Toward the description of van der Waals interactions within density functional theory

M. Lein, J. F. Dobson, E. K.U. Gross*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

111 Scopus citations

Abstract

On the basis of the adiabatic connection formula we propose several approximations for the total correlation energy functional, which, in the limit of two separated neutral subsystems, correctly reproduce the van der Waals R-6 behavior. We have calculated the corresponding van der Waals coefficients as well as total correlation energies, thus demonstrating the feasibility of a "seamless" functional.

Original languageAmerican English
Pages (from-to)12-22
Number of pages11
JournalJournal of Computational Chemistry
Volume20
Issue number1
DOIs
StatePublished - 15 Jan 1999
Externally publishedYes

Keywords

  • Adiabatic connection
  • Correlation energy
  • Density functional theory
  • Dynamical response
  • Van der Waals interaction

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