A treecode algorithm for computing Ewald summation of dipolar systems

Authors:
Zhong-Hui Duan;Robert Krasny
Affiliations:
University of Akron, Akron, OH;University of Michigan, Ann Arbor, MI
Venue:
Proceedings of the 2003 ACM symposium on Applied computing
Year:
2003

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Abstract

We present a treecode algorithm for efficiently computing the real space part of Ewald summation in periodic dipolar systems. The algorithm uses multipole expansion in Cartesian coordinates to approximate the real space interaction between a dipole and a distant cluster of dipoles. The necessary Taylor coefficients are computed efficiently using recurrence relations. Two divide-and-conquer evaluation procedures are described. Test results are presented for systems of randomly generated dipoles.