Molecular Conductance from Ab Initio Calculations: Self Energies and Absorbing Boundary Conditions

Details Molecular Conductance from Ab Initio Calculations: Self Energies and Absorbing Boundary Conditions Molecular Conductance from Ab Initio Calculations: Self Energies and Absorbing Boundary Conditions

2006-11-15

arxiv.org/abs/cond-mat/0611401v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Lecture notes summerschool ``Nano-Electronics'', Bad Herrenalb September 1-4 2005; to appear in CFN Lectures on Functional Nan

Scientific paper

Calculating an exact self energy for ab initio transport calculations relevant to ``Molecular Electronics'' can be troublesome. Errors or insufficient approximations made at this step are often the reason why many molecular transport studies become inconclusive. We propose a simple and efficient approximation scheme, that follows from interpreting the self energy as an absorbing boundary condition of an effective Schroedinger equation. In order to explain the basic idea, a broad introduction into the physics incorporated in these self energies is given. The method is further illustrated using a tight binding wire as a toy model. Finally, also more realistic applications for transport calculations based on the density functional theory are included.

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