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Ewald summation for systems with slab geometry
Abstract
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.
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Metadata
- Authors
- Yeh, I.-C., & Berkowitz, M. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-08-15
- Volume
- 111
- Issue
- 7
- Pages
- 3155-3162
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1972872586
- Cited by
- 1,457
- References
- 0
- FWCI
- 11.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- Yeh, I.-C., & Berkowitz, M. L. (1999). Ewald summation for systems with slab geometry. The Journal of Chemical Physics. https://doi.org/10.1063/1.479595
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