Multilayer Multiconfiguration Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering-State Representation
Wang H, Thoss M (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Publisher: American Chemical Society
URI: http://pubs.acs.org/doi/abs/10.1021/jp401464b
DOI: 10.1021/jp401464b
Abstract
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled electron transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the Hamiltonian in terms of the scattering states of the underlying electronic Hamiltonian is used. It is found that with an appropriate choice of the scattering states the artificial electron correlation present in the original representation of the model is greatly reduced. This allows efficient simulation of the steady-state currents in a wide physical parameter space, which is demonstrated by several numerical examples. © 2013 American Chemical Society.
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APA:
Wang, H., & Thoss, M. (2013). Multilayer Multiconfiguration Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering-State Representation. Journal of Physical Chemistry A. https://doi.org/10.1021/jp401464b
MLA:
Wang, Haobin, and Michael Thoss. "Multilayer Multiconfiguration Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering-State Representation." Journal of Physical Chemistry A (2013).
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