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.
Keywords
Ewald summationInterpolation (computer graphics)Fast Fourier transformSpace (punctuation)MathematicsReciprocal latticeReciprocalPhysicsMathematical analysisAlgorithmComputer scienceClassical mechanicsOpticsMolecular dynamicsQuantum mechanicsDiffraction
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Publication Info
- Year
- 1993
- Type
- article
- Volume
- 98
- Issue
- 12
- Pages
- 10089-10092
- Citations
- 29203
- Access
- Closed
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Cite This
Tom Darden,
Darrin M. York,
Lee G. Pedersen
(1993).
Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems.
The Journal of Chemical Physics
, 98
(12)
, 10089-10092.
https://doi.org/10.1063/1.464397
Identifiers
- DOI
- 10.1063/1.464397