Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems
2012 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, no 16, 164111-1-164111-16 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2012. Vol. 136, no 16, 164111-1-164111-16 p.
Ewald summations, Fast methods, Fast particle, K-space, Numerical results, Parameter selection, Spectral representations, Two-dimension, Type methods
Physical Sciences Computational Mathematics
IdentifiersURN: urn:nbn:se:kth:diva-48766DOI: 10.1063/1.4704177ISI: 000303602200013ScopusID: 2-s2.0-84860487992OAI: oai:DiVA.org:kth-48766DiVA: diva2:458562
FunderKnut and Alice Wallenberg FoundationSwedish e‐Science Research Center
Updated from manuscript to article in journal. QC 201206052011-11-232011-11-232013-04-08Bibliographically approved