The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction

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The green's function density functional tight-binding (gDFTB) method for molecular electronic conduction

A review is presented of the nonequilibrium Green's function (NEGF) method "gDFTB" for evaluating elastic and inelastic conduction through single molecules employing the density functional tight-binding (DFTB) electronic structure method. This focuses on the possible advantages that D...

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Bibliographic Details
Main Authors:	Reimers, J., Solomon, G., Gagliardi, A., Bilic, Ante, Hush, N., Frauenheim, T., Di Carlo, A., Pecchia, A.
Format:	Journal Article
Published:	American Chemical Society 2007
Online Access:	http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2007/111/i26/pdf/jp070598y.pdf http://hdl.handle.net/20.500.11937/25771

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