seniority/Manuscript/seniority.tex

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\newcommand{\EHF}{E_\text{HF}}
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\begin{document}

\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}

\title{Seniority vs Excitation degree}

\author{F\'abris Kossoski}
\email{fkossoski@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}
\author{Pierre-Fran\c{c}ois Loos}
\email{loos@irsamc.ups-tlse.fr}
\affiliation{\LCPQ}

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\section{Introduction}
\label{sec:intro}
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\section{Computational details}
\label{sec:compdet}
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A selected version of DOCI was implemented in {\QP} via a straightforward modification of the \textit{configuration interaction using a perturbative selection made iteratively} (CIPSI) algorithm \cite{Huron_1973,Giner_2013,Giner_2015} where only the seniority zero determinants of the FCI space are considered. \cite{Garniron_2017b,Garniron_2018,Garniron_2019}
(Note that the calculation of the second-order perturbative correction is also restricted to the seniority zero subspace. \cite{Garniron_2017b})
A similar modification has been employed by Shepherd \textit{et al.} \cite{Shepherd_2016} to perform DOCI calculations within FCIQMC. \cite{Booth_2009}
The FCI calculations presented here are also performed with the CIPSI algorithm implemented in {\QP}. \cite{Huron_1973,Giner_2013,Giner_2015,Garniron_2019}

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\section{Results and discussion}
\label{sec:res}
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\section{Conclusion}
\label{sec:ccl}
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\begin{acknowledgements}
This work was performed using HPC resources from CALMIP (Toulouse) under allocation 2021-18005.
This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).
\end{acknowledgements}
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%\section*{Supporting information available}
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%\section*{Data availability statement}
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%The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.

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