Physics – Condensed Matter – Materials Science
Scientific paper
2002-02-22
J. Chem. Phys. 117, 2503 (2002)
Physics
Condensed Matter
Materials Science
14 pages, 7 figures
Scientific paper
10.1063/1.1491954
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.
Arnold Axel
Holm Christian
Joannis Jason de
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