Broken symmetry in density-functional theory: Analysis and cure

A. Harju, E. Räsänen, H. Saarikoski, M. J. Puska, R. M. Nieminen, and K. Niemelä
Phys. Rev. B 69, 153101 – Published 1 April 2004
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Abstract

We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry-breaking results from the single-configuration wave function used in the mean-field approach. As a general cure we present a scheme that systematically incorporates several configurations into the density-functional theory and restores the symmetry. This cure is easily applicable to any density-functional approach.

  • Received 26 January 2004

DOI:https://doi.org/10.1103/PhysRevB.69.153101

©2004 American Physical Society

Authors & Affiliations

A. Harju, E. Räsänen, H. Saarikoski, M. J. Puska, and R. M. Nieminen

  • Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT, Finland

K. Niemelä

  • Theoretical Physics, University of Oulu, P.O. Box 3000, FIN-90014 University of Oulu, Finland

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Issue

Vol. 69, Iss. 15 — 15 April 2004

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