Density-functional theory with additional basic variables: Extended Legendre transform

Paul W. Ayers and Patricio Fuentealba
Phys. Rev. A 80, 032510 – Published 14 September 2009

Abstract

In a recent series of papers, Higuchi and Higuchi defined an extended constrained-search procedure by extending the Levy constrained search by adding additional constraints. As shown here, this procedure can be equivalently formulated in terms of Lieb’s Legendre transformation functional. The Legendre transform approach has advantages in cases where the additional constraints are restrictive enough to cause problems with N-representability.

  • Received 27 February 2009

DOI:https://doi.org/10.1103/PhysRevA.80.032510

©2009 American Physical Society

Authors & Affiliations

Paul W. Ayers1 and Patricio Fuentealba2

  • 1Department of Chemistry, McMaster University, Hamilton, Ontario, Canada L8S 4M1
  • 2Department of Physics, Faculty of Science, University of Chile, 653-Santiago, Chile

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Issue

Vol. 80, Iss. 3 — September 2009

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