The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
Abstract
We investigate pairwise electrostatic interaction methods and show that there are viable computationally efficient (O(N)) alternatives to the Ewald summation for typical modern molecular simulations. These methods are extended from the damped and cutoff-neutralized Coulombic sum originally proposed by Wolf et al. [J. Chem. Phys. 110, 8255 (1999)]. One of these, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by simulations employing lattice summation techniques. Comparisons were performed with this and other pairwise methods against the smooth particle-mesh Ewald summation to see how well they reproduce the energetics and dynamics of a variety of molecular simulations.
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Cites
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
How fast-folding proteins fold
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How fast does water flow in carbon nanotubes?
Kannam, S. K., Todd, B. D., Hansen, J. S., & Daivis, P. J. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4793396 · Cited by 329
The many-body expansion combined with neural networks
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Adsorption of hydrogen isotopes in the zeolite NaX: Experiments and simulations
Salazar, J. M., Lectez, S., Gauvin, C., Macaud, M., Bellat, J. P., Weber, G., Bezverkhyy, I., & Simon, J. M. (2017) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2017.03.222 · Cited by 55
Metadata
- Authors
- Fennell, C. J., & Gezelter, J. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-06-19
- Volume
- 124
- Issue
- 23
- Pages
- 234104-234104
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2068644111
- Cited by
- 667
- References
- 39
- FWCI
- 13.06
- Type
- journal article
- Language
- en
- Open access
- closed
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- Fennell, C. J., & Gezelter, J. D. (2006). Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics. The Journal of Chemical Physics. https://doi.org/10.1063/1.2206581
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