Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Journal of Chemical Physics - Tập 98 Số 12 - Trang 10089-10092 - 1993
Tom Darden1, Darrin M. York1, Lee G. Pedersen1
1National Institute of Environmental Health Sciences, Research Triangle Park, North Carolina, 27709

Tóm tắt

An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms. Timings and accuracies are presented for three large crystalline ionic systems.

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Tài liệu tham khảo

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