Simulating nanoscale dielectric response.
We introduce a constrained energy functional to describe dielectric response. We demonstrate that the local functional is a generalization of the long-ranged Marcus energy. Our reformulation is used to implement a cluster Monte Carlo algorithm for the simulation of dielectric media. The algorithm avoids solving the Poisson equation and remains efficient in the presence of spatial heterogeneity, nonlinearity, and scale dependent dielectric properties.
Maggs
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Laboratoire de Physico-Chime Théorique, UMR CNRS-ESPCI 7083, 10 rue Vauquelin, 75231 Paris Cedex 05, France.
Everaers
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