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Pierre-Francois Loos 2022-10-12 09:20:56 +02:00
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CCvsMBPT.tex
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@ -735,7 +735,7 @@ More specifically, we have shown how to recast $GW$ and BSE as non-linear CC-lik
The conventional and CC-based versions of the BSE and $GW$ schemes that we have described in the present work have been implemented in the electronic structure package QuAcK \cite{QuAcK} (available at \url{https://github.com/pfloos/QuAcK}) with which we have numerically checked these exact equivalences. The conventional and CC-based versions of the BSE and $GW$ schemes that we have described in the present work have been implemented in the electronic structure package QuAcK \cite{QuAcK} (available at \url{https://github.com/pfloos/QuAcK}) with which we have numerically checked these exact equivalences.
Similitudes between BSE@$GW$ and STEOM-CC have been also highlighted, and may explain the reliability of BSE@$GW$ for the computation of optical excitations in molecular systems. Similitudes between BSE@$GW$ and STEOM-CC have been also highlighted, and may explain the reliability of BSE@$GW$ for the computation of optical excitations in molecular systems.
We hope that the present work may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ \cite{Lazzeri_2008,Faber_2011b,Yin_2013,Montserrat_2016,Zhenglu_2019} and BSE \cite{IsmailBeigi_2003,Caylak_2021,Knysh_2022} frameworks, hence broadening the applicability of these formalisms in computational photochemistry. We hope that the present work may provide a path for the computation of ground- and excited-state properties (such as nuclear gradients) within the $GW$ \cite{Lazzeri_2008,Faber_2011b,Yin_2013,Montserrat_2016,Zhenglu_2019} and BSE \cite{IsmailBeigi_2003,Caylak_2021,Knysh_2022} frameworks, hence broadening the applicability of these formalisms in computational photochemistry.
Thanks to the connections between CC and $GW$, it could also provide new directions for the development of multireference GW methods. \cite{Lyakh_2012,Evangelista_2018} Thanks to the connections between CC and $GW$, it could also provide new directions for the development of multireference $GW$ methods. \cite{Lyakh_2012,Evangelista_2018}
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%\section*{Supplementary Material} %\section*{Supplementary Material}