Manu: done with my revisions.
This commit is contained in:
parent
82bcb031b5
commit
0e916b170c
@ -186,12 +186,11 @@ that the deviation from linearity of the ensemble energy would be zero.}
|
||||
\\
|
||||
\alert{The legend of Fig.~2 was incorrect (the curves were mislabeled), but this has now been corrected.
|
||||
In the corrected Fig.~2 (which is now Fig.~4 in the revised
|
||||
manuscript), the crossover point occurs for two different states that
|
||||
belong to two different ensembles. In other words, this point is not
|
||||
manuscript), the crossover point occurs for two different states in
|
||||
two different ensembles. In other words, this point is not
|
||||
interesting anymore. The discussion of this Figure has become much more fluid:
|
||||
when the weight of a state increases, this state is stabilized
|
||||
while the two others increase in energy (as it should). \manu{Well, the
|
||||
energy of the first excited state still decreases when $w_2$ increases}
|
||||
while the two others increase in energy (as it should).
|
||||
The discussion regarding this figure has been modified accordingly.}
|
||||
% \alert{It is clear from our derivations that the individual
|
||||
%correlation energies should vary with both the density {\it
|
||||
@ -221,10 +220,20 @@ manuscrit before commenting on the plots.}
|
||||
If not, why not? }
|
||||
\\
|
||||
\alert{Yes, as readily seen from the data provided in the
|
||||
supplemental material, similar issues appear for excited states.
|
||||
supplemental material, similar issues appear for excited states.\manu{I
|
||||
would remove your sentence and be more optimistic (see what follows). Do
|
||||
you agree?}\\
|
||||
Interestingly, increasing the ensemble weights (which of course cannot
|
||||
be done in conventional ground-state DFT) seems to reduce
|
||||
errors}
|
||||
be done in conventional ground-state DFT calculations) leads to a
|
||||
significant improvement of the ground-state energy while either
|
||||
improving or not deteriorating too much the excited-state energies, at
|
||||
least in the weak correlation regime. The main reason is the
|
||||
destabilization of the ground state that occurs when increasing the
|
||||
weights assigned to the excited states. This major difference between
|
||||
practical
|
||||
conventional DFT (where the correlation energy would be overestimated)
|
||||
and GOK-DFT calculations is a promising result that is
|
||||
now highlighted in the revised manuscript.}
|
||||
%\manu{We need to check the tables in the SI}
|
||||
|
||||
\item
|
||||
|
Loading…
Reference in New Issue
Block a user