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• W2105586885 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." @default.
• W2105586885 created "2016-06-24" @default.
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• W2105586885 date "2008-06-06" @default.
• W2105586885 modified "2023-09-27" @default.
• W2105586885 title "On mesh-based Ewald methods: Optimal parameters for two differentiation schemes" @default.
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• W2105586885 doi "https://doi.org/10.1063/1.2932253" @default.
• W2105586885 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18537414" @default.
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