Infopaket

Modern Modeling Methods in Condensed Matter Physics

ДВА. 02.17

Вибіркова дисципліна для ОП

Third

2023/2024

4 Semester

4

Know the list of the main methods of numerical modeling in solid state physics; their capabilities and limitations of use; methods for calculating the electronic structure, starting from the approximation of almost free and strongly bound electrons and ending with modern methods of electronic calculations; 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. Be able to: determine which calculation method is applicable to a specific scientific problem based on its spatial and temporal dimensions. Know what suitable software packages exist for this kind of calculation.

Distance form

Know the basics of mathematical analysis, mathematical modeling, computer physics and software packages, quantum mechanics, as well as quantum condensed matter physics. Be able to use modern software packages and perform basic file operations both in window and command mode. Possess elementary skills of mathematical transformations, construction of algorithms, programming, description of quantum systems; be fluent in commonly used terms of condensed matter theory: Fermi surface, exchange integral, band structure, effective mass, force matrix, etc.

The discipline "New Modeling methods in Condensed matter physics" refers to the list of disciplines of the free choice of a postgraduate student. It provides for the personal and professional development of a postgraduate student and is aimed at forming an effective researcher capable of using modern research methods, in particular methods for calculating the electronic and atomic structure of materials. The course deals with modern methods for calculating the electronic and atomic structure of materials and software packages. The system of knowledge obtained during the study of the discipline "New Modeling methods in Condensed matter physics" is necessary for free acquaintance with the scientific literature, the use of modern software packages for calculating the electronic and atomic structure of materials, for conducting scientific research in the field of "condensed matter physics".

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://en.wikipedia.org/wiki/Quantum_chemistry_computer_programs 6. https://www.abinit.org/

The total amount of 120 hours, including: lectures - 18 hours; practical classes - 4 hours; consultations - 2 hours; independent work - 96 hours.

Semester assessment: (max / min) 1. Modular test:30 points / 15 points 2. Defense of reports of practical work :15 points / 7 points 3. Defense of library research paper: 15 points / 7 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 30 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