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Coulomb Interactions via Local Dynamics: A Molecular--Dynamics Algorithm

Igor Pasichnyk·Burkhard Duenweg
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Abstract

We derive and describe in detail 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.

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Igor Pasichnyk, Burkhard Duenweg. 2004-06-09. Coulomb Interactions via Local Dynamics: A Molecular--Dynamics Algorithm. https://doi.org/10.1088/0953-8984%2F16%2F38%2F017

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