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| PDF - Eingereichte Version arXiv PDF (20.10.2012) (1MB) |
- URN zum Zitieren dieses Dokuments:
- urn:nbn:de:bvb:355-epub-248892
- DOI zum Zitieren dieses Dokuments:
- 10.5283/epub.24889
Zusammenfassung
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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