Practical error bounds for properties in plane-wave electronic structure calculations - Inria - Institut national de recherche en sciences et technologies du numérique
Pré-Publication, Document De Travail Année : 2021

Practical error bounds for properties in plane-wave electronic structure calculations

Résumé

We propose accurate computable error bounds for quantities of interest in electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an estimation of the error in terms of the residual of the solved equations, which is then efficiently approximated with computable terms. After providing coarse bounds based on an analysis of the inverse Jacobian, we improve on these bounds by solving a linear problem in a small dimension that involves a Schur complement. We numerically show how accurate these bounds are on a few representative materials, namely silicon, gallium arsenide and titanium dioxide.
Fichier principal
Vignette du fichier
main.pdf (941.6 Ko) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03408321 , version 1 (29-10-2021)
hal-03408321 , version 2 (18-06-2022)

Identifiants

Citer

Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Antoine Levitt. Practical error bounds for properties in plane-wave electronic structure calculations. 2021. ⟨hal-03408321v1⟩
223 Consultations
187 Téléchargements

Altmetric

Partager

More