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

T Darden, D York, L Pedersen - The Journal of chemical physics, 1993 - pubs.aip.org
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.