Analysis of self-interaction correction for describing core excited states

Yutaka Imamura, Hiromi Nakai

研究成果: Article

32 引用 (Scopus)

抜粋

Core-excitation energies are calculated by the self-interaction-corrected time-dependent density functional theory (SIC-TDDFT) and SIC-delta-self- consistent field (SIC-ΔSCF) methods. For carbon monoxide, SIC-TDDFT severely overestimates core-excitation energies, while the SIC-ΔSCF method using Kohn-Sham density functional theory (KS-DFT) slightly overestimates. These behaviors are attributed to the fact that the self-interaction errors in the total and orbital energies considerably differ. We evaluate the difference of the self-interaction errors for the Slater exchange functional.

元の言語English
ページ(範囲)23-29
ページ数7
ジャーナルInternational Journal of Quantum Chemistry
107
発行部数1
DOI
出版物ステータスPublished - 2007 1 1

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

フィンガープリント Analysis of self-interaction correction for describing core excited states' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用