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- W1973236469 abstract "We have developed the adaptive density partitioning technique (ADPT) in the auxiliary plane wave method, in which a part of the density is expanded to plane waves, for the fast evaluation of Coulomb matrix. Our partitioning is based on the error estimations and allows us to control the accuracy and efficiency. Moreover, we can drastically reduce the core Gaussian products that are left in Gaussian representation (its analytical integrals is the bottleneck in this method). For the taxol molecule with 6-31G** basis, the core Gaussian products accounted only for 5% in submicrohartree error." @default.
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- W1973236469 date "2006-01-01" @default.
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- W1973236469 title "Adaptive density partitioning technique in the auxiliary plane wave method" @default.
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- W1973236469 doi "https://doi.org/10.1016/j.cplett.2005.10.027" @default.
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