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arXiv · 1404.3534

The Ewald sums for singly, doubly and triply periodic electrostatic systems

Anna-Karin Tornberg
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Abstract

When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald summation formulas for the other two cases have also been derived. In this paper, derivations of the Ewald sums in the doubly and singly periodic cases are presented in a uniform framework based on Fourier analysis, which also yields a natural starting point for FFT-based fast summation methods.

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Anna-Karin Tornberg. 2014-04-14. The Ewald sums for singly, doubly and triply periodic electrostatic systems. https://arxiv.org/abs/1404.3534

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