Ab Initio Methods and Density Functional Theory II - NBCX122
Title: Ab-initio metody a teorie hustotního funkcionálu II
Guaranteed by: Student Affairs Department (32-STUD)
Faculty: Faculty of Mathematics and Physics
Actual: from 2022
Semester: summer
E-Credits: 5
Hours per week, examination: summer s.:2/1, C+Ex [HT]
Capacity: unlimited
Min. number of students: unlimited
4EU+: no
Virtual mobility / capacity: no
State of the course: cancelled
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Is provided by: NBCM122
Guarantor: prof. RNDr. Ing. Jaroslav Burda, DrSc.
Class: Fyzika
Classification: Physics > Biophysics and Chemical Physics
Pre-requisite : {NXXX002, NXXX004}
Incompatibility : NBCM122
Interchangeability : NBCM122
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Annotation -
From SCF approximation to higly sofisticated methods for calculating the correlation energy. Applications in chemistry and biochemistry.
Last update: G_F (06.04.2004)
Course completion requirements -

Credit is awarded if the following conditions are met:

1. Active participation in at least 70% of exercises.

2. Elaboration of all homework.

Credit is a NECESSARY CONDITION for participation in the exam.

Last update: Procházka Marek, prof. RNDr., Ph.D. (14.05.2020)
Literature - Czech

Zahradník R., Polák R. Základy kvantové chemie, SNTL Praha 19

Čárský P., Urban M. Ab initio výpočty v chemii, SNTL Praha 1985

Fišer J. Úvod do kvantové chemie, Academia Praha1983

Fišer J. Úvod do molekulové symetrie (Aplikace teorie grup v chemii), SNTL Praha 1980

Hobza P., Zahradník R. Mezimolekulové komplexy, Academia Praha 1988

Dyall K.G. Introduction to Relativistic Quantum Chemistry, A Course for Graduate Students, Odense University, 1995

Szabo A., Ostlund N.S. Modern Quantum Chemistry, McGraw-Hill 1989

Daudel R., Leroy G., Peers D., Sana M. Quantum Chemistry, John Wiley & Sons1983.

Roos B. Lecture Notes in Quantum Chemistry, European Summer School in Quantum Chemistry, Springer-Verlag 1992

Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules, Oxford University Press 1989.

Last update: Burda Tomáš, RNDr., Ph.D. (30.04.2005)
Requirements to the exam -

The exam is written and oral. The requirements correspond to the syllabus of the subject to the extent that was presented at the lecture.

Credit is a NECESSARY CONDITION for participation in the exam.

Last update: Procházka Marek, prof. RNDr., Ph.D. (14.05.2020)
Syllabus -

From SCF approximation to higly sofisticated methods for calculating the correlation energy. Applications in chemistry and biochemistry.

Last update: G_F (06.04.2004)