The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions
نویسنده
چکیده
Ewald summation is widely used to calculate electrostatic interactions in computer simulations of condensedmatter systems. We present an analysis of the errors arising from truncating the infinite realand 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 . 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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تاریخ انتشار 2008