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

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.

arXiv comment2 pages

References in corpus (6)

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• Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems
• Charge neutrality breakdown in confined aqueous electrolytes: theory and simulation
• Simulations of Polyelectrolyte Adsorption to a Dielectric Like-Charged Surface
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• Fast Algorithm for Quasi-2D Coulomb Systems
• A new method for reactive constant pH simulations
• Random Batch Ewald Method for Dielectrically Confined Coulomb Systems
• Infinite Boundary Terms and Pairwise Interactions: A Unified Framework for Periodic Coulomb Systems
• The Finite Coulomb Lattice Sum: A Resolution of Conditional Convergence through Exact Shape and Size