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

Hummer, Gerhard

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

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Hummer, G. (1995). The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions. Chemical Physics Letters, 235(3), 297-302. doi:10.1016/0009-2614(95)00117-M.

Cite as: https://hdl.handle.net/21.11116/0000-0009-20D7-0

Abstract

Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensed-matter systems. An analysis is presented of the errors arising from truncating the infinite real- and Fourier-space lattice sums in the Ewald formulation. An optimal choice is derived for the Fourier-space cutoff given a screening parameter η. It is found that the number of vectors in Fourier space required to achieve a given accuracy scales with η3. 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.