A similarity renormalization group approach to Green's function methods - Archive ouverte HAL
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2023

A similarity renormalization group approach to Green's function methods

Résumé

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. 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 SRG formalism enables us to derive, from first principles, the expression of a naturally static and Hermitian form of the self-energy that can be employed in quasiparticle self-consistent $GW$ (qs$GW$) calculations. The resulting SRG-based regularized self-energy significantly accelerates the convergence of qs$GW$ calculations, slightly improves the overall accuracy, and is straightforward to implement in existing code.
Fichier principal
Vignette du fichier
2303.05984.pdf (1.7 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Licence
Domaine public

Dates et versions

hal-04025835 , version 1 (13-03-2023)

Licence

Domaine public

Identifiants

Citer

Antoine Marie, Pierre-François Loos. A similarity renormalization group approach to Green's function methods. Journal of Chemical Theory and Computation, 2023, 19 (13), pp.3943-3957. ⟨10.1021/acs.jctc.3c00281⟩. ⟨hal-04025835⟩
30 Consultations
22 Téléchargements

Altmetric

Partager

More