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

Yutaka Imamura, Hiromi Nakai*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

Abstract

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.

Original languageEnglish
Title of host publicationProgress in Theoretical Chemistry and Physics
PublisherSpringer Nature
Pages275-308
Number of pages34
DOIs
Publication statusPublished - 2012

Publication series

NameProgress in Theoretical Chemistry and Physics
Volume26
ISSN (Print)1567-7354
ISSN (Electronic)2215-0129

Keywords

  • Density Functional Theory
  • High Occupied Molecular Orbital
  • Local Density Approximation
  • Orbital Energy
  • Valence Orbital

ASJC Scopus subject areas

  • Chemistry(all)
  • Physics and Astronomy(all)
  • Biochemistry, Genetics and Molecular Biology (miscellaneous)

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