Nonequilibrium GW approach to quantum transport in nano-scale contacts

Journal of Chemical Physics 126, 91101 (2007)

Nonequilibrium GW approach to quantum transport in nano-scale contacts

K.S. Thygesen, A. Rubio

Correlation effects within the GW approximation have been incorporated into the Keldysh non-equilibrium electron transport formalism. We show that the non-equilibrium $GW$ captures the low-energy physics of the Anderson model in the Kondo regime. Then combining the $GW$ scheme with density functional theory and a Wannier function basis set, we illustrate the impact of correlations by computing the conductance of a molecular hydrogen bridge between Pt chains. Our results indicate that a self-consistent evaluation of the GW self-energy is fundamental for transport calculations.

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http://dx.doi.org/10.1063/1.2565690
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Selected for March 2008 issue of Virtual Journal of Nanoscale Science & Technology.

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