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Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions

Publication ,  Journal Article
Toukmaji, A; Sagui, C; Board, J; Darden, T
Published in: Journal of Chemical Physics
December 1, 2000
Published version (DOI)

A particle-mesh based method for performing the Ewald summation of large systems of point charges and fixed or induced point dipoles was introduced. The method took advantage of the smooth differentiability of B-splines to perform gradients in real space during the grid interpolation steps of the algorithm as in the smooth particle-mesh Ewald method (SPME).

Duke Scholars

John A. Board
Author John A. Board Electrical and Computer Engineering

Published In

Journal of Chemical Physics

DOI

10.1063/1.1324708

ISSN

0021-9606

Publication Date

December 1, 2000

Volume

113

Issue

24

Start / End Page

10913 / 10927

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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MLA
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Toukmaji, A., Sagui, C., Board, J., & Darden, T. (2000). Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions. Journal of Chemical Physics, 113(24), 10913–10927. https://doi.org/10.1063/1.1324708
Toukmaji, A., C. Sagui, J. Board, and T. Darden. “Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions.” Journal of Chemical Physics 113, no. 24 (December 1, 2000): 10913–27. https://doi.org/10.1063/1.1324708.
Toukmaji A, Sagui C, Board J, Darden T. Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions. Journal of Chemical Physics. 2000 Dec 1;113(24):10913–27.
Toukmaji, A., et al. “Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions.” Journal of Chemical Physics, vol. 113, no. 24, Dec. 2000, pp. 10913–27. Scopus, doi:10.1063/1.1324708.
Toukmaji A, Sagui C, Board J, Darden T. Efficient particle-mesh Ewald based approach to fixed and induced dipolar interactions. Journal of Chemical Physics. 2000 Dec 1;113(24):10913–10927.

Published In

Journal of Chemical Physics

DOI

10.1063/1.1324708

ISSN

0021-9606

Publication Date

December 1, 2000

Volume

113

Issue

24

Start / End Page

10913 / 10927

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences