9600-0014/01 – Computational Quantum Chemistry (VKVCH)
| Gurantor department | IT4Innovations | Credits | 10 |
| Subject guarantor | prof. RNDr. René Kalus, Ph.D. | Subject version guarantor | prof. RNDr. René Kalus, Ph.D. |
| Study level | postgraduate | Requirement | Choice-compulsory type B |
| Year | | Semester | winter + summer |
| | Study language | Czech |
| Year of introduction | 2019/2020 | Year of cancellation | |
| Intended for the faculties | FEI | Intended for study types | Doctoral |
Subject aims expressed by acquired skills and competences
Understand theoretical grounds of quantum chemistry and master the methods of quantum chemistry on application and computational level, gain a basic overview of available computer implementations of quantum chemical methods, be able to basic taska of quantum chemistry using selected quantum chemical codes. Upon having passed the course, the student will be able to further develop his knowledge via self-studies.
Teaching methods
Lectures
Individual consultations
Tutorials
Project work
Summary
Within the course, the student will learn basics of quantum chemistry and its applications in molecular physics. Emphasis will be placed both on the understanding of basic principles as well as the use of quantum chemical methods in calculations. The student will also gain a basic overview of available quantum chemical implementations.
Compulsory literature:
Recommended literature:
Way of continuous check of knowledge in the course of semester
Project elaboration and its presentation and defence, oral exam.
E-learning
Other requirements
Elaboration of an individual computational project and defense.
Prerequisities
Subject has no prerequisities.
Co-requisities
Subject has no co-requisities.
Subject syllabus:
Basic concepts and methods of quantum chemistry, selected applications using quantum chemistry software packages (Molpro, NWChem, Gaussian):
- basics of quantum theory (state, wave function, operators, Schrödinger equation)
- angular momentum and spin
- many-particle systems, identical particles
- approximate methods
- symmetry, groups of symmetry and their representations
- Hartree-Fock methods
- MO-LCAO methods, atomic basis sets
- correlation energy and post-HF methods
- DFT methods
- multiconfiguration and multireference methods
- applications (single-energy calculations, CBS extrapolations, superposition error, structure optimizations, molecular vibrations, excited states)
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
Předmět neobsahuje žádné hodnocení.