P 3 M algorithm for dipolar interactions

• DOI: 10.1063/1.3000389
• Publication Date: 2008-12-17T23:28:40Z
• Authors: Juan J. Cerdà; V. Ballenegger; O. Lenz; C. Holm
• Keywords: [PHYS]Physics [physics]; FOS: Physical sciences; Crystal lattices; Molecular dynamics; Computational Physics (physics.comp-ph); 01 natural sciences; Particle mesh Ewald method; Fourier analysis; 620; Interpolation; [PHYS] Physics [physics]; Descriptive statistics; Ewald summation; Electrostatics; 0103 physical sciences; Magnetic fluids; Particle-particle-particle-mesh; Physics - Computational Physics

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