Manu: saving work in the discussion (Fig. 2).
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@ -1290,7 +1290,7 @@ ensemble KS orbitals in the presence of GIE {[see Eqs.~\eqref{eq:min_with_HF_ene
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Figure \ref{fig:EIvsW} reports the behavior of the three KS-eLDA individual energies as functions of the weights.
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\manu{
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We first notice that, unlike in the exact theory, we do not obtain
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Unlike in the exact theory, we do not obtain
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straight horizontal lines when plotting these
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energies, which is in agreement with
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the curvature of the GIC-eLDA ensemble energy discussed previously. Interestingly, the
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@ -1300,13 +1300,12 @@ We see for example that, within the biensemble [$w_2=0$], the energy of
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the ground state increases with the first-excited-state weight $w_1$, thus showing that we
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``deteriorate'' this state a little by optimizing the orbitals also for
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the first excited state. The reverse actually occurs in the triensemble
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as $w_2$ increases. In most cases, the variations in the ensemble
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weights are essentially
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linear, as expected from the Taylor expansion in
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Eq.~(\ref{eq:Taylor_exp_ind_corr_ener_eLDA}) and the expression in
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Eq.~(\ref{eq:eLDA}) of the ensemble correlation energy per particle in
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eLDA. As the correlation increases, the weight dependence of the first
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excitation energy is reduced. On the other hand, switching from a bi- to a tri-ensemble
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as $w_2$ increases. The variations in the ensemble
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weights are essentially linear or quadratic. They are induced by the
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eLDA functional, as readily seen from
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Eqs.~(\ref{eq:Taylor_exp_ind_corr_ener_eLDA}) and
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\eqref{eq:Taylor_exp_DDisc_term}. In the biensemble, the weight dependence of the first
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excitation energy is reduced as the correlation increases. On the other hand, switching from a bi- to a triensemble
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systematically enhances the weight dependence, due to the lowering of the
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ground-state energy in this case, as $w_2$ increases.
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The reverse is observed for the second excitation energy.
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