Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach

Masahiko Nakano, Junji Seino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

5 被引用数 (Scopus)

抄録

An open-shell Hartree–Fock (HF) theory for spin-dependent, two-component relativistic calculations, termed the Kramers-unrestricted HF (KUHF) method, is developed. The present KUHF method, which is formulated as a relativistic counterpart of nonrelativistic UHF, is based on quaternion algebra and partly uses time-reversal symmetry. The fundamental characteristics of KUHF are discussed in this study. From numerical assessments, it was revealed that KUHF gives a corresponding solution to nonrelativistic UHF; furthermore, KUHF properly describes spin-orbit interactions. In addition, KUHF can improve the self-consistent field convergence behavior in spin-dependent calculations, for example, for f-block elements.

本文言語English
論文番号e25356
ジャーナルInternational Journal of Quantum Chemistry
117
10
DOI
出版ステータスPublished - 2017 5 15

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

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