Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

Yutaka Imamura, Kensei Suzuki, Takeshi Iizuka, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

4 被引用数 (Scopus)

抄録

A new scheme is proposed for constructing an orbital-specific (OS) exchange-correlation functional that satisfies multiple linearity conditions for orbital energies (LCOEs). The Hartree-Fock exchange portions in the OS exchange-correlation functional, based on a multiply range-separated functional, are set so as to satisfy the multiple LCOEs. The current scheme has also been extended to calculations of core, valence, and Rydberg excitations. Numerical assessments on ionization potentials, electron affinities and excitation energies have confirmed accurate descriptions of core, valence, and Rydberg orbitals by the OS hybrid functional.

本文言語English
ページ(範囲)30-36
ページ数7
ジャーナルChemical Physics Letters
618
DOI
出版ステータスPublished - 2015 1 2

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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