Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Tomoko Akama, Yutaka Imamura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

13 被引用数 (Scopus)

抄録

The CVB3LYP functional, which has been developed for evaluating both, core and valence excitation energies with high accuracy, is applied to real-time time-dependent density functional theory (RT-TDDFT) calculations. The core excitation energies from the Is orbitais of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.

本文言語English
ページ(範囲)407-409
ページ数3
ジャーナルChemistry Letters
39
4
DOI
出版ステータスPublished - 2010 4 19

ASJC Scopus subject areas

  • 化学 (全般)

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