Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
Tom DardenNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709Darrin M. YorkNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709Lee G. PedersenNational Institute of Environmental Health Sciences, Research Triangle Park, North Carolina 27709
1993en
ABI
Аннотация
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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