139 lines
4.1 KiB
TeX
139 lines
4.1 KiB
TeX
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% This is a LaTeX template for abstracts for WATOC 2017 in Munich, Germany
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% Beginning of Abstract
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% All formatting will be dealt with by the functions \Title, \AddAuthor, \AddAddress, ...
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\begin{document}
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% Your title goes here
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\Title{\Large Weight-dependent exchange-correlation local-density approximation for molecules}
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\begin{Authors}
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% For every author add an \AddAuthor command
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% Superscript for affiliation goes in as second argument.
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% leave empty if no affiliation
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\AddAuthor{Clotilde Marut}{1}%
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\AddAuthor{Pierre-Fran\c{c}ois Loos}{1}%
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\end{Authors}
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%
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\begin{Address}
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% Your address goes here. For every address add an \AddAddress command
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% Superscript is the second argument
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\AddAddress{Laboratoire de Chimie et Physique Quantiques, Universit\'e de Toulouse, CNRS, UPS, France}{1}%
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\end{Address}
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\begin{Abstract}
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% Your abstract goes here
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In this paper, we will report a first generation of local, weight-dependent exchange-correlation density-functional approximations (DFAs) for molecules.
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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) \cite{Gross_1988, Gross_1988a, Oliveira_1988}.
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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.
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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 \cite{Levy_1995, Perdew_1983}.
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Their accuracy is illustrated by computing single and double excitations for the H$_2$ molecule.
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% Here is an example of a bibliography
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\bibliographystyle{unsrt}
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\bibliography{FarDFT}
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% include figures the usual way:
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% \begin{figure}[h]
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% \includegraphics[width=6cm]{TOC}
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% \centering
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% \caption{
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% \label{fig:iAC}
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% An example of complex adiabatic connection.}
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% \end{figure}
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% End of Abstract %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%
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\end{Abstract}
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\end{document}
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