Electron transport in molecular devices
Citation:
Cormac Toher, 'Electron transport in molecular devices', [thesis], Trinity College (Dublin, Ireland). School of Physics, 2008, pp 182Download Item:
Abstract:
The study of electronic transport in molecular devices is one of much research interest,
with potential applications in a range of different fields. These devices have been
experimentally constructed using many different techniques, and also modelled using
several computational methods. The method most commonly used to perform such
calculations is the non-equilibrium Green's function formalism combined with density
functional theory (DFT). However, DFT calculations based on local exchange and
correlation functionals contain self-interaction errors. The primary purpose of this
work is to investigate the effects of these errors on electronic transport calculations.
We describe the origin of the self-interaction error in DFT, as well as its consequences
including the absence of the derivative discontinuity in approximate local exchange correlation potentials. Exact and approximate self-interaction corrections to remove
these errors are also described.
Author: Toher, Cormac
Advisor:
Sanvito, StefanoPublisher:
Trinity College (Dublin, Ireland). School of PhysicsNote:
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Full text availableKeywords:
Physics, Ph.D., Ph.D. Trinity College DublinMetadata
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