Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems

The Journal of Chemical Physics
Dag Lindbo, Anna-Karin Tornberg

Abstract

A new method for Ewald summation in planar/slablike geometry, i.e., systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series and integrals. This allows us to concisely derive both the 2P Ewald sum and a fast particle mesh Ewald (PME)-type method suitable for large-scale computations. The primary results are: (i) close and illuminating connections between the 2P problem and the standard Ewald sum and associated fast methods for full periodicity; (ii) a fast, O(N log N), and spectrally accurate PME-type method for the 2P k-space Ewald sum that uses vastly less memory than traditional PME methods; (iii) errors that decouple, such that parameter selection is simplified. We give analytical and numerical results to support this.

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Citations

Oct 10, 2014·Chemical Communications : Chem Comm·Zhonghan Hu
Feb 11, 2014·Journal of Chemical Theory and Computation·Cong Pan, Zhonghan Hu
May 13, 2014·Journal of Chemical Theory and Computation·Mirko FranchiniLucas Visscher
Sep 10, 2015·The Journal of Physical Chemistry. B·Hanne S AntilaMaria Sammalkorpi
Jan 31, 2017·Physical Chemistry Chemical Physics : PCCP·Cong PanZhonghan Hu
Jan 14, 2020·Journal of Computational Chemistry·Noriyuki YoshiiSusumu Okazaki
Oct 2, 2017·The Journal of Chemical Physics·Shasha YiZhonghan Hu
May 5, 2021·The Journal of Chemical Physics·D S ShamshirgarA-K Tornberg
Jul 10, 2021·The Journal of Chemical Physics·Ondrej MaxianAleksandar Donev
Feb 19, 2015·Journal of Chemical Theory and Computation·David J HardyKlaus Schulten

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