diff --git a/Data/DD_8pi.dat b/Data/DD_8pi.dat new file mode 100644 index 0000000..a4fe659 --- /dev/null +++ b/Data/DD_8pi.dat @@ -0,0 +1,21 @@ +0.4721 1.0633 1.9492 3.1633 4.7359 +0.5606 1.1764 2.0855 3.3217 4.9156 +0.7990 1.4749 2.4547 3.7572 5.4146 +0.0885 0.1131 0.1363 0.1583 0.1797 +0.3269 0.4116 0.5055 0.5938 0.6787 +-0.0257 -0.0386 -0.0506 -0.0612 -0.0702 +0.0008 0.0008 0.0033 0.0078 0.0131 +0.0209 0.0149 0.0196 0.0271 0.0360 +0.0266 0.0394 0.0540 0.0690 0.0834 +0.0467 0.0534 0.0703 0.0884 0.1063 +0.0000 0.0000 0.0000 0.0000 0.0000 +-0.0072 -0.0080 -0.0080 -0.0075 -0.0065 +-0.0050 -0.0028 0.0005 0.0046 0.0095 +-0.0022 -0.0015 -0.0049 -0.0067 -0.0079 +0.0004 -0.0044 -0.0095 -0.0160 -0.0209 +0.0300 0.0300 0.0325 0.0355 0.0389 +0.0026 -0.0029 -0.0047 -0.0093 -0.0130 +0.0323 0.0315 0.0373 0.0423 0.0469 +0.0045 0.0040 0.0029 0.0013 -0.0007 +-0.0032 -0.0044 -0.0056 -0.0066 -0.0076 +-0.0013 0.0004 0.0027 0.0053 0.0083 diff --git a/Manuscript/EvsN_DD.pdf b/Manuscript/EvsN_DD.pdf new file mode 100644 index 0000000..f27ba0f Binary files /dev/null and b/Manuscript/EvsN_DD.pdf differ diff --git a/Manuscript/EvsN_HF.pdf b/Manuscript/EvsN_HF.pdf deleted file mode 100644 index 37123a0..0000000 Binary files a/Manuscript/EvsN_HF.pdf and /dev/null differ diff --git a/Manuscript/eDFT.tex b/Manuscript/eDFT.tex index f9b4ed4..c1558cc 100644 --- a/Manuscript/eDFT.tex +++ b/Manuscript/eDFT.tex @@ -1307,15 +1307,15 @@ electrons. \begin{figure} \includegraphics[width=\linewidth]{EvsL_3_DD} \caption{ - \label{fig:EvsLHF} - Error with respect to FCI (in \%) associated with the single excitation $\Ex{}{(1)}$ (bottom) and double excitation $\Ex{}{(2)}$ (top) as a function of the box length $L$ for 3-boxium at the KS-eLDA level. + \label{fig:EvsL_DD} + Error with respect to FCI (in \%) associated with the single excitation $\Ex{}{(1)}$ (bottom) and double excitation $\Ex{}{(2)}$ (top) as a function of the box length $L$ for 3-boxium at the KS-eLDA level with and without the contribution of the ensemble correlation derivative $\DD{c}{(I)}$. Zero-weight (\ie, $\ew{1} = \ew{2} = 0$, red lines) and equiweight (\ie, $\ew{1} = \ew{2} = 1/3$, blue lines) calculations are reported. } \end{figure} %%% %%% %%% It is also interesting to investigate the influence of the ensemble correlation derivative $\DD{c}{I}$ [defined in Eq.~\eqref{eq:DD-eLDA}] on both the single and double excitations. -To do so, we have reported in Fig.~\ref{fig:EvsLHF}, in the case of 3-boxium, the error percentage (with respect to FCI) as a function of the box length $L$ +To do so, we have reported in Fig.~\ref{fig:EvsL_DD}, in the case of 3-boxium, the error percentage (with respect to FCI) as a function of the box length $L$ on the excitation energies obtained at the KS-eLDA with and without $\DD{c}{I}$ [\ie, the last term in Eq.~\eqref{eq:Om-eLDA}]. %\manu{Manu: there is something I do not understand. If you want to %evaluate the importance of the ensemble correlation derivatives you @@ -1344,18 +1344,17 @@ of modeling properly the ensemble correlation derivative. %%% FIG 6 %%% \begin{figure} - \includegraphics[width=\linewidth]{EvsN_HF} + \includegraphics[width=\linewidth]{EvsN_DD} \caption{ - \label{fig:EvsN_HF} - Error with respect to FCI in single and double excitation energies for $\nEl$-boxium (with a box length of $L=8\pi$) as a function of the number of electrons $\nEl$ at the KS-eLDA (solid lines) and eHF (dashed lines) levels. - Zero-weight (\ie, $\ew{1} = \ew{2} = 0$, black and red lines) and -equiweight (\ie, $\ew{1} = \ew{2} = 1/3$, blue and green lines) calculations are reported. + \label{fig:EvsN_DD} + Error with respect to FCI in single and double excitation energies for $\nEl$-boxium (with a box length of $L=8\pi$) as a function of the number of electrons $\nEl$ at the KS-eLDA level with and without the contribution of the ensemble correlation derivative $\DD{c}{(I)}$. + Zero-weight (\ie, $\ew{1} = \ew{2} = 0$, red lines) and equiweight (\ie, $\ew{1} = \ew{2} = 1/3$, blue lines) calculations are reported. } \end{figure} %%% %%% %%% -Finally, in Fig.~\ref{fig:EvsN_HF}, 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). -The difference between the eHF and KS-eLDA excitation energies +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). +The difference between the solid and dashed lines and KS-eLDA excitation energies undoubtedly show that, even in the strong correlation regime, the ensemble correlation derivative has a small impact on the double excitations with a slight tendency of worsening the excitation energies