Note: A pairwise form of the Ewald sum for non-neutral systems
Chemical Physics
2017-10-03 v2
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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Cite
@article{arxiv.1709.07753,
title = {Note: A pairwise form of the Ewald sum for non-neutral systems},
author = {Shasha Yi and Cong Pan and Zhonghan Hu},
journal= {arXiv preprint arXiv:1709.07753},
year = {2017}
}
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2 pages