Time-dependent density-functional theory based on optimized effective potentials for van der Waals forces

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Abstract

A time-dependent density-functional theory (DFT) based on optimized effective potentials for Van Der Waals forces, was analyzed. This DFT uses a converging series of orbital-dependent energy functionals with in the framework of the Kohn-Sham density functional theory. This scheme holds a great promise because it provides an accurate vdW decription from a lower order of correlation treatment than computing vdW forces directly. This scheme does not suffer from the basis-set-superposition error.

Original languageEnglish (US)
Article number026101
JournalJournal of Chemical Physics
Volume123
Issue number2
DOIs
StatePublished - 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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