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• W1971400979 startingPage "244102" @default.
• W1971400979 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 X2 (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." @default.
• W1971400979 created "2016-06-24" @default.
• W1971400979 creator A5022286198 @default.
• W1971400979 creator A5076597767 @default.
• W1971400979 date "2012-06-28" @default.
• W1971400979 modified "2023-10-08" @default.
• W1971400979 title "Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian" @default.
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• W1971400979 doi "https://doi.org/10.1063/1.4729463" @default.
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