Electrostatics in periodic slab geometries. II

de Joannis, J.; Arnold, A.; Holm, Christian

doi:10.1063/1.1491954

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Electrostatics in periodic slab geometries. II

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de Joannis, J.
MPI for Polymer Research, Max Planck Society;

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Arnold, A.
MPI for Polymer Research, Max Planck Society;

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Holm, Christian
MPI for Polymer Research, Max Planck Society;

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引用

de Joannis, J., Arnold, A., & Holm, C. (2002). Electrostatics in periodic slab geometries. II. The Journal of Chemical Physics, 117(6), 2503-2512. doi:10.1063/1.1491954.

引用: https://hdl.handle.net/11858/00-001M-0000-000F-655E-0

要旨

In our preceeding Paper I [Ref. 16] 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" which adapts any standard three-dimensional summation method to slab-like conditions. Here the implementation of the layer correction is considered in detail for the standard Ewald (EW3DLC) and the P3M mesh Ewald (P3MLC) 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.(C) 2002 American Institute of Physics.