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 av...

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Veröffentlicht in:Physical review letters 2006-06, Vol.96 (23), p.230603-230603, Article 230603
Hauptverfasser: Maggs, A C, Everaers, R
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.96.230603