done with discussion
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@ -1273,15 +1273,15 @@ drastically.
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%correlation is strong. It is not clear to me which integral ($W_{01}?$)
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%drives the all thing.\\}
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It is important to note that, even though the GIC removes the explicit
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quadratic \manu{Hx} terms from the ensemble energy, a non-negligible curvature
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remains in the GIC-eLDA ensemble energy \manu{when the electron
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correlation is strong}. \manu{This is due to
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\textit{(i)} the correlation eLDA
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quadratic Hx terms from the ensemble energy, a non-negligible curvature
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remains in the GIC-eLDA ensemble energy when the electron
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correlation is strong. This is due to
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(i) the correlation eLDA
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functional, which contributes linearly (or even quadratically) to the individual
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energies [see Eqs.~\eqref{eq:Taylor_exp_ind_corr_ener_eLDA} and
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\eqref{eq:Taylor_exp_DDisc_term}], and \textit{(ii)} the optimization of the
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ensemble KS orbitals in the presence of ghost-interaction errors {[see
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Eqs.~\eqref{eq:min_with_HF_ener_fun} and \eqref{eq:WHF}]}}.
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\eqref{eq:Taylor_exp_DDisc_term}], and (ii) the optimization of the
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ensemble KS orbitals in the presence of ghost-interaction errors [see
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Eqs.~\eqref{eq:min_with_HF_ener_fun} and \eqref{eq:WHF}].
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%However, this orbital-driven error is small (in our case at
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%least) \trashEF{as the correlation part of the ensemble KS potential $\delta
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%\E{c}{\bw}[\n{}{}] /\delta \n{}{}(\br{})$ is relatively small compared
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@ -1335,13 +1335,13 @@ The reverse is observed for the second excited state.
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\includegraphics[width=\linewidth]{EvsL_5}
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\caption{
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\label{fig:EvsL}
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Excitation energies (multiplied by $L^2$) associated with the single excitation $\Ex{}{(1)}$ (bottom) and double excitation $\Ex{}{(2)}$ (top) of 5-boxium for various methods and box length $L$.
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Excitation energies (multiplied by $L^2$) associated with the single excitation $\Ex{}{(1)}$ (bottom) and double excitation $\Ex{}{(2)}$ (top) of 5-boxium for various methods and box lengths $L$.
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Graphs for additional values of $\nEl$ can be found as {\SI}.
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}
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\end{figure}
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%%% %%% %%%
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Figure \ref{fig:EvsL} reports the excitation energies (multiplied by $L^2$) for various methods and box sizes in the case of 5-boxium (\ie, $\nEl = 5$).
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Figure \ref{fig:EvsL} reports the excitation energies (multiplied by $L^2$) for various methods and box lengths in the case of 5-boxium (\ie, $\nEl = 5$).
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Similar graphs are obtained for the other $\nEl$ values and they can be found in the {\SI} alongside the numerical data associated with each method.
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For small $L$, the single and double excitations can be labeled as
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``pure'', as revealed by a thorough analysis of the FCI wavefunctions.
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@ -1541,15 +1541,12 @@ shown).\\
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Finally, in Fig.~\ref{fig:EvsN_DD}, we report the same quantities as a function of the electron number for a box of length $8\pi$ (\ie, in the strong correlation regime).
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The difference between the solid and dashed curves
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undoubtedly show that \trashEF{, even in the strong correlation regime,}
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\manu{Manu: in the light of what we already discussed, we expect the
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derivative to be important in the strongly correlated regime so the
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sentence "even in ..." is useless (that's why I would remove it)} the
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undoubtedly show that the
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correlation ensemble derivative has a rather significant impact on the double
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excitation (around $10\%$) with a slight tendency of worsening the excitation energies
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in the case of equal weights, as the number of electrons
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increases. It has a rather large influence \manu{(which decreases with the
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number of electrons)} on the single
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increases. It has a rather large influence (which decreases with the
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number of electrons) on the single
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excitation energies obtained in the zero-weight limit, showing once
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again that the usage of equal weights has the benefit of significantly reducing the magnitude of the correlation ensemble derivative.
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