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

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)245-251
ページ数7
ジャーナルInternational Journal of Quantum Chemistry
113
3
DOI
出版ステータスPublished - 2013 2 5

ASJC Scopus subject areas

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

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