Description of Core-Ionized and Core-Excited States by Density Functional Theory and Time-Dependent Density Functional Theory

Yutaka Imamura, Hiromi Nakai*

*この研究の対応する著者

研究成果: Chapter

1 被引用数 (Scopus)

抄録

This chapter discusses descriptions of core-ionized and core-excited states by density functional theory (DFT) and by time-dependent density functional theory (TDDFT). The core orbitals are analyzed by evaluating core-excitation energies computed by DFT and TDDFT; their orbital energies are found to contain significantly larger self-interaction errors in comparison with those of valence orbitals. The analysis justifies the inclusion of Hartree-Fock exchange (HFx), capable of reducing self-interactions, and motivates construction of hybrid functional with appropriate HFx portions for core and valence orbitals. The determination of the HFx portions based on a first-principle approach is also explored and numerically assessed.

本文言語English
ホスト出版物のタイトルProgress in Theoretical Chemistry and Physics
出版社Springer Nature
ページ275-308
ページ数34
DOI
出版ステータスPublished - 2012

出版物シリーズ

名前Progress in Theoretical Chemistry and Physics
26
ISSN(印刷版)1567-7354
ISSN(電子版)2215-0129

ASJC Scopus subject areas

  • 化学 (全般)
  • 物理学および天文学(全般)
  • 生化学、遺伝学、分子生物学(その他)

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