title: Computing the Coulomb interaction in inhomogeneous dielectric media via a local electrostatics lattice algorithm.
abstract: 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.
authors.affiliation: Institut für Computerphysik, Universität Stuttgart, Allmandring 3, 70569 Stuttgart, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Fahrenberger
authors.affiliation: Institut für Computerphysik, Universität Stuttgart, Allmandring 3, 70569 Stuttgart, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Holm