Manu: III A

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Emmanuel Fromager 2020-03-11 17:38:45 +01:00
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@ -1023,22 +1023,23 @@ is the eLDA correlation ensemble derivative contribution to the $I$th excitation
Most of the standard local and semi-local density-functional approximations rely on the infinite uniform electron gas model (also known as jellium). \cite{ParrBook, Loos_2016}
One major drawback of the jellium paradigm, when it comes to develop density-functional approximations for ensembles, is that the ground and excited states are not easily accessible like in a molecule. \cite{Gill_2012, Loos_2012, Loos_2014a, Loos_2014b, Agboola_2015, Loos_2017a}
Moreover, because the infinite uniform electron gas model is a metal, it is gapless, which means that both the fundamental and optical gaps are zero.
From this point of view, using finite finite uniform electron gases, \cite{Loos_2011b,
From this point of view, using finite uniform electron gases, \cite{Loos_2011b,
Gill_2012} which have, like an atom, discrete energy levels and non-zero
gaps, can be seen as more relevant in this context. \cite{Loos_2014a, Loos_2014b, Loos_2017a}
However, an obvious drawback of using finite uniform electron gases is that the resulting density-functional approximation for ensemble
However, an obvious drawback of using finite uniform electron gases is
that the resulting density-functional approximation for ensembles
will inexorably depend on the number of electrons in the finite uniform electron gas (see below).
Here, we propose to construct a weight-dependent eLDA for the
calculations of excited states in 1D systems by combining finite uniform electron gases with the
calculation of excited states in 1D systems by combining finite uniform electron gases with the
usual infinite uniform electron gas.
As a finite uniform electron gas, we consider the ringium model in which electrons move on a perfect ring (\ie, a circle) but interact \textit{through} the ring. \cite{Loos_2012, Loos_2013a, Loos_2014b}
The most appealing feature of ringium regarding the development of
functionals in the context of eDFT is the fact that both ground- and
functionals in the context of GOK-DFT is the fact that both ground- and
excited-state densities are uniform, and therefore {\it equal}.
As a result, the ensemble density will remain constant (and uniform) as the ensemble weights vary.
This is a necessary condition for being able to model the ensemble
correlation derivatives with respect to the weights [last term
This is a necessary condition for being able to model the
correlation ensemble derivatives [last term
on the right-hand side of Eq.~\eqref{eq:exact_ener_level_dets}].
Moreover, it has been shown that, in the thermodynamic limit, the ringium model is equivalent to the ubiquitous infinite uniform electron gas paradigm. \cite{Loos_2013,Loos_2013a}
Let us stress that, in a finite uniform electron gas like ringium, the interacting and