Libkrylov A modular open-source software library for extremely large on-the-fly matrix computations

Libkrylov : A modular open-source software library for extremely large on-the-fly matrix computations

© 2023 Wiley Periodicals LLC.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 44(2023), 11 vom: 30. Apr., Seite 1105-1118
Auteur principal: Rappoport, Dmitrij (Auteur)
Autres auteurs: Bekoe, Samuel, Mohanam, Luke Nambi, Le, Scott, George, Naje', Shen, Ziyue, Furche, Filipp
Format: Article en ligne
Langue:English
Publié: 2023
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Krylov space methods TDDFT TDHF iterative algorithms open-source software
Description
Résumé:© 2023 Wiley Periodicals LLC.
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
Description:Date Completed 23.03.2023
Date Revised 23.03.2023
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.27068