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- W2073706693 abstract "In this Letter, the divide-and-conquer (DC) linear-scaling self-consistent field method is extended to the spin-unrestricted Hartree–Fock (UHF) method or Kohn–Sham density functional theory (UDFT) for treating large open-shell systems. Although the DC method is one of the fragmentation-based linear-scaling schemes, the present DC-UHF/UDFT framework can avoid specifying the number of up- and down-spin electrons in each fragment by introducing up- and down-spin Fermi levels. Test calculations for oligothiophenes demonstrate the high efficiency and accuracy of the DC-UHF/UDFT method even for spin-delocalized systems." @default.
- W2073706693 created "2016-06-24" @default.
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- W2073706693 date "2010-11-01" @default.
- W2073706693 modified "2023-10-16" @default.
- W2073706693 title "Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application" @default.
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- W2073706693 doi "https://doi.org/10.1016/j.cplett.2010.10.005" @default.
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