Nonlocal correlation in density functional theory

• Thesis title in Czech: Nelokální korelace v teorii funkcionálu hustoty
• Thesis title in English: Nonlocal correlation in density functional theory
• English key words: vdW density functionals, nonlocal correlation, dispersion corrections
• Academic year of topic announcement: 2011/2012
• Thesis type: diploma thesis
• Thesis language: angličtina
• Department: Department of Physical and Macromolecular Chemistry (31-260)
• Supervisor: RNDr. Ota Bludský, CSc.
• Author: hidden - assigned by the advisor
• Date of registration: 30.11.2011
• Date of assignment: 30.11.2011
• Date of electronic submission: 20.05.2013
• Date of proceeded defence: 28.05.2013
• Opponents: doc. RNDr. Jiří Fišer, CSc.
• Advisors: prof. RNDr. Petr Nachtigall, Ph.D.

Preliminary scope of work in English

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.