Estimate of the Cutoff Errors in the Ewald Summation for Dipolar Systems

Details Estimate of the Cutoff Errors in the Ewald Summation for Dipolar Systems Estimate of the Cutoff Errors in the Ewald Summation for Dipolar Systems

2001-07-03

arxiv.org/abs/cond-mat/0107064v1

J. Chem. Phys. 115, 6277-6798 (2001)

Physics

Condensed Matter

Soft Condensed Matter

22 pages, 6 figures, Revtex style, submitted to J. Chem. Phys

Scientific paper

10.1063/1.1398588

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.

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