4.7 Article

Communication: On the origin of the surface term in the Ewald formula

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JOURNAL OF CHEMICAL PHYSICS
卷 140, 期 16, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.4872019

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A transparent derivation of the Ewald formula for the electrostatic energy of a periodic three-dimensional system of point charges is presented. The problem of the conditional convergence of the lattice sum is dealt with by separating off, in a physically natural and mathematically simple way, long-range non-absolutely integrable contributions in the series. The general expression, for any summation order, of the surface (or dipole) term emerges very directly from those long-range contributions. (C) 2014 AIP Publishing LLC.

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