@article{1ecc7bb823104f4f93f0c55c92e77bc4,
title = "Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems",
abstract = "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 H{\"u}ckel 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.",
author = "Tamar Zelovich and Thorsten Hansen and Liu, {Zhen Fei} and Neaton, {Jeffrey B.} and Leeor Kronik and Oded Hod",
note = "Publisher Copyright: {\textcopyright} 2017 Author(s).",
year = "2017",
month = mar,
day = "7",
doi = "10.1063/1.4976731",
language = "אנגלית",
volume = "146",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "9",
}