Berlin 2005 – wissenschaftliches Programm
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DY: Dynamik und Statistische Physik
DY 42: Statistical Physics (General) II
DY 42.2: Vortrag
Dienstag, 8. März 2005, 14:30–14:45, TU H3010
Coulomb Interactions via Local Dynamics: A Molecular Dynamics Algorithm Rejuvenating the Ether — •Burkhard Dünweg1 and Igor Pasichnyk2 — 1Max-Planck-Institut für Polymerforschung, Mainz — 2Max-Planck-Institut für Physik komplexer Systeme, Dresden
We derive and describe a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics version of the method and show that it is intimately related to the Car-Parrinello approach, while being equivalent to solving Maxwell’s equations with freely adjustable speed of light. Unphysical self-energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green’s function. The method can be straightforwardly parallelized using standard domain decomposition. Some preliminary benchmark results are presented.