Volume 5, Issue 2
Uniform Electron Gas under an External Bias: The Generalized Thomas-Fermi-Dirac Model and the Dual-Mean-Field Theory

Chun Zhang

J. At. Mol. Sci., 5 (2014), pp. 95-99.

Published online: 2014-05

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  • 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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@Article{JAMS-5-95, author = {Zhang , Chun}, title = {Uniform Electron Gas under an External Bias: The Generalized Thomas-Fermi-Dirac Model and the Dual-Mean-Field Theory}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.111813.120613a}, url = {http://global-sci.org/intro/article_detail/jams/8304.html} }
TY - JOUR T1 - Uniform Electron Gas under an External Bias: The Generalized Thomas-Fermi-Dirac Model and the Dual-Mean-Field Theory AU - Zhang , Chun JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 95 EP - 99 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.111813.120613a UR - https://global-sci.org/intro/article_detail/jams/8304.html KW - molecular electronics, density functional theory (DFT), dual mean field theory, Thomas-Fermi-Dirac (TFD) model. AB -

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.

Zhang , Chun. (2014). Uniform Electron Gas under an External Bias: The Generalized Thomas-Fermi-Dirac Model and the Dual-Mean-Field Theory. Journal of Atomic and Molecular Sciences. 5 (2). 95-99. doi:10.4208/jams.111813.120613a
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