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MRCC comment in ccl

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Pierre-Francois Loos 2022-10-12 09:00:55 +02:00
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CCvsMBPT.bib
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@ -1,13 +1,39 @@
%% This BibTeX bibliography file was created using BibDesk.
%% https://bibdesk.sourceforge.io/
%% Created for Pierre-Francois Loos at 2022-10-11 21:51:03 +0200
%% Created for Pierre-Francois Loos at 2022-10-12 08:56:18 +0200
%% Saved with string encoding Unicode (UTF-8)
@article{Lyakh_2012,
author = {Lyakh, Dmitry I. and Musia{\l}, Monika and Lotrich, Victor F. and Bartlett, Rodney J.},
date-added = {2022-10-12 08:56:00 +0200},
date-modified = {2022-10-12 08:56:18 +0200},
doi = {10.1021/cr2001417},
journal = {Chem. Rev.},
number = {1},
pages = {182-243},
title = {Multireference Nature of Chemistry: The Coupled-Cluster View},
volume = {112},
year = {2012},
bdsk-url-1 = {https://doi.org/10.1021/cr2001417}}
@article{Evangelista_2018,
author = {Evangelista,Francesco A.},
date-added = {2022-10-12 08:53:15 +0200},
date-modified = {2022-10-12 08:53:30 +0200},
doi = {10.1063/1.5039496},
journal = {J. Chem. Phys.},
number = {3},
pages = {030901},
title = {Perspective: Multireference coupled cluster theories of dynamical electron correlation},
volume = {149},
year = {2018},
bdsk-url-1 = {https://doi.org/10.1063/1.5039496}}
@article{McKeon_2022,
author = {McKeon,Caroline A. and Hamed,Samia M. and Bruneval,Fabien and Neaton,Jeffrey B.},
date-added = {2022-10-11 21:50:49 +0200},

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CCvsMBPT.tex
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@ -448,7 +448,7 @@ The dynamical version of BSE [where the BSE kernel is explicitly treated as freq
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.
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.
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}
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}
Quite unfortunately, there are several ways of computing $GW$ quasiparticle energies. \cite{Loos_2018b}
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).
@ -735,6 +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.
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.
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}