Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm.

The local approach to computing electrostatic interactions proposed by Maggs and adapted by Rottler and Pasichnyk for molecular-dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore correct a problem of the original algorithm related to the correct treatment of the global dipole moment, provide an error estimate for the accuracy of the algorithm, and suggest a different form of the treatment of the self-energy problem. Our implementation is highly scalable on many cores, and we have validated and compared its performance against theoretical predictions and simulation data obtained by other algorithmic approaches.

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