diff --git a/Manuscript/SRGGW.tex b/Manuscript/SRGGW.tex index ec6232f..11a2540 100644 --- a/Manuscript/SRGGW.tex +++ b/Manuscript/SRGGW.tex @@ -62,8 +62,8 @@ \begin{document} -% \title{A Similarity Renormalization Group Approach To Many-Body Perturbation Theory} -\title{Tackling The Intruder-State Problem In Many-Body Perturbation Theory: A Similarity Renormalization Group Approach/Perspective} +\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} @@ -74,7 +74,12 @@ \affiliation{\LCPQ} \begin{abstract} -Here comes the abstract. +The family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems and its affordability. +Despite this, self-consistent versions still pose challenges in terms of convergence. +A recent study \href{https://doi.org/10.1063/5.0089317}{[J. Chem. Phys. 156, 231101 (2022)]} has linked these convergence issues to the intruder-state problem. +In this work, a perturbative analysis of the similarity renormalization group (SRG) approach is performed on Green's function methods. +The resulting SRG-based regularized self-energy significantly accelerates the convergence of self-consistent $GW$ methods. +Furthermore, it enables us to derive, from first principles, the expression of a new naturally Hermitian form of the static self-energy that can be employed in quasiparticle self-consistent $GW$ (qs$GW$) calculations. %\bigskip %\begin{center} % \boxed{\includegraphics[width=0.5\linewidth]{TOC}} @@ -101,7 +106,6 @@ The $GW$ method approximates the self-energy $\Sigma$ which relates the exact in \end{equation} where $1 = (\bx_1, t_1)$ is a composite coordinate gathering spin-space and time variables. 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 perturbative expansion with respect to the screened Coulomb potential $W$ yields the so-called $GW$ approximation \cite{Hedin_1965,Martin_2016} \begin{equation} \label{eq:gw_selfenergy} @@ -535,7 +539,7 @@ This transformation is done gradually starting from the states that have the lar \centering \includegraphics[width=\linewidth]{fig1.pdf} \caption{ - Add caption + Functional form of the qs$GW$ self-energy (left) for $\eta = 1$ and the SRG-$GW$ self-energy (right) for $s = 1/(2\eta^2)$. \label{fig:fig1}} \end{figure*} %%% %%% %%% %%%