that control a physical experiment.

1. R. Martin Electronic Structure. Basic theory and practical methods. October 2004 2. Herbst, Michael F .; Levitt, Antoine; Cancès, Eric (2021). "DFTK: A Julian approach for simulating electrons in solids". JuliaCon Proceedings. 3 (26): 69. doi: 10.21105 / jcon.00069 3. Khatsevich OM, Kurta SA Fundamentals of quantum chemistry: textbook. manual; SHEI "Prykarpattya National University named after Vasyl Stefanyk", Faculty of Natural Sciences Sciences, Dept. chemistry. - Ivano-Frankivsk: Prykarpattia. nat. Univ. Vasily Stefanik, 2019. - 259 p. 4. Models of solid-phase reactions - from molecular dynamics to medium-field kinetic method: monograph / VM Bezpalchuk, OO Bogatyrev, AM Gusak. - Cherkasy: Gordienko EI, 2017. - 148 p. 5. http://www.ni.com/pdf/manuals/371780n_0114.pdf 6. Grozin. Introduction to Mathematica for Physicists. Publisher: Springer, 2013, 197 р.

Lectures - 30 hours. Practical classes - 30 hours. Self-study - 120 hours.

Semester assessment: (max / min) 1. Modular test 1:10 points / 5 points 2. Defense of reports of practical work 1:10 points / 5 points 3. Defense of library research paper 1: 10 points / 5 points 4. Modular test 2: 10 points / 5 points 5. Defense of reports of practical work 2: 10 points / 5 points 6. Defense of library research paper 2: 10 points / 5 points. The final grade is generally defined as the sum of grades (scores) for all successfully assessed learning outcomes during the semester (grades below the minimum threshold are not added to the final grade) and the grade obtained during the exam. A student is not allowed to take the exam if he / she scored less than 36 points during the semester. The grade for the exam cannot be less than 24 points for it to be an overall positive grade for the course.

Ukrainian