Bridging steady-state and time-domain descriptions of molecular electron transport
Abstract
Electron transmission from an input electrode, through a molecular system, to an output electrode has been widely studied using the steady-state non-equilibrium Green's function (NEGF) method. Recently, the wave packet method, which provides access to the transient dynamics of electrons as well as internal molecular degrees of freedom, has been employed to investigate enantiospecific electron transport through chiral molecules. In this work, we derive the quantitative relation between the transmission of a finite-size wave packet and the energy-resolved NEGF transmission, showing that the former corresponds to a spectral average of the latter weighted by the wave packet energy distribution. Exploiting this correspondence, we construct non-Gaussian auxiliary wave packets whose spectral weight encodes the Landauer energy-window, allowing current-voltage characteristics to be obtained directly from time propagation. We further show that the correspondence extends to spin-resolved transport in a spin-phonon model of chirality-induced spin selectivity.
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BibTeX
@misc{lacroix2026bridging,
title = {{Bridging steady-state and time-domain descriptions of molecular electron transport}},
author = {Thibaut Lacroix and Namgee Cho and Clemens Vittmann and James Lim and Susana F. Huelga and Martin B. Plenio},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.11684},
eprint = {2609.11684},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.11684},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Bridging steady-state and time-domain descriptions of molecular electron transport
AU - Thibaut Lacroix
AU - Namgee Cho
AU - Clemens Vittmann
AU - James Lim
AU - Susana F. Huelga
AU - Martin B. Plenio
PY - 2026
DA - 2026/09/10
PB - arXiv
DO - 10.48550/arxiv.2609.11684
UR - https://arxiv.org/abs/2609.11684
AB - Electron transmission from an input electrode, through a molecular system, to an output electrode has been widely studied using the steady-state non-equilibrium Green's function (NEGF) method. Recently, the wave packet method, which provides access to the transient dynamics of electrons as well as internal molecular degrees of freedom, has been employed to investigate enantiospecific electron transport through chiral molecules. In this work, we derive the quantitative relation between the transmission of a finite-size wave packet and the energy-resolved NEGF transmission, showing that the former corresponds to a spectral average of the latter weighted by the wave packet energy distribution. Exploiting this correspondence, we construct non-Gaussian auxiliary wave packets whose spectral weight encodes the Landauer energy-window, allowing current-voltage characteristics to be obtained directly from time propagation. We further show that the correspondence extends to spin-resolved transport in a spin-phonon model of chirality-induced spin selectivity.
ER -