Avoiding self-repulsion in density functional description of biased molecular junctions

Citation:

Roi Baer, Livshits, Ester , and Neuhauser, Daniel . 2006. “Avoiding Self-Repulsion In Density Functional Description Of Biased Molecular Junctions”. Chem. Phys., 329, Pp. 266–275. doi:doi:10.1016/j.chemphys.2006.06.041.

Abstract:

We examine the effects of self-repulsion on the predictions of charge distribution in biased molecular junctions by the local density functional theory methods. This is done using a functional with explicit long-range exchange term effects [R. Baer, D. Neuhauser, Phys. Rev. Lett. 94 (2005) 043002]. We discuss in detail the new density functional, pointing out some of the remaining difficulties in the theory. We find that in weakly coupled junctions (the typical molecular electronics case) local-density functionals fail to describe correctly the charge distribution in the intermediate bias regime. (c) 2006 Elsevier B.V. All rights reserved.

Notes:

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