Ab initio GW electron-electron interaction effects in Quantum Transport

Details Ab initio GW electron-electron interaction effects in Quantum Transport Ab initio GW electron-electron interaction effects in Quantum Transport

2006-11-15

arxiv.org/abs/cond-mat/0611404v1

Phys. Rev. B 75, 075102 (2007)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 4 figures, refused by PRL

Scientific paper

10.1103/PhysRevB.75.075102

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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