Manu: saving work

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Emmanuel Fromager 2020-05-07 16:28:21 +02:00
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\usepackage{UPS_letterhead,xcolor,mhchem,mathpazo,ragged2e,hyperref,physics,amsmath}
\newcommand{\alert}[1]{\textcolor{red}{#1}}
\definecolor{darkgreen}{HTML}{009900}
\newcommand{\manu}[1]{\textcolor{blue}{Manu: #1}}
\begin{document}
@ -158,12 +159,33 @@ usefulness of the Taylor expansions.}
{Fig. 1: It would be nice to see plots of these exact quantities for comparison, since there are layers of approximation and assumptions here.
Either that, or some similar demonstrations for the models used to build GIC-eLDA. }
\\
\alert{bla bla bla}
\alert{For clarity, the discussion of Fig. 1 (Fig. 3 in the
revised manuscript) has been extended. We now refer explicitly to the
expression of the GIC-eLDA ensemble energy where it can be readily seen
that its curvature can only originate from the weight-dependence of the
individual KS-eLDA energies. We then refer to the next paragraph where
we (now) explain where the linear and quadratic variations of the
individual energies come from (see our response to the previous comment).
The additional ghost-interaction errors that might be
introduced into the orbitals is then mentioned, as a second layer of
approximation. We also point out in the revised discussion that, in the exact theory,
individual energies would not exhibit any weight dependence, which means
that the deviation from linearity of the ensemble energy would be zero.}
\item
{Fig. 2: Why does the crossover point for the 1st excitation curves disappear for $L=8\pi$? }
\\
\alert{We do not know.}
\alert{It is clear from our derivations that the individual
correlation energies should vary with both the density {\it
and} the ensemble weights. There is in principle no reason to expect the
same variations for different ensembles and density regimes. The fact
that, for $L=8\pi$, electron correlation is strong and therefore the
density is more localized, is probably the reason for the disappearance
of the crossover point. We were not able to rationalize this observation
further but we still mention in the revised manuscript that it is an
illustration of the importance of both the density and the weights in
the evaluation of individual energies within an ensemble.}\manu{Do
you agree?}
\item
{Page 8: If the authors have evidence of behavior between $w=(0,0)$ and the equiensemble, instead of just these endpoints, that would be interesting to mention for the eDFT crowd. }