How to mesh up Ewald sums (II): An accurate error estimate for the P3M algorithm

Details How to mesh up Ewald sums (II): An accurate error estimate for the P3M algorithm How to mesh up Ewald sums (II): An accurate error estimate for the P3M algorithm

1998-07-07

arxiv.org/abs/cond-mat/9807100v1

J. Chem. Phys.109, (1998) 7694

Physics

Condensed Matter

Soft Condensed Matter

9 pages, 7 figures included, revtex style

Scientific paper

10.1063/1.477415

We construct an accurate estimate for the root mean square force error of the particle-particle-particle-mesh (P3M) algorithm by extending a single particle pair error measure which has been given by Hockney and Eastwood. We also derive an easy-to-use analytic approximation to the error formula. This allows a straightforward and precise determination of the optimal splitting parameter (as a function of system specifications and P3M parameters) and hence knowledge of the force accuracy prior to the actual simulation. The high quality of the estimate is demonstrated in several examples.

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