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

Darden, Tom; York, Darrin; Pedersen, Lee

doi:10.1063/1.464397

Public

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

Published in The Journal of Chemical Physics • Jun 15, 1993

NobleIDark:/48914/w1/20260526/F3DC8E6FRecord on NobleID

Authors:

Tom Darden

,

Darrin York

,

Lee Pedersen

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 thr...

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