The vdW-DF Family of Nonlocal Exchange-Correlation Functionals

Elsebeth Schröder, Valentino R. Cooper, Kristian Berland, Bengt I. Lundqvist, Per Hyldgaard, Timo Thonhauser

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

18 Scopus citations

Abstract

Van der Waals interactions are a phenomenon where charge fluctuations in one part of a system correlate with fluctuations in another, resulting in an attractive force. Such interactions are thus a truly nonlocal correlation effect. While the full-albeit unknown-density functional does include these interactions, standard local and semilocal density functionals cannot account for these nonlocal effects by construction and yield qualitatively erroneous predictions. The simplest expression of a nonlocal functional of the density ρ(r) takes the form, but it was not until the end of the last century that the means to find a physically motivated, general, and transferable kernel φ emerged. The present chapter discusses the work on this kernel φ leading to the development of the successful van der Waals density functional (vdW-DF) and its variants.

Original languageEnglish
Title of host publicationNon-Covalent Interactions in Quantum Chemistry and Physics
Subtitle of host publicationTheory and Applications
PublisherElsevier Inc.
Pages241-274
Number of pages34
ISBN (Electronic)9780128098363
ISBN (Print)9780128098356
DOIs
StatePublished - Jan 1 2017

Keywords

  • Adiabatic connection formula
  • Density functional theory
  • Many-body theory
  • Nonlocal exchange correlation
  • Plasmons
  • Van der Waals interactions
  • VdW-DF

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