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Nonuniqueness of algebraic first-order density-matrix functionals

Wang, Jian and Knowles, Peter James 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: 04 Jun 2017 08:16
URI: http://orca.cardiff.ac.uk/id/eprint/75144

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