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Pierre-Francois Loos 2019-11-07 10:36:22 +01:00
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FarDFT/Abstract/FarDFT_Abstract.tex
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\begin{Abstract} \begin{Abstract}
% Your abstract goes here % 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.
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\bibliographystyle{unsrt} \bibliographystyle{unsrt}