Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals

Yutaka Imamura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

31 被引用数 (Scopus)

抄録

We propose and assess an exchange-correlation functional, BmLBLYP, in order to describe both core and valence excited states with high accuracy in the time-dependent density functional theory (TDDFT) calculations. The BmLBLYP functional is designed to adopt the modified van Leeuwen-Baerends (mLB) and the Becke 88 (B88) exchange functionals, combined with the Lee-Yang-Parr (LYP) correlation functional. The combination of BmLBLYP is based on the analysis that the LB94 functional behaves better for the core excitations than the B88 functional, while the opposite is true for the valence excitations. Numerical assessment confirms the high accuracy and wide applicability of the BmLBLYP functional.

本文言語English
ページ(範囲)297-303
ページ数7
ジャーナルChemical Physics Letters
419
1-3
DOI
出版ステータスPublished - 2006 2 15

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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