Molecular Conductance from Ab Initio Calculations: Self Energies and Absorbing Boundary Conditions
| dc.creator | Evers, F. | |
| dc.creator | Arnold, A. | |
| dc.date | 2006-11-15 | |
| dc.date.accessioned | 2026-07-07T07:31:20Z | |
| dc.date.available | 2026-07-07T07:31:20Z | |
| dc.description | 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. | |
| dc.description | Lecture notes summerschool ``Nano-Electronics'', Bad Herrenalb September 1-4 2005; to appear in CFN Lectures on Functional Nanostructures, Vol. II, ``Nano-Electronics'', Springer Lecture Notes in Physics (2006) | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0611401 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0611401 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/118718 | |
| dc.subject | Mesoscale and Nanoscale Physics | |
| dc.title | Molecular Conductance from Ab Initio Calculations: Self Energies and Absorbing Boundary Conditions | |
| dc.type | text |