title: P3M algorithm for dipolar interactions.
abstract: An extension to the P(3)M 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 a standard dipolar-Ewald summation methods shows a performance crossover from the Ewald method to the dipolar P(3)M 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. Finally, a test comparing point-dipole-based and charged-pair based models shows that point-dipole-based models exhibit a better performance than charged-pair based models.
authors.affiliation: Frankfurt Institute for Advanced Studies, Goethe-Universität, Ruth-Moufang Str. 1, 60438 Frankfurt am Main, Germany. jcerda@fias.uni-frankfurt.de
authors.forename: Juan J
authors.initials: JJ
authors.lastname: Cerdà
authors.forename: V
authors.initials: V
authors.lastname: Ballenegger
authors.forename: O
authors.initials: O
authors.lastname: Lenz
authors.forename: C
authors.initials: C
authors.lastname: Holm