From a local Green function to molecular charge transport

URN to cite this document:: urn:nbn:de:bvb:355-epub-17388

Albrecht, Martin ; Schnurpfeil, Alexander ; Cuniberti, Gianaurelio

Preview

PDF
(165kB)

Date of publication of this fulltext: 05 Aug 2009 13:32

Alternative links to fulltext:DOI Arxiv Publisher

Details

Preview

Export bibliographical data

Abstract

A local-orbital based {\it ab initio} approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an incremental scheme, rendering the procedure feasible, while at the same time physical insight into different local correlation contributions is obtained. ...