loos/eDFT_FUEG
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

abstract and clean up discussion

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-03-07 13:07:07 +01:00
parent 21229490f1
commit de49ada4bf
1 changed files with 11 additions and 10 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
Manuscript/eDFT.tex
View File

@ -132,7 +132,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{abstract}
We report a first generation of local, weight-dependent correlation density-functional approximations (DFAs) that incorporate information about both ground and excited states in the context of density-functional theory for ensembles (eDFT).
These density-functional approximations for ensembles (eDFAs) are specially designed for the computation of single and double excitations within eDFT, and can be seen as a natural extension of the ubiquitous local-density approximation for ensemble (eLDA).
These density-functional approximations for ensembles (eDFAs) are specially designed for the computation of single and double excitations within \titou{Gross--Oliveira--Kohn (GOK) DFT (\textit{i.e.}, eDFT for excited states)}, and can be seen as a natural extension of the ubiquitous local-density approximation for ensemble (eLDA).
The resulting eDFAs, based on both finite and infinite uniform electron gas models, automatically incorporate the infamous derivative discontinuity contributions to the excitation energies through their explicit ensemble weight dependence.
Their accuracy is illustrated by computing single and double excitations in one-dimensional many-electron systems in the weak, intermediate and strong correlation regimes.
\titou{Although the present weight-dependent functional has been specifically designed for one-dimensional systems, the methodology proposed here is directly applicable to the construction of weight-dependent functionals for realistic three-dimensional systems, such as molecules and solids.}
@ -1231,15 +1231,16 @@ The effect on the double excitation is less pronounced.
Overall, one clearly sees that, with
equal weights, KS-eLDA yields accurate excitation energies for both single and double excitations.
This conclusion is verified for smaller and larger numbers of electrons
(see {\SI}).\\
\manu{Manu: now comes the question that is, I believe, central in this
work. How important are the
ensemble correlation derivatives $\partial \epsilon^\bw_{\rm
c}(n)/\partial w_I$ that, unlike any functional
in the literature, the eLDA functional contains. We have to discuss this
point... I now see, after reading what follows that this question is
addressed later on. We should say something here and then refer to the
end of the section, or something like that ...}
(see {\SI}).
%\\
%\manu{Manu: now comes the question that is, I believe, central in this
%work. How important are the
%ensemble correlation derivatives $\partial \epsilon^\bw_{\rm
%c}(n)/\partial w_I$ that, unlike any functional
%in the literature, the eLDA functional contains. We have to discuss this
%point... I now see, after reading what follows that this question is
%addressed later on. We should say something here and then refer to the
%end of the section, or something like that ...}
%%% FIG 4 %%%