very minor modifs in Sec III which is awesome
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@ -927,14 +927,14 @@ Here, we will consider the most simple ringium system featuring electronic corre
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The present weight-dependent eDFA is specifically designed for the
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calculation of excited-state energies within GOK-DFT.
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In order to take into account both single and double excitations simultaneously, we consider a three-state ensemble including:
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To take into account both single and double excitations simultaneously, we consider a three-state ensemble including:
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(i) the ground state ($I=0$), (ii) the first singly-excited state ($I=1$), and (iii) the first doubly-excited state ($I=2$) of the (spin-polarized) two-electron ringium system.
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All these states have the same (uniform) density $\n{}{} = 2/(2\pi R)$, where $R$ is the radius of the ring where the electrons are confined.
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\titou{To ensure the GOK variational principle, \cite{Gross_1988a} the
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triensemble weights must fulfil the following conditions: \cite{Deur_2019}
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$0 \le \ew{2} \le 1/3$ and $\ew{2} \le \ew{1} \le (1-\ew{2})/2$, where $\ew{1}$ and $\ew{2}$ are the weights associated with the singly- and doubly-excited states, respectively.}
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All these states have the same (uniform) density $\n{}{} = 2/(2\pi R)$, where $R$ is the radius of the ring on which the electrons are confined.
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We refer the interested reader to Refs.~\onlinecite{Loos_2012, Loos_2013a, Loos_2014b} for more details about this paradigm.
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Generalization to a larger number of states is straightforward and is left for future work.
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To ensure the GOK variational principle, \cite{Gross_1988a} the
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triensemble weights must fulfil the following conditions: \cite{Deur_2019}
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{$0 \le \ew{2} \le 1/3$ and $\ew{2} \le \ew{1} \le (1-\ew{2})/2$}.
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%The constraint in \titou{red} is wrong. If $\ew{2}=0$, you should be allowed
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%to consider an equi-bi-ensemble
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%for which $\ew{1}=1/2$. This possibility is excluded with your
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@ -992,7 +992,7 @@ Combining these, one can build the following three-state weight-dependent correl
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\begin{equation}
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\label{eq:ecw}
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%\e{c}{\bw}(\n{}{})
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\tilde{\epsilon}_{\rm c}^\bw(n)= (1-\ew{1}-\ew{2}) \e{c}{(0)}(\n{}{}) + \ew{1} \e{c}{(1)}(\n{}{}) + \ew{2} \e{c}{(2)}(\n{}{}).
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\Tilde{\epsilon}_{\rm c}^\bw(n)= (1-\ew{1}-\ew{2}) \e{c}{(0)}(\n{}{}) + \ew{1} \e{c}{(1)}(\n{}{}) + \ew{2} \e{c}{(2)}(\n{}{}).
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\end{equation}
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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@ -1005,7 +1005,7 @@ The weight-dependence of the correlation functional is then carried exclusively
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Following this simple strategy, which can be further theoretically justified by the generalized adiabatic connection formalism for ensembles (GACE) originally derived by Franck and Fromager, \cite{Franck_2014} we propose to \emph{shift} the two-electron-based eDFA defined in Eq.~\eqref{eq:ecw} as follows:
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\begin{equation}
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\label{eq:becw}
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\tilde{\epsilon}_{\rm c}^\bw(n)\rightarrow{\e{c}{\bw}(\n{}{})} = (1-\ew{1}-\ew{2}) \be{c}{(0)}(\n{}{}) + \ew{1} \be{c}{(1)}(\n{}{}) + \ew{2} \be{c}{(2)}(\n{}{}),
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\Tilde{\epsilon}_{\rm c}^\bw(n)\rightarrow{\e{c}{\bw}(\n{}{})} = (1-\ew{1}-\ew{2}) \be{c}{(0)}(\n{}{}) + \ew{1} \be{c}{(1)}(\n{}{}) + \ew{2} \be{c}{(2)}(\n{}{}),
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\end{equation}
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where
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\begin{equation}
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@ -1092,7 +1092,7 @@ In order to test the present eLDA functional we perform various sets of calculat
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To get reference excitation energies for both the single and double excitations, we compute full configuration interaction (FCI) energies with the Knowles-Handy FCI program described in Ref.~\onlinecite{Knowles_1989}.
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For the single excitations, we also perform time-dependent LDA (TDLDA)
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calculations [\ie, TDDFT with the LDA functional defined in Eq.~\eqref{eq:LDA}].
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\titou{Its Tamm-Dancoff approximation (TDA) version is also considered.} \cite{Dreuw_2005}
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\titou{Its Tamm-Dancoff approximation version (TDA-TDLDA) is also considered.} \cite{Dreuw_2005}
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Concerning the ensemble calculations, two sets of weight are tested: the zero-weight
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(ground-state) limit where $\bw = (0,0)$ and the
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