From d18dbf53456b7b0e0204e3c0e541e276408325e6 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 7 Nov 2019 10:36:22 +0100 Subject: [PATCH] abstract --- FarDFT/Abstract/FarDFT_Abstract.tex | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/FarDFT/Abstract/FarDFT_Abstract.tex b/FarDFT/Abstract/FarDFT_Abstract.tex index e5ebaf3..73eb2f3 100644 --- a/FarDFT/Abstract/FarDFT_Abstract.tex +++ b/FarDFT/Abstract/FarDFT_Abstract.tex @@ -110,7 +110,11 @@ \begin{Abstract} % Your abstract goes here -In this talk, I will present bla bla bla. +In this paper, we will report a first generation of local, weight-dependent exchange-correlation density-functional approximations (DFAs) for molecules. +These density-functional approximations for ensembles (eDFAs) incorporate information about both ground and excited states in the context of density-functional theory for ensembles (eDFT). +They 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 (LDA) to ensembles. +The resulting eDFAs, dubbed eLDA, which are 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 of the H$_2$ molecule. % Here is an example of a bibliography \bibliographystyle{unsrt}