title: Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems.
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.
authors.affiliation: Numerical Analysis, KTH-Royal Institute of Technology, Stockholm, Sweden. dag@kth.se
authors.forename: Dag
authors.initials: D
authors.lastname: Lindbo
authors.forename: Anna-Karin
authors.initials: AK
authors.lastname: Tornberg