ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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A particle–particle particle-multigrid method for long-range interactions in molecular simulations

G. Sutmann, B. Steffen.

Computer Physics Communications, 169, 343-346, (2005)


A fast method of order Ο(N) is proposed to calculate interaction energies and forces in molecular systems with open boundaries, exerted by long range Coulomb interactions. The method consists of a fast multigrid Poisson solver for the far field smooth part of the potential and a particle–particle based method for the near field contribution. Boundary conditions are calculated with a multipole expansion method. Test cases are performed for the performance of the method.

Keyword(s): multigrid; molecular dynamics; Poisson equation; compact solvers
DOI: 10.1016/j.cpc.2005.03.077
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