Estimate of the cutoff errors in the Ewald summation for dipolar systemsWang, Z. and Holm, C. (2001) Estimate of the cutoff errors in the Ewald summation for dipolar systems. The Journal of Chemical Physics, 115 (14). pp. 6351-6359. ISSN 0021-9606 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1063/1.1398588 Abstract/SummaryTheoretical 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.
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