Special issue "50th anniversary of the Kohn-Sham theory-advances in density functional theory"

Agnes Nagy, Karlheinz Schwarz

Research output: Contribution to journalEditorial

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.

Original languageEnglish
Article number45
JournalComputation
Volume4
Issue number4
DOIs
Publication statusPublished - 2016

Keywords

  • Benchmark
  • Chemical shifts; clusters
  • Density functional theory (DFT)
  • Dynamical mean field theory (DMFT)
  • Electron affinity (EA)
  • Electron transfer
  • Energy loss functions (ELF)
  • Excited states
  • Hubbard model
  • Hybrid functionals
  • Informatics
  • Ionic liquids
  • Ionization potential (IP)
  • Koopmans' theorem
  • Monte Carlo
  • Mott insulator
  • Nuclear cusp
  • Pauli exclusion principle
  • Reactions
  • Self-interaction
  • V-representability
  • Warm-correlated matter

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)
  • Modelling and Simulation
  • Applied Mathematics

Fingerprint Dive into the research topics of 'Special issue "50th anniversary of the Kohn-Sham theory-advances in density functional theory"'. Together they form a unique fingerprint.

  • Cite this