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 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.