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

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

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 DF...

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Bibliographic Details
Main Authors: Ágnes Nagy, Karlheinz Schwarz
Format: Article
Language:English
Published: MDPI AG 2016-11-01
Series:Computation
Subjects:
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
Online Access:http://www.mdpi.com/2079-3197/4/4/45

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http://www.mdpi.com/2079-3197/4/4/45

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