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

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Standard

Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems. / Zelovich, Tamar; Hansen, Thorsten; Liu, Fulai; Neaton, Jeffrey B.; Kronik, Leeor; Hod, Oded.

I: Journal of Chemical Physics, Bind 146, Nr. 9, 092331, 2017.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Zelovich, T, Hansen, T, Liu, F, Neaton, JB, Kronik, L & Hod, O 2017, 'Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems', Journal of Chemical Physics, bind 146, nr. 9, 092331. https://doi.org/10.1063/1.4976731

APA

Zelovich, T., Hansen, T., Liu, F., Neaton, J. B., Kronik, L., & Hod, O. (2017). Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems. Journal of Chemical Physics, 146(9), [092331]. https://doi.org/10.1063/1.4976731

Vancouver

Zelovich T, Hansen T, Liu F, Neaton JB, Kronik L, Hod O. Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems. Journal of Chemical Physics. 2017;146(9). 092331. https://doi.org/10.1063/1.4976731

Author

Zelovich, Tamar ; Hansen, Thorsten ; Liu, Fulai ; Neaton, Jeffrey B. ; Kronik, Leeor ; Hod, Oded. / Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems. I: Journal of Chemical Physics. 2017 ; Bind 146, Nr. 9.

Bibtex

@article{85c5ea2c7e4c4edf9623711897f4d9f7,
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 Fulai Liu and Neaton, {Jeffrey B.} and Leeor Kronik and Oded Hod",
year = "2017",
doi = "10.1063/1.4976731",
language = "English",
volume = "146",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "9",

}

RIS

TY - JOUR

T1 - Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems

AU - Zelovich, Tamar

AU - Hansen, Thorsten

AU - Liu, Fulai

AU - Neaton, Jeffrey B.

AU - Kronik, Leeor

AU - Hod, Oded

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

U2 - 10.1063/1.4976731

DO - 10.1063/1.4976731

M3 - Journal article

AN - SCOPUS:85014487439

VL - 146

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 9

M1 - 092331

ER -

ID: 178212690