A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling.

Abstract

Understanding charge transport processes at a molecular level is currently hindered by a lack of appropriate models for incorporating nonperiodic, anisotropic electric fields in molecular dynamics (MD) simulations. In this work, we develop a model for including electric fields in MD using an atomistic-to-continuum framework. This framework provides the… (More)
DOI: 10.1021/ct100727g

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Cite this paper

@article{Templeton2011ALE, title={A Long-Range Electric Field Solver for Molecular Dynamics Based on Atomistic-to-Continuum Modeling.}, author={Jeremy A. Templeton and Reese E. Jones and Jonathan W. Lee and Jonathan A. Zimmerman and Bryan M. Wong}, journal={Journal of chemical theory and computation}, year={2011}, volume={7 6}, pages={1736-49} }