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Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems

  • Author(s): Zelovich, T
  • Hansen, T
  • Liu, ZF
  • Neaton, JB
  • Kronik, L
  • Hod, O
  • et al.

Published Web Location

https://doi.org/10.1063/1.4976731
Abstract

© 2017 Author(s). A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927-2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same lead model. The performance of the method is demonstrated via tight-binding and extended Hückel calculations of simple junction models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of "black-box" algorithms to simulate electron dynamics in open quantum systems out of equilibrium.

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