470-6404/01 – Introduction to Quantum Chemistry with Applications (ZKCHEM)

Gurantor departmentDepartment of Applied MathematicsCredits10
Subject guarantorprof. RNDr. René Kalus, Ph.D.Subject version guarantorprof. RNDr. René Kalus, Ph.D.
Study levelpostgraduateRequirementChoice-compulsory
YearSemesterwinter + summer
Study languageCzech
Year of introduction2012/2013Year of cancellation
Intended for the facultiesUSP, FEIIntended for study typesDoctoral
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 Examination 28+0
Part-time Examination 28+0

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:

1. quantum theory of many-particle systems 2. approximate methods 3. Hartree-Fock methods 4. MO-LCAO methods, atomic basis sets 5. correlation energy and post-HF methods 6. DFT methods 7. selected applications (single-energy calculations, CBS extrapolations, superposition error, structure optimizations, molecular vibrations, reaction paths, thermochemistry)

Conditions for subject completion

Part-time form (validity from: 2013/2014 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Examination Examination  
Mandatory attendence parzicipation:

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2022/2023 (P0541D170005) Computational and Applied Mathematics K Czech Ostrava Choice-compulsory type B study plan
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2019/2020 (P2658) Computational Sciences (2612V078) Computational Sciences P Czech Ostrava Choice-compulsory study plan
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2012/2013 (P3942) Nanotechnology (3942V001) Nanotechnology P Czech Ostrava Choice-compulsory study plan
2012/2013 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan

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