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

摘要

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