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arxiv: 1709.07753 · v2 · submitted 2017-09-21 · ⚛️ physics.chem-ph

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

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classification ⚛️ physics.chem-ph
keywords ewaldformnon-neutralpairwiseboundarychargeschoicecondition
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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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