470-8748/02 – Quantum chemistry (KVCH)

Gurantor departmentDepartment of Applied MathematicsCredits4
Subject guarantorprof. RNDr. René Kalus, Ph.D.Subject version guarantorprof. RNDr. René Kalus, Ph.D.
Study levelundergraduate or graduateRequirementCompulsory
Study languageEnglish
Year of introduction2022/2023Year of cancellation
Intended for the facultiesFMTIntended for study typesFollow-up Master
Instruction secured by
LoginNameTuitorTeacher giving lectures
KAL0063 prof. RNDr. René Kalus, 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



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. Atkins, P., Friedman, R., Molecular Quantum Mechanics, Oxford University Press, Oxford 2005, ISBN 0-19-927498-3.

Recommended literature:

1. Pilar, F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8 2. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0 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.


Other requirements

Basic knowledge of quantum theory at the bachelor level.


Subject has no prerequisities.


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: 2022/2023 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of pointsMax. počet pokusů
Credit and Examination Credit and Examination 100 (100) 51
        Credit Credit 40  10
        Examination Examination 60  20 3
Mandatory attendence participation: Solutions of assigned tasks and their presentation, oral exam.

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Conditions for subject completion and attendance at the exercises within ISP: completion of all mandatory tasks within individually agreed deadlines

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Occurrence in study plans

Academic yearProgrammeBranch/spec.Spec.ZaměřeníFormStudy language Tut. centreYearWSType of duty
2024/2025 (N0719A270003) Nanotechnology P English Ostrava 1 Compulsory study plan
2023/2024 (N0719A270003) Nanotechnology P English Ostrava 1 Compulsory study plan
2022/2023 (N0719A270003) Nanotechnology P English Ostrava 1 Compulsory study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner

Assessment of instruction

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