DOI: 10.1063/1.454897. The extended Ewald method: A general treatment of long-range electrostatic interactions in microscopic simulations

The extended Ewald method: A general treatment of long-range electrostatic interactions in microscopic simulations

10.1063/1.454897

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The Ewald method, which is known as a method for evaluating electrostatic interactions in periodic systems, is extended to nonperiodic systems. A general way of applying the Ewald method to nonperiodic systems is described and a detailed application is demonstrated for the treatment of ions immersed in dipolar solvent molecules. As a preliminary test, electric fields produced by point dipoles forming a simple cubic lattice are calculated, both by the new Ewald treatment and by the conventional cutoff (truncation) method. These test calculations not only demonstrate the advantage of the new Ewald method but also reveal inherent problems associated with the cutoff method.

Bibliography

Kuwajima, S., & Warshel, A. (1988). The extended Ewald method: A general treatment of long-range electrostatic interactions in microscopic simulations. The Journal of Chemical Physics, 89(6), 3751â3759.

Authors 2

Satoru Kuwajima (first)
Arieh Warshel (additional)

References 27 Referenced 42

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{'key': '2024021006444035800_r2'}
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{'key': '2024021006444035800_r5'}
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10.1016/0301-0104(74)80077-7 / Chem. Phys. (1974)
10.1080/00268977600102351 / Mol. Phys. (1976)
10.1098/rspa.1980.0135 / Proc. R. Soc. London Ser. A (1980)
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:36 a.m.)
Indexed	2 months ago (June 24, 2025, 6:48 a.m.)
Issued	36 years, 11 months ago (Sept. 15, 1988)
Published	36 years, 11 months ago (Sept. 15, 1988)
Published Print	36 years, 11 months ago (Sept. 15, 1988)

Funders 0

None

BibTeX

@article{Kuwajima_1988, title={The extended Ewald method: A general treatment of long-range electrostatic interactions in microscopic simulations}, volume={89}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.454897}, DOI={10.1063/1.454897}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kuwajima, Satoru and Warshel, Arieh}, year={1988}, month=sep, pages={3751–3759} }

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