Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computations.
Krylov space methods
TDDFT
TDHF
iterative algorithms
open-source software
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
30 Apr 2023
30 Apr 2023
Historique:
received:
02
12
2022
accepted:
27
12
2022
pubmed:
14
1
2023
medline:
14
1
2023
entrez:
13
1
2023
Statut:
ppublish
Résumé
We present the design and implementation of libkrylov, an open-source library for solving matrix-free eigenvalue, linear, and shifted linear equations using Krylov subspace methods. The primary objectives of libkrylov are flexible API design and modular structure, which enables integration with specialized matrix-vector evaluation "engines." Libkrylov features pluggable preconditioning, orthonormalization, and tunable convergence control. Diagonal (conjugate gradient, CG), Davidson, and Jacobi-Davidson preconditioners are available, along with orthonormal and nonorthonormal (nKs) schemes. All functionality of libkrylov is exposed via Fortran and C application programming interfaces (APIs). We illustrate the performance of libkrylov for eigenvalue calculations arising in time-dependent density functional theory (TDDFT) in the Tamm-Dancoff approximation (TDA) and discuss the convergence behavior as a function of preconditioning and orthonormalization methods.
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1105-1118Subventions
Organisme : National Science Foundation
Informations de copyright
© 2023 Wiley Periodicals LLC.
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