Ewald summation for systems with slab geometry

We propose a modification in the three-dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab geometry that are periodic in two dimensions and have a finite length in the third dimension. The proposed method adds a correction term to the standar...

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Bibliographic Details
Published in:The Journal of chemical physics 1999-08, Vol.111 (7), p.3155-3162
Main Authors: Yeh, In-Chul, Berkowitz, Max L.
Format: Article
Language:English
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Summary:We propose a modification in the three-dimensional Ewald summation technique for calculations of long-range Coulombic forces for systems with a slab geometry that are periodic in two dimensions and have a finite length in the third dimension. The proposed method adds a correction term to the standard Ewald summation formula. To test the current method, molecular dynamics simulations on water between Pt(111) walls have been carried out. For a more direct test, the calculation of the pair forces between two point charges has been also performed. An excellent agreement with the results from simulations using the rigorous two dimensional Ewald summation technique were obtained. We observed that a significant reduction in computing time can be achieved when the proposed modification is used.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.479595