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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28 April 2012
Research Article|
April 26 2012
Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems
Dag Lindbo;
Dag Lindbo
a)
Numerical Analysis,
KTH – Royal Institute of Technology
, Stockholm, Sweden
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Anna-Karin Tornberg
Anna-Karin Tornberg
b)
Numerical Analysis,
KTH – Royal Institute of Technology
, Stockholm, Sweden
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J. Chem. Phys. 136, 164111 (2012)
Article history
Received:
October 11 2011
Accepted:
March 30 2012
Citation
Dag Lindbo, Anna-Karin Tornberg; Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems. J. Chem. Phys. 28 April 2012; 136 (16): 164111. https://doi.org/10.1063/1.4704177
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