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Ab initio GW electron-electron interaction effects in Quantum Transport

Pierre Darancet·Andrea Ferretti·Didier Mayou·Valerio Olevano
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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.

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Pierre Darancet, Andrea Ferretti, Didier Mayou, Valerio Olevano. 2006-11-15. Ab initio GW electron-electron interaction effects in Quantum Transport. https://doi.org/10.1103/physrevb.75.075102

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