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

Masahiko Nakano, Ryota Nakamura, Junji Seino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

2 被引用数 (Scopus)

抄録

An open-shell Hartree–Fock (HF) theory for spin-dependent two-component relativistic calculations, termed the Kramers-restricted open-shell HF (KROHF) method, is developed. The present KROHF method is defined as a relativistic analogue of ROHF using time-reversal symmetry and quaternion algebra, based on the Kramers-unrestricted HF (KUHF) theory reported in our previous study (Int. J. Quantum Chem., doi:10.1002/qua.25356). As seen in the nonrelativistic ROHF theory, the ambiguity of the KROHF Fock operator gives physically meaningless spinor energies. To avoid this problem, the canonical parametrization of KROHF to satisfy Koopmans' theorem is also discussed based on the procedure proposed by Plakhutin et al. (J. Chem. Phys. 2006, 125, 204110). Numerical assessments confirmed that KROHF using Plakhutin's canonicalization procedure correctly gives physical spinor energies within the frozen-orbital approximation under spin–orbit interactions.

本文言語English
論文番号e25366
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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