Estimate of the Cutoff Errors in the Ewald Summation for Dipolar Systems
Soft Condensed Matter
2009-11-07 v1
Abstract
Theoretical estimates for the cutoff errors in the Ewald summation method for dipolar systems are derived. Absolute errors in the total energy, forces and torques, both for the real and reciprocal space parts, are considered. The applicability of the estimates is tested and confirmed in several numerical examples. We demonstrate that these estimates can be used easily in determining the optimal parameters of the dipolar Ewald summation in the sense that they minimize the computation time for a predefined, user set, accuracy.
Cite
@article{arxiv.cond-mat/0107064,
title = {Estimate of the Cutoff Errors in the Ewald Summation for Dipolar Systems},
author = {Zuowei Wang and Christian Holm},
journal= {arXiv preprint arXiv:cond-mat/0107064},
year = {2009}
}
Comments
22 pages, 6 figures, Revtex style, submitted to J. Chem. Phys