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- W2015742013 abstract "Abstract The semiclassical approach developed for non-equilibrium quantum transport in molecular junctions [J. Chem. Phys. 134, 164103 (2011)] is extended to include inelastic effects. The many-body Hamiltonian describing a quantum dot coupled to the non-interacting leads and to a phonon bath is mapped onto a classical model that preserves the fermionic character of electrons and the bosonic character of the phonons. Comparisons with a numerically exact real-time path integral approach generated for the non-equilibrium Holstein model reveal that a semiclassical treatment of inelastic transport provides a quantitative description of the dynamics at short times and at steady state for a wide range of electron–phonon couplings at different bias potentials. The approach opens up the possibility of treating inelastic tunnelling in complex models that remain far from the reach of fully quantum approaches – for example, when anharmonic effects play an essential role in the non-equilibrium dynamics. Keywords: molecular electronicsquantum transportmolecular dynamicssemiclassical dynamics Acknowledgements Bill Miller has been a pioneer of the field of semiclassical dynamics. Much of his work has influenced this paper. It is a pleasure to dedicate this work in his honour. This work was supported by the US-Israel Binational Science Foundation and by the FP7 Marie Curie IOF project HJSC. GC is grateful to the Azrieli Foundation for the award of an Azrieli Fellowship." @default.
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- W2015742013 date "2012-05-10" @default.
- W2015742013 modified "2023-09-23" @default.
- W2015742013 title "A semiclassical model for the non-equilibrium quantum transport of a many-electron Hamiltonian coupled to phonons" @default.
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- W2015742013 doi "https://doi.org/10.1080/00268976.2012.665505" @default.
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