DOI: 10.1063/1.445014. On the use of the Ewald summation in computer simulation

On the use of the Ewald summation in computer simulation

10.1063/1.445014

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Monte Carlo calculations for the restricted primitive model at a point in the molten salt region have been made using a variety of summation methods. The empirical conclusion is that the Ewald summation is an excellent method for this work. It is shown that it does not produce significantly anisotropic pair distributions. It is shown that unlike some of the other methods considered it does not have a systematic bias towards lower energy for some configurations. It is argued that the shape of its effective pair potential does not lead to distortion of the melt structure. However, an approximate form of the Ewald summation is shown to produce significant distortions of the melt structure for the case examined.

Bibliography

Adams, D. J. (1983). On the use of the Ewald summation in computer simulation. The Journal of Chemical Physics, 78(5), 2585â2590.

Authors 1

D. J. Adams (first)

References 25 Referenced 41

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10.1080/00268978100100701 / Mol. Phys. (1981)
10.1016/0009-2614(79)80190-6 / Chem. Phys. Lett. (1979)
{'key': '2024020923170159300_r7'}
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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:47 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:48 p.m.)
Indexed	1 year ago (July 28, 2024, 1:14 p.m.)
Issued	42 years, 5 months ago (March 1, 1983)
Published	42 years, 5 months ago (March 1, 1983)
Published Print	42 years, 5 months ago (March 1, 1983)

Funders 0

None

BibTeX

@article{Adams_1983, title={On the use of the Ewald summation in computer simulation}, volume={78}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.445014}, DOI={10.1063/1.445014}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Adams, D. J.}, year={1983}, month=mar, pages={2585–2590} }

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