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Electrostatics in Periodic Slab Geometries II

Jason de Joannis·Axel Arnold·Christian Holm
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Abstract

In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction" (ELC) which adapts any standard 3D summation method to slab-like conditions. Here the implementation of the layer correction is considered in detail for the standard Ewald (EW3DLC) and the PPPM mesh Ewald (PPPMLC) methods. In particular this method offers a strong control on the accuracy and an improved computational complexity of O(N log N) for mesh-based implementations. We derive anisotropic Ewald error formulas and give some fundamental guidelines for optimization. A demonstration of the accuracy, error formulas and computation times for typical systems is also presented.

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Jason de Joannis, Axel Arnold, Christian Holm. 2002-02-23. Electrostatics in Periodic Slab Geometries II. https://doi.org/10.1063/1.1491954

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