Current Profiles of Molecular Nanowires; DFT Green Function Representation

Details Current Profiles of Molecular Nanowires; DFT Green Function Representation Current Profiles of Molecular Nanowires; DFT Green Function Representation

2004-02-04

arxiv.org/abs/cond-mat/0402110v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

21 pages

Scientific paper

10.1103/PhysRevB.69.155430

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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