470-8748/02 – Quantum chemistry (KVCH)
| Gurantor department | Department of Applied Mathematics | 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 | English |
| Year of introduction | 2022/2023 | Year of cancellation | |
| Intended for the faculties | FMT | Intended for study types | Follow-up Master |
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:
Recommended literature:
Additional study materials
Way of continuous check of knowledge in the course of semester
Assigned tasks solutions and their 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:
Summary of basics of quantum theory
Angular momentum, spin
Hydrogen atom
Many particle systems
Approximate methods in quantum theory I - variational method
Approximate methods in quantum theory II - perturbation method
Helium atom
Born-Oppenheimer approximation, potential energy surface
Hartree-Fock method
LCAO methods, Roothaan equations
Methods for correlation energy calculations
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction