Analysis of self-interaction correction for describing core excited states

Yutaka Imamura, Hiromi Nakai

Research output: Contribution to journalArticle

31 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)23-29
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number1
DOIs
Publication statusPublished - 2007 Jan 1

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Keywords

  • Core excitation
  • Self-interaction
  • TDDFT
  • ΔSCF

ASJC Scopus subject areas

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

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