Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

Junji Seino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

51 被引用数 (Scopus)

抄録

An accurate and efficient scheme for two-component relativistic calculations at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level is presented. The present scheme, termed local unitary transformation (LUT), is based on the locality of the relativistic effect. Numerical assessments of the LUT scheme were performed in diatomic molecules such as HX and X 2 (X = F, Cl, Br, I, and At) and hydrogen halide clusters, (HX) n (X = F, Cl, Br, and I). Total energies obtained by the LUT method agree well with conventional IODKH results. The computational costs of the LUT method are drastically lower than those of conventional methods since in the former there is linear-scaling with respect to the system size and a small prefactor.

本文言語English
論文番号244102
ジャーナルJournal of Chemical Physics
136
24
DOI
出版ステータスPublished - 2012 6 28

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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