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Broken Symmetry in Density-Functional Theory: Analysis and Cure

A. Harju·E. Rasanen·H. Saarikoski·M. J. Puska·R. M. Nieminen·K. Niemela
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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.

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A. Harju, E. Rasanen, H. Saarikoski, M. J. Puska, R. M. Nieminen, K. Niemela. 2003-10-17. Broken Symmetry in Density-Functional Theory: Analysis and Cure. https://doi.org/10.1103/physrevb.69.153101

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