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Computation 2016, 4(4), 45; doi:10.3390/computation4040045

Special Issue “50th Anniversary of the Kohn–Sham Theory—Advances in Density Functional Theory”

1
Department of Theoretical Physics, University of Debrecen, H-4002 Debrecen, Hungary
2
Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna, Austria
*
Author to whom correspondence should be addressed.
Academic Editor: Dennis Salahub
Received: 15 November 2016 / Revised: 17 November 2016 / Accepted: 17 November 2016 / Published: 22 November 2016
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Abstract

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue. View Full-Text
Keywords: density functional theory (DFT); hybrid functionals; self-interaction; dynamical mean field theory (DMFT); Hubbard model; Mott insulator; Pauli exclusion principle; Monte Carlo; v-representability; nuclear cusp; warm-correlated matter; excited states; Koopmans’ theorem; ionization potential (IP); electron affinity (EA); energy loss functions (ELF); chemical shifts; clusters; ionic liquids; reactions; electron transfer; benchmark; informatics density functional theory (DFT); hybrid functionals; self-interaction; dynamical mean field theory (DMFT); Hubbard model; Mott insulator; Pauli exclusion principle; Monte Carlo; v-representability; nuclear cusp; warm-correlated matter; excited states; Koopmans’ theorem; ionization potential (IP); electron affinity (EA); energy loss functions (ELF); chemical shifts; clusters; ionic liquids; reactions; electron transfer; benchmark; informatics
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Nagy, Á.; Schwarz, K. Special Issue “50th Anniversary of the Kohn–Sham Theory—Advances in Density Functional Theory”. Computation 2016, 4, 45.

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