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Pierre-Francois Loos 2019-11-23 22:16:26 +01:00
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Manuscript/FarDFT.tex
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@ -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}