A dual-level approach to four-component relativistic density-functional theory

Wataru Mizukami, Takahito Nakajima, Kimihiko Hirao, Takeshi Yanai

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

An efficient approach to the fully relativistic density-functional theory (DFT) is proposed to accelerate Dirac-Kohn-Sham calculation that uses high-quality basis sets and hybrid exchange-correlation functional. The dual-level approach proposed by Nakajima and Hirao underlies the present method, estimating high-level four-component DFT energy perturbatively from reference density matrix, which is determined by a relatively inexpensive self-consistent calculation using low-quality basis sets and low-cost functional. A further approximation based on Infinite-Order Two-Component relativistic Hamiltonian is incorporated into the low-level treatment. Accuracy and efficiency were examined by benchmark calculation of spectroscopic values for MH, M2 (M = Cu, Ag, and Au), and AtH.

本文言語英語
ページ(範囲)177-181
ページ数5
ジャーナルChemical Physics Letters
508
1-3
DOI
出版ステータス出版済み - 5 18 2011

All Science Journal Classification (ASJC) codes

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

フィンガープリント 「A dual-level approach to four-component relativistic density-functional theory」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル