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Manuscript/SRGGW.tex
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@ -85,23 +85,23 @@ Here comes the abstract.
%=================================================================%
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 non-linear Hedin's equations provide a recipe to obtain the exact interacting one-body Green's function and therefore the exact ionization potentials and electron affinities. \cite{Hedin_1965}
Unfortunately, fully solving Hedin's equations is 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 used for molecules as well, \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} provides fairly accurate charged excitation energies for weakly correlated systems \cite{Hung_2017,vanSetten_2015,vanSetten_2018,Caruso_2016,Korbel_2014,Bruneval_2021} at a low computational cost. \cite{Foerster_2011,Liu_2016,Wilhelm_2018,Forster_2021,Duchemin_2019,Duchemin_2020,Duchemin_2021}
The non-linear Hedin's equations provide a closed set of equations to obtain the exact interacting one-body Green's function and, therefore, 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 states of the system. \cite{Hedin_1965}
Unfortunately, solving exactly Hedin's equations is 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 in4 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} provides fairly 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}
The $GW$ method approximates the self-energy $\Sigma$ which relates the exact interacting Green's function $G$ to a non-interacting reference one $G_S$ through a Dyson equation
The $GW$ method approximates the self-energy $\Sigma$ which relates the exact interacting Green's function $G$ to a non-interacting reference version $G_S$ through a Dyson equation of the form
\begin{equation}
\label{eq:dyson}
G = G_S + G_S\Sigma G.
\end{equation}
The self-energy encapsulates all the Hartree-exchange-correlation effects which are not taken into account in the reference system.
%Throughout this manuscript the references are chosen to be the Hartree-Fock (HF) ones so that the self-energy only account for the missing correlation.
Approximating $\Sigma$ as the first-order term of its perturbation expansion with respect to the screened interaction $W$ yields the so-called $GW$ approximation. \cite{Hedin_1965,Martin_2016}
Alternatively one could choose to define $\Sigma$ as the $n$th-order expansion in terms of the bare Coulomb interaction leading to the GF($n$) class of approximations. \cite{SzaboBook,Ortiz_2013,Hirata_2015,Hirata_2017}
Approximating $\Sigma$ as the first-order term of its perturbative expansion with respect to the screened Coulomb potential $W$ yields the so-called $GW$ approximation. \cite{Hedin_1965,Martin_2016}
Alternatively, one can choose to define $\Sigma$ as the $n$th-order expansion in terms of the bare Coulomb interaction $v$ leading to the GF($n$) class of approximations. \cite{SzaboBook,Ortiz_2013,Hirata_2015,Hirata_2017}
The GF(2) approximation \cite{Casida_1989,Casida_1991,Phillips_2014,Phillips_2015,Rusakov_2014,Rusakov_2016,Backhouse_2021,Backhouse_2020b,Backhouse_2020a,Pokhilko_2021a,Pokhilko_2021b,Pokhilko_2022} is also known as the second Born approximation in condensed matter physics. \cite{Stefanucci_2013}
Despite a wide range of successes, many-body perturbation theory is not flawless. \cite{vanSetten_2015,Maggio_2017,Duchemin_2020}
It has been shown that a variety of physical quantities such as charged and neutral excitations energies or correlation and total energies computed within many-body perturbation theory exhibit some discontinuities. \cite{Veril_2018,Loos_2018b,Loos_2020e,Berger_2021,DiSabatino_2021}
Despite a wide range of successes, many-body perturbation theory is not flawless. \cite{Kozik_2014,Stan_2015,Rossi_2015,Tarantino_2017,Schaefer_2013,Schaefer_2016,Gunnarsson_2017,vanSetten_2015,Maggio_2017,Duchemin_2020}
In particular, it has been shown that a variety of physical quantities such as charged and neutral excitations energies or correlation and total energies computed within many-body perturbation theory exhibit some discontinuities. \cite{Veril_2018,Loos_2018b,Loos_2020e,Berger_2021,DiSabatino_2021}
Even more worrying these discontinuities can happen in the weakly correlated regime where $GW$ is thought to be valid.
These discontinuities are due to a transfer of spectral weight between two solutions of the quasi-particle equation. \cite{Monino_2022}
This is another occurrence of the infamous intruder-state problem. \cite{Andersson_1994,Andersson_1995a,Roos_1995,Forsberg_1997,Olsen_2000,Choe_2001}