From 2cc2de23d0627e91129e5b694e2c7f6e780dcf24 Mon Sep 17 00:00:00 2001 From: Emmanuel Fromager Date: Wed, 11 Mar 2020 23:45:29 +0100 Subject: [PATCH] Manu: minor corrections made --- Cover_Letter/CoverLetter.tex | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/Cover_Letter/CoverLetter.tex b/Cover_Letter/CoverLetter.tex index 748ba70..4a552d6 100644 --- a/Cover_Letter/CoverLetter.tex +++ b/Cover_Letter/CoverLetter.tex @@ -14,17 +14,23 @@ \justifying Please find enclosed our manuscript entitled \begin{quote} -\textit{``Weight-dependent local density-functional approximations for ensembles''}, +\textit{``A weight-dependent local correlation density-functional approximation for ensembles''}, \end{quote} which we would like you to consider as a Regular Article in the \textit{Journal of Chemical Physics}. This contribution fits nicely in the section \textit{``Theoretical Methods and Algorithms''}. This contribution has never been submitted in total nor in parts to any other journal, and has been seen and approved by all authors. -To the best of our knowledge, the present article reports, for the first time, a local \textit{weight-dependent} correlation density-functional approximation that incorporate information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). -This density-functional approximation for ensembles is specially designed for the computation of single and double excitations within Gross-Oliveira-Kohn (GOK) DFT (i.e., eDFT for excited states), and can be seen as a natural extension of the ubiquitous local-density approximation in the case of ensembles. +To the best of our knowledge, the present article reports, for the first +time, a local \textit{weight-dependent} correlation density-functional +approximation that incorporates information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). +This density-functional approximation for ensembles is specially +designed for the computation of single and double excitations within +Gross-Oliveira-Kohn (GOK) DFT (i.e., eDFT for neutral excitations), and can be seen as a natural extension of the ubiquitous local-density approximation in the case of ensembles. We show that the present weight-dependent correlation functional delivers accurate excitation energies for both single and double excitations in one-dimensional non-homogeneous many-electron systems. Comparison with TD-DFT shows that the present methodology is not only robust in the weakly-correlated regime, but also in presence of strong correlation where TD-DFT fails. -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. +Although the present weight-dependent functional has been specifically +designed for one-dimensional systems, the methodology proposed here is +general, {\it i.e.}, directly applicable to the construction of weight-dependent functionals for realistic three-dimensional systems, such as molecules and solids. Because of the large impact of our work in the DFT community and beyond, we expect it to be of interest to a wide audience within the chemistry and physics communities. We suggest Tim Gould, Julien Toulouse, Evert Baerends, Paola Gori-Giorgi, and Aurora Pribram-Jones as potential referees.