Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

This study explores the determination of the range-determining parameter in the orbital-specific (OS) range-separated hybrid functional by the linearity condition for orbital energies. The OS range-separated hybrid functionals with the optimized range-determining parameters exhibit a less fractional-occupation- number electron dependence for orbital energies and successfully estimate ionization potentials for valence as well as inner valence and core orbitals in the sense of Koopmans' theorem.

Original languageEnglish
Pages (from-to)245-251
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number3
DOIs
Publication statusPublished - 2013 Feb 5

Keywords

  • Hartree-Fock exchange
  • linearity condition for orbital energies
  • orbital-specific hybrid functional
  • range separation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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