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

研究成果: Article

36 引用 (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.

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

Fingerprint

Hamiltonians
Hydrogen
Molecules
Electrons
Costs
electrons
relativistic effects
diatomic molecules
halides
costs
scaling
hydrogen
energy

ASJC Scopus subject areas

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

これを引用

@article{6fc29a8b458f4e16a811ae7d1e8e6d8e,
title = "Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian",
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.",
author = "Junji Seino and Hiromi Nakai",
year = "2012",
month = "6",
day = "28",
doi = "10.1063/1.4729463",
language = "English",
volume = "136",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "24",

}

TY - JOUR

T1 - Local unitary transformation method for large-scale two-component relativistic calculations

T2 - Case for a one-electron Dirac Hamiltonian

AU - Seino, Junji

AU - Nakai, Hiromi

PY - 2012/6/28

Y1 - 2012/6/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84863534780&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84863534780&partnerID=8YFLogxK

U2 - 10.1063/1.4729463

DO - 10.1063/1.4729463

M3 - Article

C2 - 22755560

AN - SCOPUS:84863534780

VL - 136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244102

ER -