Quasiparticle correction for electronic transport in molecular wires |
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| Authors: | Alessio Gagliardi Thomas A Niehaus Thomas Frauenheim Alessandro Pecchia Aldo Di Carlo |
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| Affiliation: | (1) Bremen Center for Computational Material Science, University of Bremen, 28359 Bremen, Germany;(2) Department of Electronics Engineering, University of Rome ‘Tor Vergata’, Via del Politecnico 1, 00133 Roma, Italy |
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| Abstract: | In this paper we present calculations of ballistic transport in molecular wires. The calculations are performed using an approximated
version of the GW correction in the plasmon-pole framework, which is used to improve the starting Density Functional Theory energy spectrum
of the molecule between metallic leads. We show that this correction reduces the error of the correlation part for the electron
energy. Finally a model with complex bands is implemented in order to get the damping regime for long polymers. |
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| Keywords: | Molecular electronics Electron-electron interaction GW Landauer-Bütticker |
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