Uniform Electron Gas under an External Bias: The Generalized Thomas-Fermi-Dirac Model and the Dual-Mean-Field Theory
Year: 2014
Author: Chun Zhang
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 2 : pp. 95–99
Abstract
The uniform electron gas placed between two reservoirs is used as a model system for molecular junctions under an external bias. The energetics of the electron gas are calculated by generalizing the Thomas-Fermi-Dirac (TFD) model to nonequilibrium cases. We show that when the bias voltage is not zero, the first Hohenberg-Kohn (HK) theorem breaks down, and energies of the electron gas can be determined by the total electron density together with the density of nonequilibrium electrons, supporting the dual-mean-field (DMF) theory recently proposed by us [J. Chem. Phys. 139, (2013) 191103]. The generalization of TFD functionals to DMF ones is also discussed.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.111813.120613a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 2 : pp. 95–99
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 5
Keywords: molecular electronics density functional theory (DFT) dual mean field theory Thomas-Fermi-Dirac (TFD) model.
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