Journal
CHEMICAL PHYSICS
Volume 329, Issue 1-3, Pages 266-275Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2006.06.041
Keywords
density functional theory; molecular electronics; electron correlation
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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.
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