Nonuniqueness of algebraic first-order density-matrix functionals

Wang, Jian and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2015. Nonuniqueness of algebraic first-order density-matrix functionals. Physical review A 92 (1) , 012520. 10.1103/PhysRevA.92.012520

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Abstract

By explicit construction of counterexamples having the same eigenvalue spectrum of one-matrix, but different two-matrix, we show that density-matrix functionals for the electronic energy that are based solely on the eigenvalues of the one-matrix cannot be unique in functional representation of the two-matrix. The one-to-many mapping may be understood either through the number of independent parameters or the contraction relation.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Additional Information:	PDF uploaded in accordance with publisher's policies at http://www.sherpa.ac.uk/romeo/issn/1050-2947/ (accessed 4.9.15).
Publisher:	American Physical Society
ISSN:	1050-2947
Date of First Compliant Deposit:	30 March 2016
Last Modified:	06 May 2023 04:58
URI:	https://orca.cardiff.ac.uk/id/eprint/75144

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