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Pierre-Francois Loos 2020-02-16 18:05:39 +01:00
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@ -670,8 +670,7 @@ and curvature~\cite{} will be introduced in the Hx energy:
& + \sum_{L>K\geq 0} \ew{K} \ew{L}\Tr[\bGam{(K)} \bG \bGam{(L)}]. & + \sum_{L>K\geq 0} \ew{K} \ew{L}\Tr[\bGam{(K)} \bG \bGam{(L)}].
\end{split} \end{split}
\eeq \eeq
These errors will be removed when computing individual energies These errors will be removed when computing individual energies according to Eq.~\eqref{eq:exact_ind_ener_rdm}.
according to Eq.~\eqref{eq:exact_ind_ener_rdm}.
Turning to the density-functional ensemble correlation energy, the following eLDA will be employed: Turning to the density-functional ensemble correlation energy, the following eLDA will be employed:
\beq\label{eq:eLDA_corr_fun} \beq\label{eq:eLDA_corr_fun}
@ -850,6 +849,20 @@ In order to test the influence of correlation effects on excitation energies, we
\section{Results and discussion} \section{Results and discussion}
\label{sec:res} \label{sec:res}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\titou{The discussion of Fig.~\ref{fig:EvsW} comes here.}
%%% FIG 1 %%%
\begin{figure}
\includegraphics[width=\linewidth]{EvsW_2_pi}
\caption{
\label{fig:EvsW}
Weight dependence of the ensemble energy with and without ghost interaction correction (GIC) for 2-boxium with a box length $L = \pi$.
}
\end{figure}
%%% %%% %%%
In Fig.~\ref{fig:EvsL}, we report the excitation energies (multiplied by $L^2$) for various methods and box sizes in the case of 5-boxium (\ie, $\Nel = 5$). In Fig.~\ref{fig:EvsL}, we report 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. 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.
In the weakly correlated regime (\ie, small $L$), all methods provide accurate estimates of the excitation energies. In the weakly correlated regime (\ie, small $L$), all methods provide accurate estimates of the excitation energies.
@ -863,7 +876,7 @@ The effect on the double excitation is less pronounced.
Overall, one clearly sees that, with state-averaged weights, the eLDA functional yields accurate excitation energies for both single and double excitations. Overall, one clearly sees that, with state-averaged weights, the eLDA functional yields accurate excitation energies for both single and double excitations.
This conclusion is verified for smaller and larger number of electrons (see {\SI}). This conclusion is verified for smaller and larger number of electrons (see {\SI}).
%%% FIG 1 %%% %%% FIG 2 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{EvsL_5} \includegraphics[width=\linewidth]{EvsL_5}
\caption{ \caption{
@ -880,7 +893,7 @@ Again, the graph for $L=\pi$ is quite typical and we draw similar conclusions as
As a rule of thumb, we see that eLDA single excitations are of the same quality as the ones obtained in the linear response formalism (such as TDHF or TDLDA), while double excitations only deviates from the FCI values by a few tenth of percent for $L=\pi$. As a rule of thumb, we see that eLDA single excitations are of the same quality as the ones obtained in the linear response formalism (such as TDHF or TDLDA), while double excitations only deviates from the FCI values by a few tenth of percent for $L=\pi$.
Even for larger boxes, the discrepancy between FCI and eLDA for double excitations is only few percents. Even for larger boxes, the discrepancy between FCI and eLDA for double excitations is only few percents.
%%% FIG 2 %%% %%% FIG 3 %%%
\begin{figure} \begin{figure}
\includegraphics[width=\linewidth]{EvsN_1} \includegraphics[width=\linewidth]{EvsN_1}
\caption{ \caption{

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