Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
T. Darden,D. York,L. Pedersen
1993 · DOI: 10.1063/1.464397
28,727 Citations
TLDR
An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
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.