Application of Ewald summations to long-range dispersion forces

Abstract

We present results illustrating the effects of using explicit summation terms for the $r^{-6}$ dispersion term on the interfacial properties of a Lennard-Jones fluid and SPC/E water. For the Lennard-Jones fluid, we find that the use of long-range summations, even with a short ``crossover radius,'' yields results that are consistent with simulations using large cutoff radii. Simulations of SPC/E water demonstrate that the long-range dispersion forces are of secondary importance to the Coulombic forces. In both cases, we find that the ratio of box size $L_{\parallel }$ to crossover radius $r_{\mathrm{c}}^{\mathbf{k}}$ plays an important role in determining the magnitude of the long-range dispersion correction, although its effect is secondary when Coulombic interactions are also present.

9 pages, 3 figures, accepted by J. Chem. Phys. v. 2: Expanded discussion of results, definitions added, performance comparison for water added

References in corpus (4)

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• Comments on PPPM, FMM, and the Ewald Method for Large Periodic Coulombic Systems
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