Nonuniqueness of algebraic first-order density-matrix functionals

Jian Wang and Peter J. Knowles
Phys. Rev. A 92, 012520 – Published 27 July 2015

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.

  • Received 4 May 2015

DOI:https://doi.org/10.1103/PhysRevA.92.012520

©2015 American Physical Society

Authors & Affiliations

Jian Wang*

  • School of Science, Huzhou University, Zhejiang 10083, China

Peter J. Knowles

  • School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom

  • *jwang572@hotmail.com
  • KnowlesPJ@Cardiff.ac.uk

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Vol. 92, Iss. 1 — July 2015

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