done with discussion

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Pierre-Francois Loos 2020-03-11 22:56:43 +01:00
parent 8a96aad51e
commit c7218567a2
4 changed files with 12 additions and 15 deletions

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@ -1273,15 +1273,15 @@ drastically.
%correlation is strong. It is not clear to me which integral ($W_{01}?$) %correlation is strong. It is not clear to me which integral ($W_{01}?$)
%drives the all thing.\\} %drives the all thing.\\}
It is important to note that, even though the GIC removes the explicit It is important to note that, even though the GIC removes the explicit
quadratic \manu{Hx} terms from the ensemble energy, a non-negligible curvature quadratic Hx terms from the ensemble energy, a non-negligible curvature
remains in the GIC-eLDA ensemble energy \manu{when the electron remains in the GIC-eLDA ensemble energy when the electron
correlation is strong}. \manu{This is due to correlation is strong. This is due to
\textit{(i)} the correlation eLDA (i) the correlation eLDA
functional, which contributes linearly (or even quadratically) to the individual functional, which contributes linearly (or even quadratically) to the individual
energies [see Eqs.~\eqref{eq:Taylor_exp_ind_corr_ener_eLDA} and energies [see Eqs.~\eqref{eq:Taylor_exp_ind_corr_ener_eLDA} and
\eqref{eq:Taylor_exp_DDisc_term}], and \textit{(ii)} the optimization of the \eqref{eq:Taylor_exp_DDisc_term}], and (ii) the optimization of the
ensemble KS orbitals in the presence of ghost-interaction errors {[see ensemble KS orbitals in the presence of ghost-interaction errors [see
Eqs.~\eqref{eq:min_with_HF_ener_fun} and \eqref{eq:WHF}]}}. Eqs.~\eqref{eq:min_with_HF_ener_fun} and \eqref{eq:WHF}].
%However, this orbital-driven error is small (in our case at %However, this orbital-driven error is small (in our case at
%least) \trashEF{as the correlation part of the ensemble KS potential $\delta %least) \trashEF{as the correlation part of the ensemble KS potential $\delta
%\E{c}{\bw}[\n{}{}] /\delta \n{}{}(\br{})$ is relatively small compared %\E{c}{\bw}[\n{}{}] /\delta \n{}{}(\br{})$ is relatively small compared
@ -1335,13 +1335,13 @@ The reverse is observed for the second excited state.
\includegraphics[width=\linewidth]{EvsL_5} \includegraphics[width=\linewidth]{EvsL_5}
\caption{ \caption{
\label{fig:EvsL} \label{fig:EvsL}
Excitation energies (multiplied by $L^2$) associated with the single excitation $\Ex{}{(1)}$ (bottom) and double excitation $\Ex{}{(2)}$ (top) of 5-boxium for various methods and box length $L$. Excitation energies (multiplied by $L^2$) associated with the single excitation $\Ex{}{(1)}$ (bottom) and double excitation $\Ex{}{(2)}$ (top) of 5-boxium for various methods and box lengths $L$.
Graphs for additional values of $\nEl$ can be found as {\SI}. Graphs for additional values of $\nEl$ can be found as {\SI}.
} }
\end{figure} \end{figure}
%%% %%% %%% %%% %%% %%%
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, $\nEl = 5$). Figure \ref{fig:EvsL} reports the excitation energies (multiplied by $L^2$) for various methods and box lengths 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.
For small $L$, the single and double excitations can be labeled as For small $L$, the single and double excitations can be labeled as
``pure'', as revealed by a thorough analysis of the FCI wavefunctions. ``pure'', as revealed by a thorough analysis of the FCI wavefunctions.
@ -1541,15 +1541,12 @@ shown).\\
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). 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 curves The difference between the solid and dashed curves
undoubtedly show that \trashEF{, even in the strong correlation regime,} undoubtedly show that the
\manu{Manu: in the light of what we already discussed, we expect the
derivative to be important in the strongly correlated regime so the
sentence "even in ..." is useless (that's why I would remove it)} the
correlation ensemble derivative has a rather significant impact on the double correlation ensemble derivative has a rather significant impact on the double
excitation (around $10\%$) with a slight tendency of worsening the excitation energies excitation (around $10\%$) with a slight tendency of worsening the excitation energies
in the case of equal weights, as the number of electrons in the case of equal weights, as the number of electrons
increases. It has a rather large influence \manu{(which decreases with the increases. It has a rather large influence (which decreases with the
number of electrons)} on the single number of electrons) on the single
excitation energies obtained in the zero-weight limit, showing once excitation energies obtained in the zero-weight limit, showing once
again that the usage of equal weights has the benefit of significantly reducing the magnitude of the correlation ensemble derivative. again that the usage of equal weights has the benefit of significantly reducing the magnitude of the correlation ensemble derivative.