Many-body localized molecular orbital approach to molecular transport

URN to cite this document:: urn:nbn:de:bvb:355-epub-248892
DOI to cite this document:: 10.5283/epub.24889

Ryndyk, Dmitry A. ; Donarini, Andrea ; Grifoni, Milena ; Richter, Klaus

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Date of publication of this fulltext: 12 Jul 2012 10:52

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Abstract

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 ...