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
N1 - Funding Information:
Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by Grants-in-Aid for Challenging Exploratory Research “KAKENHI 22655008” and for Young Scientists (B) “KAKENHI 23750024” from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; by the Nanoscience Program in the Next Generation Super Computing Project from MEXT; by the Global Center Of Excellence 15 (COE) “Practical Chemical Wisdom” from MEXT; and by a project research grant for “Practical in silico chemistry for material design” from the Research Institute for Science and Engineering (RISE), Waseda University.
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.
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U2 - 10.1063/1.4729463
DO - 10.1063/1.4729463
M3 - Article
C2 - 22755560
AN - SCOPUS:84863534780
SN - 0021-9606
VL - 136
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 24
M1 - 244102
ER -