A critical note on density functional theory studies on rare-gas dimers

Tanja Van Mourik, Robert J. Gdanitz

Research output: Contribution to journalArticlepeer-review

210 Citations (Scopus)

Abstract

In recent literature, some authors claim to have successfully applied density functional theory (DFT) methods to the attractive interaction between rare-gas atoms. In this note, we make a critical survey of these works and come to the conclusion that, in contrast to the claims made, state-of-the-art DFT methods are incapable of accounting for dispersion effects in a quantitative way. (C) 2002 American Institute of Physics.

Original languageEnglish
Pages (from-to)9620-9623
Number of pages4
JournalJournal of Chemical Physics
Volume116
Issue number22
DOIs
Publication statusPublished - 8 Jun 2002

Keywords

  • VAN-DER-WAALS
  • GENERALIZED-GRADIENT APPROXIMATION
  • CORRELATED GAUSSIAN FUNCTIONS
  • POTENTIAL-ENERGY FUNCTIONS
  • AB-INITIO CALCULATIONS
  • HELIUM DIMER
  • VARIATIONAL CALCULATIONS
  • DIATOMIC-MOLECULES
  • GROUND-STATE
  • COUPLED-CLUSTER

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