Broken Symmetry in Density-Functional Theory: Analysis and Cure

Details Broken Symmetry in Density-Functional Theory: Analysis and Cure Broken Symmetry in Density-Functional Theory: Analysis and Cure

2003-10-17

arxiv.org/abs/cond-mat/0310412v1

Physics

Condensed Matter

4 pages, 4 figures, submitted to PRL

Scientific paper

10.1103/PhysRevB.69.153101

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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