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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. The lectures are suited for Master and PhD students.
Last update: Kapsa Vojtěch, RNDr., CSc. (26.04.2018)
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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. Last update: Kapsa Vojtěch, RNDr., CSc. (26.04.2018)
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The exam is oral. Questions will be from the material presented during the lectures. Last update: Klimeš Jiří, Mgr., Ph.D. (26.04.2018)
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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. Last update: Kapsa Vojtěch, RNDr., CSc. (26.04.2018)
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lecture Last update: Kapsa Vojtěch, RNDr., CSc. (26.04.2018)
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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. Last update: Kapsa Vojtěch, RNDr., CSc. (26.04.2018)
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