Title

On Mesh-based Ewald Methods: Optimal Parameters for Two Differentiation Schemes

Document Type

Article

Publication Date

6-13-2008

Abstract

The particle-particle particle-mesh Ewald method for the treatment of long-range electrostatics under periodic boundary conditions is reviewed. The optimal Green's function for exact (real-space differentiation), which differs from that for reciprocal-space differentiation, is given. Simple analytic formulas are given to determine the optimal Ewald screening parameter given a differentiation scheme, a real-space cutoff, a mesh spacing, and an assignment order. Simulations of liquid water are performed to examine the effect of the accuracy of the electrostatic forces on calculation of the static dielectric constant. A target dimensionless root-mean-square error of 10-4 is sufficient to obtain a well-converged estimate of the dielectric constant. © 2008 American Institute of Physics.

Journal Title

Journal of Chemical Physics

Volume

128

Issue

21

DOI

10.1063/1.2932253

First Department

Mathematics

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