"The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions"

Gerhard Hummer

doi:10.1016/0009-2614(95)00117-m

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"The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions"

Gerhard Hummer

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Abstract

Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. We present an analysis of the errors arising from truncating the infinite real- and Fourier-space lattice sums in the Ewald formulation. We derive an optimal choice for the Fourier-space cutoff given a screening parameter $η$. We find that the number of vectors in Fourier space required to achieve a given accuracy scales with $η^3$. The proposed method can be used to determine computationally efficient parameters for Ewald sums, to assess the quality of Ewald-sum implementations, and to compare different implementations.

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BibTeX RIS

Gerhard Hummer. 1995-02-10. "The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions". https://doi.org/10.1016/0009-2614(95)00117-m

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