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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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Darden et al. (Tue,) studied this question.
www.synapsesocial.com/papers/68f8c75224b0bc2d859006dd — DOI: https://doi.org/10.1063/1.464397
Tom Darden
Darrin M. York
Lee G. Pedersen
The Journal of Chemical Physics
National Institute of Environmental Health Sciences
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