Spectral accuracy in fast Ewald-based methods for particle simulations
2011 (English)In: Journal of Computational Physics, ISSN 0021-9991, E-ISSN 1090-2716, Vol. 230, no 24, 8744-8761 p.Article in journal (Refereed) Published
A spectrally accurate fast method for electrostatic calculations under periodic boundary conditions is presented. We follow the established framework of FFT-based Ewald summation, but obtain a method with an important decoupling of errors: it is shown, for the proposed method, that the error due to frequency domain truncation can be separated from the approximation error added by the fast method. This has the significance that the truncation of the underlying Ewald sum prescribes the size of the grid used in the FFT-based fast method, which clearly is the minimal grid. Both errors are of exponential-squared order, and the latter can be controlled independently of the grid size. We compare numerically to the established SPME method by Essmann et al. and see that the memory required can be reduced by orders of magnitude. We also benchmark efficiency (i.e. error as a function of computing time) against the SPME method, which indicates that our method is competitive. Analytical error estimates are proven and used to select parameters with a great degree of reliability and ease.
Place, publisher, year, edition, pages
2011. Vol. 230, no 24, 8744-8761 p.
Ewald summation, FFT, Molecular dynamics, PME, Spectral accuracy, SPME
Computational Mathematics Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-48765DOI: 10.1016/j.jcp.2011.08.022ISI: 000297081700007ScopusID: 2-s2.0-80053628839OAI: oai:DiVA.org:kth-48765DiVA: diva2:458547
FunderKnut and Alice Wallenberg FoundationSwedish e‐Science Research Center
QC 201111242011-11-232011-11-232012-05-23Bibliographically approved