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Nonlocal correlation in density functional theory
Název práce v češtině: Nelokální korelace v teorii funkcionálu hustoty
Název v anglickém jazyce: Nonlocal correlation in density functional theory
Klíčová slova anglicky: vdW density functionals, nonlocal correlation, dispersion corrections
Akademický rok vypsání: 2011/2012
Typ práce: diplomová práce
Jazyk práce: angličtina
Ústav: Katedra fyzikální a makromol. chemie (31-260)
Vedoucí / školitel: RNDr. Ota Bludský, CSc.
Řešitel: skrytý - zadáno vedoucím/školitelem
Datum přihlášení: 30.11.2011
Datum zadání: 30.11.2011
Datum odevzdání elektronické podoby:20.05.2013
Datum odevzdání tištěné podoby:20.05.2013
Datum proběhlé obhajoby: 28.05.2013
Oponenti: doc. RNDr. Jiří Fišer, CSc.
 
 
 
Konzultanti: prof. RNDr. Petr Nachtigall, Ph.D.
Předběžná náplň práce v anglickém jazyce
Non-covalent interactions play a major role in many important physical, chemical, and biological processes that include, for instance, inter-molecular interactions between biomolecules, adsorption and separation, self-assembly in supra-molecular chemistry, and catalytic activity. To gain a deeper understanding of such processes at the atomistic level it is often necessary to investigate these systems theoretically. Due to the complex character of relevant systems, realistic models include hundreds of atoms and, thus, the computational investigation must rely on rather approximate methods. An accurate description of these systems still represents a major challenge for theoretical chemists.
Methods based on density functionals (density functional theory, DFT) are currently among the most popular approaches for computational treatment of large systems. Unfortunately, the non-covalent interactions cannot be reliably calculated within the DFT framework due to the fact that current density functionals (LDA and GGA) do not account for dispersion (non-local) contributions. Many attempts have been made to overcome this deficiency of DFT in the past decade; computationally affordable and reliable solution has to be found yet. The development and testing of such methodology (affordable and reliable) is the main goal of this work.
 
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