9600-0013/01 – Quantum Chemistry (KVCH)

Gurantor department	IT4Innovations	Credits	4
Subject guarantor	prof. RNDr. René Kalus, Ph.D.	Subject version guarantor	prof. RNDr. René Kalus, Ph.D.
Study level	undergraduate or graduate	Requirement	Compulsory
Year	1	Semester	summer
		Study language	Czech
Year of introduction	2019/2020	Year of cancellation	2021/2022
Intended for the faculties	FMT	Intended for study types	Follow-up Master

Instruction secured by
Login	Name	Tuitor	Teacher giving lectures
KAL0063	prof. RNDr. René Kalus, Ph.D.
VIT0060	Mgr. Aleš Vítek, Ph.D.

Extent of instruction for forms of study
Form of study	Way of compl.	Extent
Full-time	Credit and Examination	2+1
Part-time	Credit and Examination	10+5

Subject aims expressed by acquired skills and competences

Upon the successful completion of the course, students will be able to: - actively use basic concepts in the field of quantum chemistry calculations, - perform basic calculations using selected quantum chemistry codes, - independently extend the acquired knowledge in the field of study.

Teaching methods

Lectures
Tutorials

Summary

Within the course, students will learn basics of quantum chemistry and the use of quantum chemical methods in modelings of intra- and intermolecular interactions. In addition, they will acquire basic experience with available quantum chemistry codes.

Compulsory literature:

1. Pilar, F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8 2. Atkins, P., Friedman, R., Molecular Quantum Mechanics, Oxford University Press, Oxford 2005, ISBN 0-19-927498-3.

Recommended literature:

1. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0 2. Foresman, J.B., Frisch, A. Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 1993, ISBN 0-9636769-3-8, 3. online manuals for selected quantum chemistry packages.

Way of continuous check of knowledge in the course of semester

Project elaboration and its presentation, oral exam.

E-learning

Other requirements

Basic knowledge of quantum theory at the bachelor level.

Prerequisities

Subject has no prerequisities.

Co-requisities

Subject has no co-requisities.

Subject syllabus:

1. Summary of basics of quantum theory, wave functions, operators, Schrödinger equation 2. Angular momentum, spin 3. Hydrogen atom 4. Many particle systems 5. Approximate methods in quantum theory - variational method 6. Approximate methods in quantum theory - perturbation method 7. Helium atom 8. Born-Oppenheimer approximation, potential energy surface 9. Hartree-Fock method 10. Hydrogen molecule 11. VB and LCAO methods, atomic orbitals basis sets 12. Roothaan equations 13. Correlation energy 14. Density functional theory method

Conditions for subject completion

Full-time form (validity from: 2019/2020 Winter semester, validity until: 2021/2022 Summer semester)

Task name	Type of task	Max. number of points (act. for subtasks)	Min. number of points	Max. počet pokusů
Credit and Examination	Credit and Examination	100 (100)	51
Credit	Credit
Examination	Examination	100	51	3

Valid from	Valid until	Mandatory attendence participation
Apr 16, 2019 11:54:22 AM	Mar 15, 2022 9:08:01 AM	Project elaboration and its presentation, oral exam.

Mandatory attendence participation: Solutions of assigned problems and their presentation, oral exam.

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Conditions for subject completion and attendance at the exercises within ISP:

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Occurrence in study plans

Academic year	Programme	Form	Study language	Tut. centre	Year	Type of duty
2021/2022	(N0719A270002) Nanotechnology	P	Czech	Ostrava	1	Compulsory	study plan
2020/2021	(N0719A270002) Nanotechnology	P	Czech	Ostrava	1	Compulsory	study plan
2019/2020	(N0719A270002) Nanotechnology	P	Czech	Ostrava	1	Compulsory	study plan

Occurrence in special blocks

Block name	Academic year	Form of study	Study language	Year	W	S	Type of block	Block owner

Assessment of instruction

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