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 - <p style="text-align: justify;">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.</p>