Ab initio GW electron-electron interaction effects in Quantum Transport

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 $G^0{W}^0$ 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.

5 pages, 4 figures, refused by PRL

References in corpus (3)

• Orbital Kondo effect in carbon nanotubes
• Inelastic scattering and local heating in atomic gold wires
• Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems

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