Open Access Nano Express

Particle-based simulation of charge transport in discrete-charge nano-scale systems: the electrostatic problem

Claudio Berti1*, Dirk Gillespie2, Robert S Eisenberg2 and Claudio Fiegna1

Author affiliations

1 ARCES, University of Bologna and IUNET, Via Venezia 260, 47521, Cesena, Italy

2 Department of Molecular Biophysics and Physiology, Rush University Medical Center, Chicago, IL, USA

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Citation and License

Nanoscale Research Letters 2012, 7:135  doi:10.1186/1556-276X-7-135

Published: 16 February 2012

Abstract

The fast and accurate computation of the electric forces that drive the motion of charged particles at the nanometer scale represents a computational challenge. For this kind of system, where the discrete nature of the charges cannot be neglected, boundary element methods (BEM) represent a better approach than finite differences/finite elements methods. In this article, we compare two different BEM approaches to a canonical electrostatic problem in a three-dimensional space with inhomogeneous dielectrics, emphasizing their suitability for particle-based simulations: the iterative method proposed by Hoyles et al. and the Induced Charge Computation introduced by Boda et al.