Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

Kari André Kelkkanen, Bengt Lundqvist, Jens Kehlet Nørskov

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Abstract

A recent extensive study has investigated how various exchange-correlation (XC) functionals treat hydrogen bonds in water hexamers and has shown traditional generalized gradient approximation and hybrid functionals used in density-functional (DF) theory to give the wrong dissociation-energy trend of low-lying isomers and van der Waals (vdW) dispersion forces to give key contributions to the dissociation energy. The question raised whether functionals that incorporate vdW forces implicitly into the XC functional predict the correct lowest-energy structure for the water hexamer and yield accurate total dissociation energy is here answered affirmatively for the vdW-DF [M. Dion , Phys. Rev. Lett.92, 246401 (2004)].
Original languageEnglish
JournalJournal of Chemical Physics
Volume131
Issue number4
Pages (from-to)046102
ISSN0021-9606
DOIs
Publication statusPublished - 2009

Bibliographical note

Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • water
  • dissociation energies
  • perturbation theory
  • Monte Carlo methods
  • density functional theory
  • coupled cluster calculations
  • van der Waals forces
  • hydrogen bonds

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