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000049307 084__ $$2WoS$$aPhysics, Mathematical
000049307 1001_ $$0P:(DE-Juel1)132274$$aSutmann, G.$$b0$$uFZJ
000049307 245__ $$aA particle-particle particle-multigrid algorithm for long range interactions in molecular systems
000049307 260__ $$aAmsterdam$$bNorth Holland Publ. Co.$$c2005
000049307 300__ $$a343 - 346
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000049307 520__ $$aA fast method of order O(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. (c) 2005 Elsevier B.V. All rights reserved.
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000049307 65320 $$2Author$$amultigrid
000049307 65320 $$2Author$$amolecular dynamics
000049307 65320 $$2Author$$aPoisson equation
000049307 65320 $$2Author$$acompact solvers
000049307 7001_ $$0P:(DE-HGF)0$$aSteffen, B.$$b1
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