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• W1981557776 abstract "The fragment molecular orbital (FMO) calculations have been successfully applied to a variety of realistic biochemical problems, by using our original Abinit-mp program. In these applications, the inclusion of electron correlation through the second-order Møller-Plesset perturbation (MP2) was demonstrated to be essential to obtain qualitatively correct descriptions. Recently, the FMO calculations in Abinit-mp were tuned for a massively parallel-vector processing. A series of FMO-MP2/6-31G calculations were performed on the Earth Simulator by which up to 4096 vector processors are available. The largest FMO-MP2 computation was carried out for an influenza hemagglutinin antigen–antibody system consisting of 921 residues, which was completed within one hour with 4096 processors." @default.
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• W1981557776 date "2008-05-01" @default.
• W1981557776 modified "2023-10-17" @default.
• W1981557776 title "Large scale FMO-MP2 calculations on a massively parallel-vector computer" @default.
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• W1981557776 doi "https://doi.org/10.1016/j.cplett.2008.03.090" @default.
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