TY - JOUR
T1 - Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations
AU - Takashima, Chinami
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 the “Elements Strategy Initiative for Catalysts & Batteries (ESICB)” project, Grant Number JPMXP0112101003, from the Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan. Author J.S. is grateful for the PRESTO program, “Advanced Materials Informatics through Comprehensive Integration among Theoretical, Experimental, Computational, and Data-Centric Sciences,” sponsored by the Japan Science and Technology Agency (JST).
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/8/16
Y1 - 2021/8/16
N2 - This letter presents an efficient algorithm for local unitary transformation based on the spin-free infinite-order two-component relativistic method for the two-electron interaction, which is assisted by one-center relativistic two-electron integral (TEI) database. The database stores a set of TEIs, one for each element–basis set combination. The algorithm is numerically assessed for hydrogen halide chains, (HX)n (X = Cl and At), Aun, Ir(ppy)3, Pt3(C7H7)2(HCN)3, and PtCl2(NH3)2. The computational cost (time and memory size) at the Hartree–Fock level is lower than that of the conventional method, especially for small and medium-sized molecules.
AB - This letter presents an efficient algorithm for local unitary transformation based on the spin-free infinite-order two-component relativistic method for the two-electron interaction, which is assisted by one-center relativistic two-electron integral (TEI) database. The database stores a set of TEIs, one for each element–basis set combination. The algorithm is numerically assessed for hydrogen halide chains, (HX)n (X = Cl and At), Aun, Ir(ppy)3, Pt3(C7H7)2(HCN)3, and PtCl2(NH3)2. The computational cost (time and memory size) at the Hartree–Fock level is lower than that of the conventional method, especially for small and medium-sized molecules.
KW - Infinite-order two-component method
KW - Local unitary transformation
KW - Two-electron interaction
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U2 - 10.1016/j.cplett.2021.138691
DO - 10.1016/j.cplett.2021.138691
M3 - Article
AN - SCOPUS:85107748313
SN - 0009-2614
VL - 777
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 138691
ER -