Broken symmetry in density-functional theory: Analysis and cure
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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en
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4
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Physical Review B, Volume 69, issue 15, pp. 1-4
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.Description
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Harju, A, Räsänen, E, Saarikoski, H, Puska, M J, Nieminen, R M & Niemelä, K 2004, 'Broken symmetry in density-functional theory: Analysis and cure', Physical Review B, vol. 69, no. 15, 153101, pp. 1-4. https://doi.org/10.1103/PhysRevB.69.153101