MRCC comment in ccl
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CCvsMBPT.bib
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CCvsMBPT.bib
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%% This BibTeX bibliography file was created using BibDesk.
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%% This BibTeX bibliography file was created using BibDesk.
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%% Created for Pierre-Francois Loos at 2022-10-11 21:51:03 +0200
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%% Created for Pierre-Francois Loos at 2022-10-12 08:56:18 +0200
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@article{Lyakh_2012,
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author = {Lyakh, Dmitry I. and Musia{\l}, Monika and Lotrich, Victor F. and Bartlett, Rodney J.},
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date-added = {2022-10-12 08:56:00 +0200},
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date-modified = {2022-10-12 08:56:18 +0200},
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doi = {10.1021/cr2001417},
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journal = {Chem. Rev.},
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number = {1},
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pages = {182-243},
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title = {Multireference Nature of Chemistry: The Coupled-Cluster View},
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volume = {112},
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year = {2012},
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bdsk-url-1 = {https://doi.org/10.1021/cr2001417}}
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@article{Evangelista_2018,
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author = {Evangelista,Francesco A.},
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date-added = {2022-10-12 08:53:15 +0200},
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date-modified = {2022-10-12 08:53:30 +0200},
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doi = {10.1063/1.5039496},
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journal = {J. Chem. Phys.},
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number = {3},
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pages = {030901},
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title = {Perspective: Multireference coupled cluster theories of dynamical electron correlation},
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volume = {149},
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year = {2018},
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bdsk-url-1 = {https://doi.org/10.1063/1.5039496}}
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@article{McKeon_2022,
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@article{McKeon_2022,
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author = {McKeon,Caroline A. and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B.},
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author = {McKeon,Caroline A. and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B.},
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date-added = {2022-10-11 21:50:49 +0200},
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date-added = {2022-10-11 21:50:49 +0200},
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@ -448,7 +448,7 @@ The dynamical version of BSE [where the BSE kernel is explicitly treated as freq
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Because $GW$ is able to capture key correlation effects as illustrated above, it is therefore interesting to investigate if it is also possible to recast the $GW$ equations as a set of CC-like equations that can be solved iteratively using the CC machinery.
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Because $GW$ is able to capture key correlation effects as illustrated above, it is therefore interesting to investigate if it is also possible to recast the $GW$ equations as a set of CC-like equations that can be solved iteratively using the CC machinery.
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Connections between approximate IP/EA-EOM-CC schemes and the $GW$ approximation have been already studied in details by Lange and Berkelbach, \cite{Lange_2018} but we believe that the present work proposes a different perspective on this particular subject as we derive genuine CC equations that do not decouple the 2h1p and 2p1h sectors.
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Connections between approximate IP/EA-EOM-CC schemes and the $GW$ approximation have been already studied in details by Lange and Berkelbach, \cite{Lange_2018} but we believe that the present work proposes a different perspective on this particular subject as we derive genuine CC equations that do not decouple the 2h1p and 2p1h sectors.
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Note also that the procedure described below can be applied to other approximate self-energies such as second-order Green's function (or second Born) \cite{Stefanucci_2013,Ortiz_2013,Phillips_2014,Rusakov_2014,Hirata_2015} or $T$-matrix.\cite{Romaniello_2012,Zhang_2017,Li_2021b,Loos_2022}
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Note also that the procedure described below can be applied to other approximate self-energies such as second-order Green's function (or second Born) \cite{Stefanucci_2013,Ortiz_2013,Phillips_2014,Rusakov_2014,Hirata_2015,Hirata_2017} or $T$-matrix.\cite{Romaniello_2012,Zhang_2017,Li_2021b,Loos_2022}
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Quite unfortunately, there are several ways of computing $GW$ quasiparticle energies. \cite{Loos_2018b}
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Quite unfortunately, there are several ways of computing $GW$ quasiparticle energies. \cite{Loos_2018b}
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Within the perturbative $GW$ scheme (commonly known as $G_0W_0$), the quasiparticle energies are obtained via a one-shot procedure (with or without linearization).
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Within the perturbative $GW$ scheme (commonly known as $G_0W_0$), the quasiparticle energies are obtained via a one-shot procedure (with or without linearization).
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@ -735,6 +735,7 @@ More specifically, we have shown how to recast $GW$ and BSE as non-linear CC-lik
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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.
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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.
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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.
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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.
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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.
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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.
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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}
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%\section*{Supplementary Material}
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