Current Profiles of Molecular Nanowires; DFT Green Function Representation
Mesoscale and Nanoscale Physics
2009-11-10 v1 Strongly Correlated Electrons
Abstract
The Liouville-space Green function formalism is used to compute the current density profile across a single molecule attached to electrodes. Time ordering is maintained in real, physical, time, avoiding the use of artificial time loops and backward propagations. Closed expressions for molecular currents, which only require DFT calculations for the isolated molecule, are derived to fourth order in the molecule/electrode coupling.
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Cite
@article{arxiv.cond-mat/0402110,
title = {Current Profiles of Molecular Nanowires; DFT Green Function Representation},
author = {Oleg Berman and Shaul Mukamel},
journal= {arXiv preprint arXiv:cond-mat/0402110},
year = {2009}
}
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21 pages