Ab initio GW electron-electron interaction effects in Quantum Transport

TL;DR

This paper introduces an ab initio GW-based method for quantum transport in nanoscale systems, capturing electronic correlations and improving upon DFT approaches, with application to gold chains showing better experimental agreement.

Contribution

The paper develops a non-equilibrium Green's function approach incorporating GW quasiparticle corrections for more accurate quantum transport calculations.

Findings

Conductance profile is reduced compared to DFT.

Method captures diffusion and loss-of-coherence effects.

Results agree with experimental conductance measurements.

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.