Unphysical Discontinuities, Intruder States and Regularization in GW Methods - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2022

Unphysical Discontinuities, Intruder States and Regularization in GW Methods

Enzo Monino
  • Fonction : Auteur
Pierre-Francois Loos

Résumé

By recasting the non-linear frequency-dependent GW quasiparticle equation into a linear eigenvalue problem, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the GW approximation. Considering the GW self-energy as an effective Hamiltonian, it is shown that these issues are key signatures of strong correlation in the (N ± 1)-electron states and can be directly related to the intruder state problem. A simple and efficient regularization procedure inspired by the similarity renormalization group is proposed to avoid such issues and speed up convergence of partially self-consistent GW calculations.
Fichier principal
Vignette du fichier
2202.11589.pdf (566.46 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03586690 , version 1 (24-02-2022)

Identifiants

Citer

Enzo Monino, Pierre-Francois Loos. Unphysical Discontinuities, Intruder States and Regularization in GW Methods. Journal of Chemical Physics, 2022, 156 (23), pp.231101. ⟨10.1063/5.0089317⟩. ⟨hal-03586690⟩
30 Consultations
33 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More