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On simulation of local fluxes in molecular junctions.

  • Author(s): Cabra, Gabriel;
  • Jensen, Anders;
  • Jensen, Anders;
  • Galperin, Michael
  • et al.

Published Web Location

https://doi.org/10.1063/1.5029252
Abstract

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

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