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arXiv · 1709.07753

Note: A pairwise form of the Ewald sum for non-neutral systems

Shasha Yi·Cong Pan·Zhonghan Hu
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Abstract

Using an example of a mixed discrete-continuum representation of charges under the periodic boundary condition, we show that the exact pairwise form of the Ewald sum, which is well-defined even if the system is non-neutral, provides a natural starting point for deriving unambiguous Coulomb energies that must remove all spurious dependence on the choice of the Ewald screening factor.

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Shasha Yi, Cong Pan, Zhonghan Hu. 2017-09-21. Note: A pairwise form of the Ewald sum for non-neutral systems. https://doi.org/10.1063/1.4998320

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