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

descriptionPublicationkeyboard_double_arrow_right Article 15 Jun 1993 English Publisher:AIP PublishingJournal:The Journal of Chemical Physics, volume 98, pages 10,089-10,092 (issn: 0021-9606, eissn: 1089-7690,

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Authors: Darden, Tom A.; York, Darrin M.; Pedersen, Lee G.;

doi: 10.1063/1.464397

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

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Abstract

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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