modifs in Sec I
This commit is contained in:
parent
b49473fa1d
commit
6412e5c6b2
@ -114,7 +114,7 @@ Approximating $\Sigma$ as the first-order term of its perturbative expansion wit
|
||||
Diagrammatically, $GW$ corresponds to a resummation of the (time-dependent) direct ring diagrams via the computation of the random-phase approximation (RPA) polarizability \cite{Ren_2012,Chen_2017} and is thus particularly well suited for weak correlation.
|
||||
|
||||
Despite a wide range of successes, many-body perturbation theory has well-documented limitations. \cite{Kozik_2014,Stan_2015,Rossi_2015,Tarantino_2017,Schaefer_2013,Schaefer_2016,Gunnarsson_2017,vanSetten_2015,Maggio_2017a,Duchemin_2020}
|
||||
For example, modeling core electron spectroscopy requires core ionization energies which have been proven to be challenging for routine $GW$ calculations. \cite{Golze_2018,Golze_2020,Li_2022}
|
||||
For example, modeling core-electron spectroscopy requires core ionization energies which have been proven to be challenging for routine $GW$ calculations. \cite{vanSetten_2018,Golze_2018,Golze_2020,Li_2022}
|
||||
Many-body perturbation theory can also be used to access optical excitation energies through the Bethe-Salpeter equation. \cite{Salpeter_1951,Strinati_1988,Blase_2018,Blase_2020} However, the accuracy is not yet satisfying for triplet excited states, where instabilities often occur. \cite{Bruneval_2015,Jacquemin_2017a,Jacquemin_2017b,Holzer_2018a}
|
||||
Therefore, even if $GW$ offers a good trade-off between accuracy and computational cost, some situations might require higher precision.
|
||||
Unfortunately, defining a systematic way to go beyond $GW$ via the inclusion of vertex corrections has been demonstrated to be a tricky task. \cite{Baym_1961,Baym_1962,DeDominicis_1964a,DeDominicis_1964b,Bickers_1989a,Bickers_1989b,Bickers_1991,Hedin_1999,Bickers_2004,Shirley_1996,DelSol_1994,Schindlmayr_1998,Morris_2007,Shishkin_2007b,Romaniello_2009a,Romaniello_2012,Gruneis_2014,Hung_2017,Maggio_2017b,Mejuto-Zaera_2022}
|
||||
@ -128,7 +128,7 @@ 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 of a regularizer inspired by the similarity renormalization group (SRG) in the quasiparticle equation. \cite{Monino_2022}
|
||||
Encouraged by 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} the present work investigates the application of the SRG formalism to many-body perturbation theory in its $GW$.
|
||||
Encouraged by 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} 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 problems using the SRG.
|
||||
|
||||
The SRG formalism has been developed independently by Wegner \cite{Wegner_1994} and Glazek and Wilson \cite{Glazek_1993,Glazek_1994} in the context of condensed matter systems and light-front quantum field theories, respectively.
|
||||
@ -146,13 +146,14 @@ correlation effects between the internal and external spaces can be incorporated
|
||||
|
||||
The goal of this manuscript is to determine if the SRG formalism can effectively address the issue of intruder states in many-body perturbation theory, as it has in other areas of electronic and nuclear structure theory.
|
||||
This open question will lead us to an intruder-state-free static approximation of the self-energy derived from first-principles that can be employed in partially self-consistent $GW$ calculations.
|
||||
Note that throughout the manuscript we focus on the $GW$ approximation but the subsequent derivations can be straightforwardly applied to other approximations such as GF(2) \cite{Casida_1989,Casida_1991,SzaboBook,Stefanucci_2013,Ortiz_2013,Phillips_2014,Phillips_2015,Rusakov_2014,Rusakov_2016,Hirata_2015,Hirata_2017,Backhouse_2021,Backhouse_2020b,Backhouse_2020a,Pokhilko_2021a,Pokhilko_2021b,Pokhilko_2022} or $T$-matrix. \cite{Liebsch_1981,Bickers_1989a,Bickers_1991,Katsnelson_1999,Katsnelson_2002,Zhukov_2005,vonFriesen_2010,Romaniello_2012,Gukelberger_2015,Muller_2019,Friedrich_2019,Biswas_2021,Zhang_2017,Li_2021b,Loos_2022}
|
||||
Note that throughout the manuscript we focus on the $GW$ approximation but the subsequent derivations can be straightforwardly applied to other self-energies such as the one derived from the GF(2) \cite{Casida_1989,Casida_1991,SzaboBook,Stefanucci_2013,Ortiz_2013,Phillips_2014,Phillips_2015,Rusakov_2014,Rusakov_2016,Hirata_2015,Hirata_2017,Backhouse_2021,Backhouse_2020b,Backhouse_2020a,Pokhilko_2021a,Pokhilko_2021b,Pokhilko_2022} (or second Born) or $T$-matrix \cite{Liebsch_1981,Bickers_1989a,Bickers_1991,Katsnelson_1999,Katsnelson_2002,Zhukov_2005,vonFriesen_2010,Romaniello_2012,Gukelberger_2015,Muller_2019,Friedrich_2019,Biswas_2021,Zhang_2017,Li_2021b,Loos_2022} (or Bethe-Goldstone) approximations.
|
||||
|
||||
The manuscript is organized as follows.
|
||||
We begin by reviewing the $GW$ approximation in Sec.~\ref{sec:gw} and then briefly review the SRG formalism in Sec.~\ref{sec:srg}.
|
||||
We begin by reviewing the $GW$ approximation in Sec.~\ref{sec:gw} and then briefly introduce the SRG formalism in Sec.~\ref{sec:srg}.
|
||||
A perturbative analysis of SRG applied to $GW$ is presented in Sec.~\ref{sec:srggw}.
|
||||
The computational details are provided in Sec.~\ref{sec:comp_det} before turning to the results section.
|
||||
This section starts by
|
||||
Our conclusions are drawn in Sec.~\ref{sec:conclusion}.
|
||||
Unless otherwise stated, atomic units are used throughout.
|
||||
|
||||
%=================================================================%
|
||||
%\section{Theoretical background}
|
||||
|
Loading…
Reference in New Issue
Block a user