DFT-based calculation of Coulomb blockade in molecular junction
| dc.creator | Song, Bo | |
| dc.date | 2007-10-02 | |
| dc.date.accessioned | 2026-07-07T08:33:32Z | |
| dc.date.available | 2026-07-07T08:33:32Z | |
| dc.description | Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade regime). In this regime, the non-equilibrium Green function is usually substituted with master equation approaches, which prevents the density functional theory from describing Coulomb blockade in non-equilibrium case. Last year, we proposed an Ansatz to combine the non-equilibrium Green function technique with the equation of motion method. With help of it, Coulomb blockade was obtained by non-equilibrium Green function, and completely agrees with the master equation results [Phys. Rev. B \textbf{76}, 045408 (2007)]. Here, by the Ansatz, we show a new way to introduce Coulomb blockade correction to DFT calculation in non-equilibrium case. And the characteristics of Coulomb blockade are obtained in the calculation of a $toy$ molecule correctly. | |
| dc.description | submitted on Oct. 2, 2007 | |
| dc.identifier | https://arxiv.org/abs/0710.0475 | |
| dc.identifier | http://arxiv.org/abs/0710.0475 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/139164 | |
| dc.subject | Mesoscale and Nanoscale Physics | |
| dc.subject | Materials Science | |
| dc.title | DFT-based calculation of Coulomb blockade in molecular junction | |
| dc.type | text |