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*

*この研究の対応する著者

研究成果: Article査読

8 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)37-43
ページ数7
ジャーナルChemical Physics Letters
680
DOI
出版ステータスPublished - 2017

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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