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Quantum chemistry

Type of study Follow-up Master
Language of instruction English
Code 470-8748/02
Abbreviation KVCH
Course title Quantum chemistry
Credits 4
Coordinating department Department of Applied Mathematics
Course coordinator prof. RNDr. René Kalus, Ph.D.

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

E-learning

Consultation through MS Teams.

Literature

1. Atkins, P., Friedman, R., Molecular Quantum Mechanics, Oxford University Press, Oxford 2005, ISBN 0-19-927498-3 .

Advised literature

1. Pilar, F. L., Elementary Quantum Chemistry, McGraw-Hill, New York 1990, ISBN 978-007-050-093-8 
2. Fong, P. Elementary Quantum Mechanics, World Scientific, Singapore 2005, ISBN: 978-981-256-292-0 
3. online manuals for selected quantum chemistry packages.


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