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- W2024234157 abstract "A novel method, Cholesky decomposition with adaptive metric (CDAM), is applied to the two-electron integral calculations in the fragment molecular orbital (FMO) method. We thus accelerate the Hartree–Fock and the second-order Møller–Plesset perturbation (MP2) energy calculations substantially. Especially, the MP2 part for fragment dimers, which is computationally expensive, is accelerated by a factor of about 10. The CDAM approximations would enable FMO-MP2 calculations to easily process multiple structure samples even including dynamics of large molecular systems and lead to next-generation high-performance computations where statistical samplings or free energy estimates would be important." @default.
- W2024234157 created "2016-06-24" @default.
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- W2024234157 date "2010-04-01" @default.
- W2024234157 modified "2023-10-02" @default.
- W2024234157 title "Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach" @default.
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- W2024234157 doi "https://doi.org/10.1016/j.cplett.2010.03.001" @default.
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