Comment on: "Transforms for idempotency purification of density matrices in linear-scaling electronic- structure calculations" [Chem. Phys. Lett. 340 (2001) 552-558]

S Habershon, FR Manby*

*Corresponding author for this work

Research output: Contribution to journalEditorial (Academic Journal)peer-review


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. (C) 2002 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Article numberPII S0009-2614(02)00160-4
Pages (from-to)527-528
Number of pages2
JournalChemical Physics Letters
Issue number5-6
Publication statusPublished - 18 Mar 2002

Cite this