Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

Yutaka Imamura, Rie Kobayashi, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

24 被引用数 (Scopus)

抄録

We have previously proposed the linearity condition for orbital energies (LCOE) in density functional theory for constructing orbital-specific exchange-correlation (XC) functionals and reported promising results in the case of range-separated functionals [24]. This Letter applies the LCOE to global hybrid functionals of which the OS Hartree-Fock exchange portions are determined by the LCOE. The numerical assessment demonstrates accurate descriptions of core and valence orbital energies for all global hybrid functionals. Thus, the LCOE is generally an effective and essential condition for constructing XC functionals.

本文言語English
ページ(範囲)130-135
ページ数6
ジャーナルChemical Physics Letters
513
1-3
DOI
出版ステータスPublished - 2011 9 6

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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