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

研究成果: Article

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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.

元の言語English
記事番号244102
ジャーナルJournal of Chemical Physics
136
発行部数24
DOI
出版物ステータスPublished - 2012 6 28

ASJC Scopus subject areas

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

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