From 91dd518ea77fdd441639b689a8fba97b76a2703c Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Sat, 23 Nov 2019 22:16:26 +0100 Subject: [PATCH] typo --- Manuscript/FarDFT.tex | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Manuscript/FarDFT.tex b/Manuscript/FarDFT.tex index e3420b7..81d93f1 100644 --- a/Manuscript/FarDFT.tex +++ b/Manuscript/FarDFT.tex @@ -126,10 +126,10 @@ \affiliation{\LCPQ} \begin{abstract} -Density-functional theory for ensembles (eDFT) is a time-independent formalism which allows to compute individual excitation energies via the derivative of the ensemble energy with respect to the weights of the excited states. +Density-functional theory for ensembles (eDFT) is a time-independent formalism which allows to compute individual excitation energies via the derivative of the ensemble energy with respect to the weight of each excited state. Contrary to the time-dependent version of density-functional theory (TD-DFT), double excitations can be easily computed within eDFT. However, to take full advantage of this formalism, one must have access to a \textit{weight-dependent} exchange-correlation functional in order to model the infamous derivative discontinuity contributions to the excitation energies. -In the present article, we report a first-rung (\ie, local), weight-dependent exchange-correlation density-functional approximation for atoms and molecules specially designed for the computation of double excitations within eDFT. +In the present article, we report a first-rung (\ie, local), weight-dependent exchange-correlation density-functional approximation for atoms and molecules specifically designed for the computation of double excitations within eDFT. This density-functional approximation for ensembles, based on finite and infinite uniform electron gas models, incorporate information about both ground and excited states. Its accuracy is illustrated by computing the double excitation in the prototypical H$_2$ molecule. \end{abstract}