Manu: added some thoughts about the interacting case
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@ -514,7 +514,36 @@ In this simple example, ignoring the single excitation is fine. However,
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considering $1/2\leq \ew{}\leq 1$ is meaningless. Of course, if we
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employ approximate ground-state-based density-functional potentials and
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manage to converge the KS wavefunctions, one may obtain something
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interesting. But I have no idea how meaningful such a solution is.
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interesting. But I have no idea how meaningful such a solution is.\\
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In the interacting case, the bi-ensemble (with the double excitation
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only) energy reads
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\beq
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%\begin{split}
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E^{\ew{}}\left(\Delta
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v\right)&=&(1-\ew{})E_0\left(\Delta
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v\right)+\ew{}E_2\left(\Delta
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v\right)
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\nonumber
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\\
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&=&(1-\ew{})E_0\left(\Delta
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v\right)+\ew{}\Big(2U-E_0\left(\Delta
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v\right)-E_1\left(\Delta
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v\right)\Big)
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\nonumber
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\\
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&=&(1-2\ew{})E_0\left(\Delta
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v\right)-\ew{}E_1\left(\Delta
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v\right)+2U\ew{}.
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%\end{split}
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\eeq
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In the vicinity of the symmetric regime ($\Delta
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v=0$), the excited-state energy is $E_1\left(\Delta
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v\right)\approx U$. In this case, the ensemble energy is concave if
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$\ew{}\leq 1/2$. One should check if $(1-2\ew{})E_0\left(\Delta
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v\right)-\ew{}E_1\left(\Delta
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v\right)$ remains concave away from this regime (I see no reason why it
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should be).
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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%%% COMPUTATIONAL DETAILS %%%
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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