Dresden 2011 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 21: TR: Nanoelectronics III - Molecular Electronics 2

TT 21.7: Talk

Tuesday, March 15, 2011, 12:15–12:30, HSZ 301

Ab initio Anderson-Hubbard model of molecular junctions — •Dmitry Ryndyk and Klaus Richter — Institute for Theoretical Physics, University of Regensburg, Regensburg, Germany

Electron-electron interaction plays an important role in transport through single-molecule junctions, controlling a position of resonant levels and leading to Coulomb blockade and Kondo effect in the case of weak coupling to the leads. The methods of many-body theory are necessary to explain nonequilibrium correlation effects. On the other hand ab initio approach is required to take into account realistic geometry and electronic structure of molecular junctions. The task of modern theory is to combine ab initio and many-body quantum transport methods. We developed a theoretical approach to describe single-molecule junctions in terms of Anderson-Hubbard Hamiltonian in the basis of localized molecular orbitals. The matrix elements of the effective Hamiltonian are calculated by GAMESS and Firefly (former PC GAMESS) quantum chemistry codes. The transport at finite voltage is described in the framework of nonequilibrium Green function or generalized master equation approaches. The systems, to which we apply the method, include oligophenyl (benzene, biphenyl, terphenyl an other) junctions and metal-phtalocyanines.