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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/SRGGW

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Antoine Marie 2023-02-07 09:42:43 +01:00
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Manuscript/SRGGW.tex
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\affiliation{\LCPQ} \affiliation{\LCPQ}
\begin{abstract} \begin{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. 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 combined with its cost-effectiveness.
Despite this, self-consistent versions still pose challenges in terms of convergence. 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. 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. 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. 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. Furthermore, the SRG formalism 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.
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