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Last update: Christopher James Heard, Ph.D. (24.10.2019)
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Last update: Christopher James Heard, Ph.D. (24.10.2019)
A. Szabo, S. Ostlund: Modern Quantum Chemistry. McGraw-Hill, 1989. W. Koch, M. Holthausen: A Chemist's Guide to Densitry Functional Theory, Wiley / VCH 2001. I.N. Levine: Quantum Chemsitry, Pearson, 2014. Jensen: Computational Chemistry, Wiley, 3rd Edition, 2017.
(Advanced) L. Piela: Ideas of Quantum Chemistry, Elsevier, 2013. |
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Last update: doc. RNDr. Lukáš Grajciar, Ph.D. (15.10.2020)
The exam can be taken by a student who will present processed examples from exercises. The exam consists of a written part and an oral part in the extent of the subject matter (see syllabus). In the eventuality of continuing Covid-19 restrictions, the exam will be taken orally online. Distance learning is provided through the Zoom application, lectures with presentations are pre-recorded with links provided via email. Online consultations are also provided via the Zoom application, where the material from the lectures is discussed. |
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Last update: Christopher James Heard, Ph.D. (24.10.2019)
Adiabatic and Born-Oppenheimer approximation. Variational method. Stationary perturbation theory. Hellmann-Feynman theorem. Moment of momentum. Spin custom functions.
Hartree-Fock method. Model of independent particles. Slater-Condon rules. Hartree-Fock-Roothaan equations. Population analysis. Atomic orbital bases.
Correlation energy. Configuration interactions. Moeller-Plesset perturbation theory. Coupled clusters. Multireference methods.
Density functional theory. Hohenberg-Kohn theorems. Kohn-Sham equations. Exchange and correlation functionals.
Pseudopotentials. Relativistic effects. Periodic models.
Stationary points on the potential energy hyperlinks.
Semiempirical methods and intermolecular potentials.
Calculations of physical and chemical properties. |
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Last update: Christopher James Heard, Ph.D. (24.10.2019)
Students must have at least basic knowledge of working in the LINUX operating system. |