Broken Symmetry in Density-Functional Theory: Analysis and Cure
Condensed Matter
2009-11-10 v1
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.
Cite
@article{arxiv.cond-mat/0310412,
title = {Broken Symmetry in Density-Functional Theory: Analysis and Cure},
author = {A. Harju and E. Rasanen and H. Saarikoski and M. J. Puska and R. M. Nieminen and K. Niemela},
journal= {arXiv preprint arXiv:cond-mat/0310412},
year = {2009}
}
Comments
4 pages, 4 figures, submitted to PRL