Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations
© 2016 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 37(2016), 12 vom: 05. Mai, Seite 1059-67 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2016
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article coupled-cluster methods quasi-Newton solvers sparse correction sparsity |
| Résumé: | © 2016 Wiley Periodicals, Inc. We present an algorithm for reducing the computational work involved in coupled-cluster (CC) calculations by sparsifying the amplitude correction within a CC amplitude update procedure. We provide a theoretical justification for this approach, which is based on the convergence theory of inexact Newton iterations. We demonstrate by numerical examples that, in the simplest case of the CCD equations, we can sparsify the amplitude correction by setting, on average, roughly 90% nonzero elements to zeros without a major effect on the convergence of the inexact Newton iterations |
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| Description: | Date Completed 12.08.2016 Date Revised 11.04.2016 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24293 |