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A reduced-order modeling approach for electron transport in molecular junctions.

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To describe non-equilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the… Click to show full abstract

To describe non-equilibrium transport processes in a quantum device with infinite baths, we propose to formulate the problems as a reduced-order problem. Starting with the Liouville-von Neumann equation for the density-matrix, the reduced-order technique yields a finite system with open boundary conditions. We show that with appropriate choices of subspaces, the reduced model can be obtained systematically from the Petrov-Galerkin projection. The self-energy associated with the bath emerges naturally. The results from the numerical experiments indicate that the reduced models are able to capture both the transient and steady states.

Keywords: reduced order; approach electron; order; transport; modeling approach; order modeling

Journal Title: Journal of chemical theory and computation
Year Published: 2020

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