Coulomb Interactions via Local Dynamics: A Molecular--Dynamics Algorithm
arXiv:cond-mat/0406223 · doi:10.1088/0953-8984/16/38/017
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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References in corpus (6)
- How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines
- How to mesh up Ewald sums (II): An accurate error estimate for the P3M algorithm
- Local Simulation Algorithms for Coulomb Interaction
- Screening of Hydrodynamic Interactions in Semidilute Polymer Solutions: A Computer Simulation Study
- Local Molecular Dynamics with Coulombic Interaction
- Dynamics of a Local Algorithm for Simulating Coulomb Interactions
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