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

Kristian S. Thygesen·Angel Rubio
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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.

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Kristian S. Thygesen, Angel Rubio. 2007-03-11. Non-equilibrium GW approach to quantum transport in nano-scale contacts. https://doi.org/10.1063/1.2565690

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