From db497b991658eb35e4e38f4bb08a9f31bff0d86e Mon Sep 17 00:00:00 2001 From: pfloos Date: Wed, 12 Oct 2022 09:00:55 +0200 Subject: [PATCH] MRCC comment in ccl --- CCvsMBPT.bib | 28 +++++++++++++++++++++++++++- CCvsMBPT.tex | 3 ++- 2 files changed, 29 insertions(+), 2 deletions(-) diff --git a/CCvsMBPT.bib b/CCvsMBPT.bib index 6ca97e7..83f7624 100644 --- a/CCvsMBPT.bib +++ b/CCvsMBPT.bib @@ -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}, diff --git a/CCvsMBPT.tex b/CCvsMBPT.tex index a001ee8..d3fd003 100644 --- a/CCvsMBPT.tex +++ b/CCvsMBPT.tex @@ -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} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %\section*{Supplementary Material}