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Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
1993 · The Journal of Chemical Physics · DOI 10.1063/1.464397
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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Tom Darden
National Institute of Environmental Health Sciences
1 shared publicationDarrin M. York
National Institute of Environmental Health Sciences
1 shared publication