470-6404/02 – Introduction to Quantum Chemistry with Applications (ZKCHEM)
| Gurantor department | Department of Applied Mathematics | 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 |
| Year | | Semester | winter + summer |
| | Study language | English |
| Year of introduction | 2015/2016 | Year of cancellation | |
| Intended for the faculties | FEI, USP | Intended for study types | Doctoral |
Subject aims expressed by acquired skills and competences
Understand the structure and methodology of quantum chemistry, master basic as well as selected advanced methods of quantum chemistry on application level, be able to solve simple problems of molecular physics and nanophysics via quantum chemistry methods.
Teaching methods
Lectures
Individual consultations
Project work
Summary
Basic concepts and methods of quantum chemistry, selected applications using quantum chemistry software packages. The emphasis will be placed, in line with the focus of the particular thesis, either on methods or their numerical applications.
Compulsory literature:
[1] F. L. Pilar, Elementary Quantum Chemistry, 2nd Ed., McGraw Hill, New York 1990.
Recommended literature:
[2] P. Fong, Elelmentary Quantum Mechanics, World Scientific Publishing Company, 2005.
[3] J. B. Foresman, A E. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 2000.
[4] Ed. J. Grotendorst, Modern Methods and Algorithms of Quantum Chemistry, vol. 3, Juelich: NIC Series 2000 (http://www2.fz-juelich.de/nic-series/Volume1/Volume1.html).
[5] manuály vybraných kvantově-chemických balíků
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 a project as assigned at the beginning of the semester.
Prerequisities
Subject has no prerequisities.
Co-requisities
Subject has no co-requisities.
Subject syllabus:
Quantum theory of many-particle systems
Approximate methods
Hartree-Fock methods
MO-LCAO methods, atomic basis sets
Correlation energy and post-HF methods
DFT methods
Selected applications
- single-energy calculations
- CBS extrapolations
- superposition error
- structure optimizations
- molecular rotations and vibrations
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
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