Knowles, Peter James  ORCID: https://orcid.org/0000-0003-4657-6331
2015.
Compressive sampling in configuration interaction wavefunctions.
Molecular Physics
113
(13-14)
, pp. 1655-1660.
10.1080/00268976.2014.1003621
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Abstract
The problem is considered of generating approximate quantum-mechanical wavefunctions that have as many as possible coefficients held exactly to zero for a given desired accuracy. Two approaches are adopted. In the first, perturbation theory within the Davidson diagonalisation algorithm is used to mask off small coefficients in the wavefunction against a predefined target energy threshold. Second, sparsity is introduced by penalty-function optimisation, with a norm-based compressive-sampling penalty function that decreases with increasing sparsity. The first approach is found to be robust and reliable, whereas the second does not succeed in keeping the wavefunction sparse.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Professional Services > Advanced Research Computing @ Cardiff (ARCCA) Schools > Chemistry |
| Subjects: | Q Science > QD Chemistry |
| Uncontrolled Keywords: | configuration interaction, electron correlation, compression |
| Additional Information: | Published online: 23 Jan 2015 |
| Publisher: | Taylor & Francis |
| ISSN: | 0026-8976 |
| Date of First Compliant Deposit: | 30 March 2016 |
| Date of Acceptance: | 27 December 2014 |
| Last Modified: | 16 Nov 2024 04:15 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/69669 |
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