From 50377bafd6737ed360243bfe0ce2afa7363972ad Mon Sep 17 00:00:00 2001 From: Emmanuel Fromager Date: Tue, 10 Mar 2020 12:40:46 +0100 Subject: [PATCH] Manu: saving work in the discussion (Fig. 3). --- Manuscript/eDFT.tex | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index 89b968e..8c12d59 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -1324,7 +1324,8 @@ The reverse is observed for the second excitation energy. 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, $\nEl = 5$). 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. -For small $L$, the single and double excitations can be labeled as ``pure''. +For small $L$, the single and double excitations can be labeled as +``pure'', \manu{as revealed by a detailed analysis of the FCI wavefunctions}. In other words, each excitation is dominated by a sole, well-defined reference Slater determinant. However, when the box gets larger (\ie, $L$ increases), there is a strong mixing between the different excitation degrees. In particular, the single and double excitations strongly mix, which makes their assignment as single or double excitations more discutable. \cite{Loos_2019}