Non-equilibrium GW approach to quantum transport in nano-scale contacts

Abstract

Correlation effects within the GW approximation have been incorporated into the Keldysh non-equilibrium transport formalism. We show that GW describes the Kondo effect and the zero-temperature transport properties of the Anderson model fairly well. Combining the GW scheme with density functional theory and a Wannier function basis set, we illustrate the impact of correlations by computing the I-V characteristics of a hydrogen molecule between two Pt chains. Our results indicate that self-consistency is fundamental for the calculated currents, but that it tends to wash out satellite structures in the spectral function.

5 pages, 4 figures

References in corpus (2)

• Fully self-consistent GW calculations for atoms and molecules
• Conserving Approximations in Time-Dependent Density Functional Theory

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