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

Tom Darden(National Institute of Environmental Health Sciences), Darrin M. York(National Institute of Environmental Health Sciences), Lee G. Pedersen(National Institute of Environmental Health Sciences)
The Journal of Chemical Physics
June 15, 1993
10.1063/1.464397
Cited by 30,497Open Access
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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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