9600-0014/01 – Computational Quantum Chemistry (VKVCH)

Gurantor departmentIT4InnovationsCredits10
Subject guarantordoc. RNDr. René Kalus, Ph.D.Subject version guarantordoc. RNDr. René Kalus, Ph.D.
Study levelpostgraduateRequirementChoice-compulsory type B
YearSemesterwinter + summer
Study languageCzech
Year of introduction2019/2020Year of cancellation
Intended for the facultiesFEIIntended for study typesDoctoral
Instruction secured by
LoginNameTuitorTeacher giving lectures
KAL0063 doc. RNDr. René Kalus, Ph.D.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Examination 2+0
Combined Examination 10+5

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:

1. Pilar F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8. 2. 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)

Recommended literature:

1. online manuals to selected quantum chemical codes (following the individual project assignment) 2. Foresman, J.B., Frisch, A. Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh 1993, ISBN 0-9636769-3-8 3. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0

Way of continuous check of knowledge in the course of semester

Project elaboration and its presentation and defence, oral exam.

E-learning

Další požadavky na studenta

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

Full-time form (validity from: 2019/2020 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Examination Examination  
Mandatory attendence parzicipation:

Show history

Occurrence in study plans

Academic yearProgrammeField of studySpec.ZaměřeníFormStudy language Tut. centreYearWSType of duty
2019/2020 (P0613D140020) Computational Science P Czech Ostrava Choice-compulsory type B study plan
2019/2020 (P0613D140020) Computational Science K Czech Ostrava Choice-compulsory type B study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner