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American Physical Society, Physical review B, 7(75)

DOI: 10.1103/physrevb.75.075102

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Ab initioGWelectron-electron interaction effects in quantum transport

Journal article published in 2007 by Pierre Darancet, Andrea Ferretti ORCID, Didier Mayou, Valerio Olevano
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic-structure into a non-equilibrium Green's function theory framework. We use an equilibrium non-selfconsistent $G^0W^0$ self-energy considering both full non-hermiticity and dynamical effects. The method is applied to a real system, a gold mono-atomic chain. With respect to DFT results, the conductance profile is modified and reduced by to the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristic appear to be in agreement with experimental results. Comment: 5 pages, 4 figures, refused by PRL