Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

Ayako Nakata, Yutaka Imamura, Takao Otsuka, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

61 被引用数 (Scopus)

抄録

A new hybrid functional for accurate descriptions of core and valence excitations, the core-valence Becke's three-parameter exchange (B3)+Lee-Yang-Paar (LYP) correlation functional (CV-B3LYP), is proposed. The construction of the new hybrid functional is based on the assessment that B3LYP performs well for properties concerning valence electrons and Becke's half-and-half exchange+LYP functional (BHHLYP), which includes 50% portion of Hartree-Fock exchange, performs well for core excitations. By using the appropriate portions of Hartree-Fock exchange for core and valence regions separately, CV-B3LYP overcomes the disadvantages of BHHLYP and B3LYP, which give inferior descriptions of valence and core excitations, respectively. Density functional theory (DFT) calculations with the CV-B3LYP functional reproduce core- and valence-orbital energies close to those of BHHLYP and B3LYP, respectively. Time-dependent DFT calculations with the CV-B3LYP functional yield both core- and valence-excitation energies with reasonable accuracy.

本文言語English
論文番号094105
ジャーナルJournal of Chemical Physics
124
9
DOI
出版ステータスPublished - 2006

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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