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

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Darden, Tom, York, Darrin, Pedersen, Lee·1993·The Journal of Chemical Physics

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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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Method
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Authors: Darden, T., York, D., & Pedersen, L.
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 1993-06-15
Volume: 98
Issue: 12
Pages: 10089-10092
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.464397
OpenAlex: W2067174909
Cited by: 30,546
References: 0
FWCI: 11.38
Type: journal article
Language: en
Open access: green

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

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