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Comment on: "Transforms for idempotency purification of density matrices in linear-scaling electronic- structure calculations"
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Habershon, Scott and Manby, F. R.. (2002) Comment on: "Transforms for idempotency purification of density matrices in linear-scaling electronic- structure calculations". Chemical Physics Letters, Vol. 354 (No. 5-6). p. 527. ISSN 1873-4448
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Official URL: http://dx.doi.org/10.1016/S0009-2614(02)00160-4
Abstract
In a recent Letter, Holas introduced nth-order generalizations of the McWeeny canonical purification scheme, hoping that these might be useful in linear-scaling electronic structure theory methods that rely on purification of density matrices. In this comment we show that for theories that use purification to guide unconstrained optimizations, the generalizations offer no advantage. (
| Item Type: | Journal Article |
|---|---|
| Divisions: | Faculty of Science > Chemistry |
| Journal or Publication Title: | Chemical Physics Letters |
| Publisher: | Elsevier BV |
| ISSN: | 1873-4448 |
| Date: | March 2002 |
| Volume: | Vol. 354 |
| Number: | No. 5-6 |
| Page Range: | p. 527 |
| Identification Number: | 10.1016/S0009-2614(02)00160-4 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| URI: | http://wrap.warwick.ac.uk/id/eprint/50635 |
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