Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2021

Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach

Xavier Blase

Résumé

We present an implementation of the GW space-time approach that allows cubicscaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron susceptibility is constructed in a time representation over a non-uniform distribution of real-space locations {r k } optimized within a separable resolution-of-the-identity framework to reproduce standard Coulomb-fitting calculations with meV accuracy. The compactness of the obtained {r k } distribution leads to a crossover with the standard Coulomb-fitting scheme for system sizes below a few hundred electrons. The needed analytic continuation follows a recent approach that requires the continuation of the screened Coulomb potential rather than the much more structured self-energy. The present scheme is benchmarked over large molecular sets and scaling properties are demonstrated on a family of defected hexagonal boron-nitride flakes containing up to 6000 electrons.
Fichier principal
Vignette du fichier
2101.11966.pdf (914.93 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03211752 , version 1 (29-04-2021)

Identifiants

Citer

Ivan Duchemin, Xavier Blase. Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach. Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2383-2393. ⟨10.1021/acs.jctc.1c00101⟩. ⟨hal-03211752⟩
33 Consultations
66 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More