Ab initio GW electron-electron interaction effects in quantum transport

Pierre Darancet*, Andrea Ferretti, Didier Mayou, Valerio Olevano

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

100 Scopus citations

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 nonequilibrium Green's function theory framework. We use an equilibrium non-self-consistent G0 W0 self-energy considering both full non-Hermiticity and dynamical effects. The method is applied to a real system, a gold monoatomic chain. With respect to DFT results, the conductance profile is modified and reduced by the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristics appear to be in agreement with experimental results.

Original languageEnglish (US)
Article number075102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number7
DOIs
StatePublished - Feb 7 2007

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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