ok with abstract and intro

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Pierre-Francois Loos 2023-03-10 09:20:09 +01:00
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%% This BibTeX bibliography file was created using BibDesk.
%% https://bibdesk.sourceforge.io/
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2023-02-15 10:20:34 -0500
%% Created for Pierre-Francois Loos at 2023-03-10 09:19:55 +0100
%% Saved with string encoding Unicode (UTF-8)
@article{Scott_2023,
author = {Scott,Charles Jeffrey Cargill and Backhouse,Oliver J and Booth,George Henry},
date-added = {2023-03-10 09:14:29 +0100},
date-modified = {2023-03-10 09:14:42 +0100},
doi = {10.1063/5.0143291},
journal = {J. Chem. Phys.},
number = {ja},
pages = {null},
title = {A 'moment-conserving' reformulation of GW theory},
volume = {0},
year = {0},
bdsk-url-1 = {https://doi.org/10.1063/5.0143291}}
@article{Biswas_2021,
author = {Biswas, T. and Singh, A.K.},
date-added = {2023-02-03 21:59:35 +0100},
@ -125,20 +138,6 @@
year = {2023},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.2c00966}}
@misc{Scott_2023,
author = {Scott, Charles J. C. and Backhouse, Oliver J. and Booth, George H.},
copyright = {Creative Commons Attribution 4.0 International},
date-added = {2023-01-30 22:00:55 +0100},
date-modified = {2023-01-30 22:01:05 +0100},
doi = {10.48550/ARXIV.2301.09107},
keywords = {Chemical Physics (physics.chem-ph), Strongly Correlated Electrons (cond-mat.str-el), Computational Physics (physics.comp-ph), FOS: Physical sciences, FOS: Physical sciences},
publisher = {arXiv},
title = {A 'moment-conserving' reformulation of GW theory},
url = {https://arxiv.org/abs/2301.09107},
year = {2023},
bdsk-url-1 = {https://arxiv.org/abs/2301.09107},
bdsk-url-2 = {https://doi.org/10.48550/ARXIV.2301.09107}}
@article{Shirley_1996,
author = {Shirley, Eric L.},
date-added = {2023-01-30 15:47:29 +0100},
@ -14996,10 +14995,10 @@
year = {2018},
bdsk-url-1 = {https://doi.org/10.1063/1.5048665}}
@article{BooCleAlaTew-JCP-2012,
@article{Booth_2012,
author = {G. H. Booth and D. Cleland and A. Alavi and D. P. Tew},
date-added = {2019-10-24 20:19:01 +0200},
date-modified = {2019-10-24 20:19:01 +0200},
date-modified = {2023-03-10 09:13:41 +0100},
doi = {10.1063/1.4762445},
journal = {J. Chem. Phys.},
pages = {164112},
@ -17105,15 +17104,15 @@
year = {2006}}
@misc{Coveney_2023,
title = {A Regularized Second-Order Correlation Method from {{Green}}'s Function Theory},
author = {Coveney, Christopher J. N. and Tew, David P.},
year = {2023},
number = {arXiv:2302.13296},
eprint = {2302.13296},
eprinttype = {arxiv},
doi = {10.48550/arXiv.2302.13296},
archiveprefix = {arXiv}
}
archiveprefix = {arXiv},
author = {Coveney, Christopher J. N. and Tew, David P.},
doi = {10.48550/arXiv.2302.13296},
eprint = {2302.13296},
eprinttype = {arxiv},
number = {arXiv:2302.13296},
title = {A Regularized Second-Order Correlation Method from {{Green}}'s Function Theory},
year = {2023},
bdsk-url-1 = {https://doi.org/10.48550/arXiv.2302.13296}}
@article{Ou_2016,
author = {Ou, Qi and Subotnik, Joseph E.},

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\begin{document}
\title{A similarity renormalization group approach to Green's function methods}
%\title{Tackling The Intruder-State Problem In Many-Body Perturbation Theory: A Similarity Renormalization Group Approach/Perspective}
\author{Antoine \surname{Marie}}
\email{amarie@irsamc.ups-tlse.fr}
@ -97,7 +96,7 @@ The resulting SRG-based regularized self-energy significantly accelerates the co
\label{sec:intro}
% =================================================================%
One-body Green's functions provide a natural and elegant way to access the charged excitation energies of a physical system. \cite{CsanakBook,FetterBook,Martin_2016,Golze_2019}
The one-body Green's function provides a natural and elegant way to access the charged excitation energies of a physical system. \cite{CsanakBook,FetterBook,Martin_2016,Golze_2019}
The non-linear Hedin equations consist of a closed set of equations leading to the exact interacting one-body Green's function and, therefore, to a wealth of properties such as the total energy, density, ionization potentials, electron affinities, as well as spectral functions, without the explicit knowledge of the wave functions associated with the neutral and charged electronic states of the system. \cite{Hedin_1965}
Unfortunately, solving exactly Hedin's equations is usually out of reach and one must resort to approximations.
In particular, the $GW$ approximation, \cite{Hedin_1965,Aryasetiawan_1998,Onida_2002,Reining_2017,Golze_2019,Bruneval_2021} which has been first introduced in the context of solids \cite{Strinati_1980,Strinati_1982a,Strinati_1982b,Hybertsen_1985,Hybertsen_1986,Godby_1986,Godby_1987,Godby_1987a,Godby_1988,Blase_1995} and is now widely applied to molecular systems, \cite{Rohlfing_1999a,Horst_1999,Puschnig_2002,Tiago_2003,Rocca_2010,Boulanger_2014,Jacquemin_2015a,Bruneval_2015,Jacquemin_2015b,Hirose_2015,Jacquemin_2017a,Jacquemin_2017b,Rangel_2017,Krause_2017,Gui_2018,Blase_2018,Liu_2020,Li_2017,Li_2019,Li_2020,Li_2021,Blase_2020,Holzer_2018a,Holzer_2018b,Loos_2020e,Loos_2021,McKeon_2022} yields accurate charged excitation energies for weakly correlated systems \cite{Hung_2017,vanSetten_2015,vanSetten_2018,Caruso_2016,Korbel_2014,Bruneval_2021} at a relatively low computational cost. \cite{Foerster_2011,Liu_2016,Wilhelm_2018,Forster_2021,Duchemin_2019,Duchemin_2020,Duchemin_2021}
@ -131,7 +130,7 @@ The simpler one-shot $G_0W_0$ scheme \cite{Strinati_1980,Hybertsen_1985a,Hyberts
These convergence problems and discontinuities can even happen in the weakly correlated regime where the $GW$ approximation is supposed to be valid.
In a recent study, Monino and Loos showed that the discontinuities could be removed by the introduction, in the quasiparticle equation, of a regularizer inspired by the similarity renormalization group (SRG). \cite{Monino_2022}
Encouraged by \ant{this study and} the recent successes of regularization schemes in many-body quantum chemistry methods, such as in single- and multi-reference perturbation theory, \cite{Lee_2018a,Shee_2021,Evangelista_2014b,ChenyangLi_2019a,Battaglia_2022,Coveney_2023} the present work investigates the application of the SRG formalism in $GW$-based methods.
Encouraged by this study and the recent successes of regularization schemes in many-body quantum chemistry methods, such as in single- and multi-reference perturbation theory, \cite{Lee_2018a,Shee_2021,Evangelista_2014b,ChenyangLi_2019a,Battaglia_2022,Coveney_2023} the present work investigates the application of the SRG formalism in $GW$-based methods.
In particular, we focus here on the possibility of curing the qs$GW$ convergence issues using the SRG.
The SRG formalism has been developed independently by Wegner \cite{Wegner_1994} in the context of condensed matter systems and Glazek \& Wilson \cite{Glazek_1993,Glazek_1994} in light-front quantum field theory.
@ -143,7 +142,7 @@ See Ref.~\onlinecite{Hergert_2016} for a recent review in this field.
The SRG transformation aims at decoupling an internal (or reference) space from an external space while incorporating information about their coupling in the reference space.
This process often results in the appearance of intruder states. \cite{Evangelista_2014b,ChenyangLi_2019a}
However, SRG is particularly well-suited to avoid these because the decoupling of each external configuration is inversely proportional to its energy difference with the reference space.
By definition, intruder states have energies that are close to the reference energy, and therefore are the last to be decoupled.
By definition, intruder states have energies that are close to the reference energy, and, therefore, are the last to be decoupled.
By stopping the SRG transformation once all external configurations except the intruder states have been decoupled,
correlation effects between the internal and external spaces can be incorporated (or folded) without the presence of intruder states.