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