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

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.

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

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