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Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
Open accessAbstract
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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Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
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Self-citationKollman, P. A., Massova, I., Reyes, C., Kuhn, B., Huo, S., Chong, L., Lee, M., Lee, T., Duan, Y., Wang, W., et al. (2000) · Accounts of Chemical Research · doi:10.1021/ar000033j · Cited by 4,978
Metadata
- Authors
- Darden, T., York, D., & Pedersen, L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1993-06-15
- Volume
- 98
- Issue
- 12
- Pages
- 10089-10092
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2067174909
- Cited by
- 30,546
- References
- 0
- FWCI
- 11.38
- Type
- journal article
- Language
- en
- Open access
- green
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- Darden, T., York, D., & Pedersen, L. (1993). Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems. The Journal of Chemical Physics. https://doi.org/10.1063/1.464397
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