9600-0013/01 – Quantum Chemistry (KVCH)

Gurantor departmentIT4InnovationsCredits4
Subject guarantorprof. RNDr. René Kalus, Ph.D.Subject version guarantorprof. RNDr. René Kalus, Ph.D.
Study levelundergraduate or graduateRequirementCompulsory
Year1Semestersummer
Study languageCzech
Year of introduction2019/2020Year of cancellation
Intended for the facultiesFMTIntended for study typesFollow-up Master
Instruction secured by
LoginNameTuitorTeacher giving lectures
KAL0063 prof. RNDr. René Kalus, Ph.D.
VIT0060 Mgr. Aleš Vítek, Ph.D.
Extent of instruction for forms of study
Form of studyWay 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)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Credit and Examination Credit and Examination 100 (100) 51
        Credit Credit  
        Examination Examination 100  51
Mandatory attendence parzicipation: Project elaboration and its presentation, oral exam.

Show history

Occurrence in study plans

Academic yearProgrammeField of studySpec.ZaměřeníFormStudy language Tut. centreYearWSType 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 nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner