P3M algorithm for dipolar interactions

Details P3M algorithm for dipolar interactions P3M algorithm for dipolar interactions

2008-05-30

arxiv.org/abs/0805.4783v2

J. Chem. Phys. 129, 234104 (2008)

Physics

Computational Physics

56 pages, 7 figures

Scientific paper

10.1063/1.3000389

An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean square error of the forces, torques and the energy are derived. The applicability of the estimates is tested and confirmed in several numerical examples. A comparison of the computational performance of the new algorithm to state-of-the-art dipolar Ewald summation methods shows a performance crossover from the Ewald method to the dipolar P3M method for as few as 300 dipolar particles. In larger systems, the new algorithm represents a substantial improvement in performance with respect to the dipolar standard Ewald method.

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