Ryndyk, Dmitry A. and Donarini, Andrea and Grifoni, Milena and Richter, Klaus (2013) Many-body localized molecular orbital approach to molecular transport. Physical Review B (PRB) 88 (8), 085404.
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An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...
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|Date:||5 August 2013|
|Institutions:||Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni|
Physics > Institute of Theroretical Physics > Chair Professor Richter > Group Klaus Richter
|Projects:||SPP 1243: Quantum transport at the molecular scale, SFB 689: Spinphänomene in reduzierten Dimensionen, EXC 1056: Center for Advancing Electronics Dresden (cfAED)|
|Dewey Decimal Classification:||500 Science > 530 Physics|
|Refereed:||No, this version has not been refereed yet (as with preprints)|
|Created at the University of Regensburg:||Yes|
|Deposited on:||12 Jul 2012 10:52|
|Last modified:||15 Jul 2016 14:08|