Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 3155-3162
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479595
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