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

Junji Seino, Hiromi Nakai

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number244102
JournalJournal of Chemical Physics
Volume136
Issue number24
DOIs
Publication statusPublished - 2012 Jun 28

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian'. Together they form a unique fingerprint.

  • Cite this