Aug 17, 2019   7:52 p.m. Milica
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Course syllabus I-ESL - Electron structure of solids (FEEIT - SS 2018/2019)


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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Electrical Engineering and Information Technology
Course unit code: I-ESL
Course unit title: Electron structure of solids
Mode of delivery, planned learning activities and teaching methods:
lecture2 hours weekly (on-site method)
seminar2 hours weekly (on-site method)

 
Credits allocated: 6
 
Recommended semester/trimester: Nuclear and Physical Engineering - master (semi-compulsory), 2. semester
Level of study: 2.
Prerequisites for registration: none
 
Assesment methods:
Students can get up to 30 points for worked out problems from the problem classes during the semester. The rest of the points is given according the the results of the exam.
 
Learning outcomes of the course unit:
The aim of the course is to introduce the basic approaches of the computational electronic structure theory of atoms, molecules and solids, and use them for obtaining experimentally accessible properties of matter, such as their optical spectra or their mechanical stability.
The main tool is the density functional theory and also the Hartree-Fock approximation, and their
implementation in finite basis sets. The students will also gain practical experience with numerical computations during the problem classes. The students will gain a concrete idea about the precision and numerical demands for these methods when applied to scientific and technological tasks.
 
Course contents:
Hydrogen atom
Eigenfunctions of the angular momentum operator, spherical eigenfunctions
Variational method for Schoedinger equation
Expansion of wavefunction into finite basis set, H2+ molecule
Spin and the symmetry of many-electron wavefunction.
Hartree-Fock method
Koopmans theorem, ionization potential, dissociation energy
Homogeneous noninteracting gas of electrons
Exchange and Coulomb correlation in homogeneous gas of electrons.
The basic theorems of the density-functional theory
Thomas-Fermi model and screening
Kohn-Sham system of electrons, LDA and GGA approximations
 
Recommended or required reading:
Basic:
PIŠÚT, J. -- GOMOLČÁK, L. -- ČERNÝ, V. Úvod do kvantovej mechaniky. Bratislava : Alfa, 1983. 551 p.
URBAN, M. -- ČÁRSKY, P. Ab initio výpočty v chemii. Praha : SNTL, 1985. 279 p.
FIOLHAIS, C. -- NOGUEIRA, F. -- MARQUES, M A. A Primer in Density Functional Theory. Berlin : Springer Verlag, 2003. 256 p. ISBN 3-540-03083-2.

 
Language of instruction: slovak or english
 
Notes:
 
Courses evaluation:
Assessed students in total: 1

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Name of lecturer(s): doc. Ing. Peter Bokes, PhD. (person responsible for course) - slovak, english
Mgr. Martin Konôpka, PhD. (examiner, instructor, lecturer) - slovak
 
Last modification: 18. 4. 2018
Supervisor: doc. Ing. Peter Bokes, PhD. and programme supervisor


Last modification made by RNDr. Marian Puškár on 04/18/2018.

Type of output: