Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method

Takuro Oyama, Yasuhiro Ikabata, Junji Seino, Hiromi Nakai

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

This Letter proposes a density functional treatment based on the two-component relativistic scheme at the infinite-order Douglas-Kroll-Hess (IODKH) level. The exchange-correlation energy and potential are calculated using the electron density based on the picture-change corrected density operator transformed by the IODKH method. Numerical assessments indicated that the picture-change uncorrected density functional terms generate significant errors, on the order of hartree for heavy atoms. The present scheme was found to reproduce the energetics in the four-component treatment with high accuracy.

Original languageEnglish
Pages (from-to)37-43
Number of pages7
JournalChemical Physics Letters
Volume680
DOIs
Publication statusPublished - 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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