The Journal of Chemical Physics
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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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.
DOI: 10.1063/1.464397 · Publisher: AIP Publishing