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 ($W_{01}?$)
%drives the all thing.\\}
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
remains in the GIC-eLDA ensemble energy \manu{when the electron
correlation is strong}. \manu{This is due to
\textit{(i)} the correlation eLDA
quadratic Hx terms from the ensemble energy, a non-negligible curvature
remains in the GIC-eLDA ensemble energy when the electron
correlation is strong. This is due to
(i) the correlation eLDA
functional, which contributes linearly (or even quadratically) to the individual
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
ensemble KS orbitals in the presence of ghost-interaction errors {[see
Eqs.~\eqref{eq:min_with_HF_ener_fun} and \eqref{eq:WHF}]}}.
\eqref{eq:Taylor_exp_DDisc_term}], and (ii) the optimization of the
ensemble KS orbitals in the presence of ghost-interaction errors [see
Eqs.~\eqref{eq:min_with_HF_ener_fun} and \eqref{eq:WHF}].
%However, this orbital-driven error is small (in our case at
%least) \trashEF{as the correlation part of the ensemble KS potential $\delta
%\E{c}{\bw}[\n{}{}] /\delta \n{}{}(\br{})$ is relatively small compared
@ -1335,13 +1335,13 @@ The reverse is observed for the second excited state.
\includegraphics[width=\linewidth]{EvsL_5}
\caption{
\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}.
}
\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.
For small $L$, the single and double excitations can be labeled as
``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).
The difference between the solid and dashed curves
undoubtedly show that \trashEF{, even in the strong correlation regime,}
\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
undoubtedly show that the
correlation ensemble derivative has a rather significant impact on the double
excitation (around $10\%$) with a slight tendency of worsening the excitation energies
in the case of equal weights, as the number of electrons
increases. It has a rather large influence \manu{(which decreases with the
number of electrons)} on the single
increases. It has a rather large influence (which decreases with the
number of electrons) on the single
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.