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• W2019718837 abstract "We describe a rigorous and yet computationally simple way of calculating conductance properties of molecular conductors, using self-energy matrices to partition the overall structure into a molecular device and contacts. The standard methods of quantum chemistry are combined self-consistently with a nonequilibrium Green's function formalism to describe transport in an open system under bias. We employ our method to demonstrate the transition between two limiting cases of molecular conduction: metallic conduction in a gold nanowire and resonant conduction in a phenyl dithiol molecule." @default.
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• W2019718837 date "2001-10-26" @default.
• W2019718837 modified "2023-10-10" @default.
• W2019718837 title "Unified description of molecular conduction: From molecules to metallic wires" @default.
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• W2019718837 doi "https://doi.org/10.1103/physrevb.64.201403" @default.
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