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Last update: RNDr. Vojtěch Kapsa, CSc. (26.04.2018)
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Last update: RNDr. Vojtěch Kapsa, CSc. (26.04.2018)
The lectures aim at introducing the theoretical grounds and basic concepts behind development and application of advanced quantum chemistry methods to molecules and extended systems. |
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Last update: Mgr. Jiří Klimeš, Ph.D. (26.04.2018)
The exam is oral. Questions will be from the material presented during the lectures. |
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Last update: RNDr. Vojtěch Kapsa, CSc. (26.04.2018)
Gordon M. S. (Ed.): Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, John Wiley & Sons Ltd. 2017.
Hättig C., Klopper W., Köhn A., Tew D. P.: Chem. Rev. 112(1), 4-74 (2012).
Parr R.G., Yang W.: Density-Functional Theory of Atoms and Molecules, Oxford University Press 1989.
Shavitt I. and Bartlett R. J.: Many-Body methods in Chemistry and Physics, Cambridge University Press 2009.
Stone A.: The Theory of Intermolecular Forces, Oxford University Press 2013.
Szabo A., Ostlund N.S.: Modern Quantum Chemistry, McGraw-Hill 1989. |
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Last update: RNDr. Vojtěch Kapsa, CSc. (26.04.2018)
lecture |
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Last update: RNDr. Vojtěch Kapsa, CSc. (26.04.2018)
1. Introduction: open and periodic boundary conditions, reciprocal space, Brillouin zone, symmetry; basis sets -- gaussian, plane waves, grids; total energy methods, exchange-correlation hole.
2. Mean field methods: Hartree-Fock, integrals, convergence and corrections.
3. Correlated methods: perturbation theory and diagrams; other approaches; cusp and methods for treating it; integrals, convergence and corrections; canonical expressions for the correlation energy and reformulations using e.g. Laplace transform.
4. Locality of correlations: density matrix; localisation of states and projection on local basis; embedding; asymptotic convergence of long range correlations. |