Broken symmetry in density-functional theory: Analysis and cure

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

Research output: Contribution to journalArticleScientificpeer-review

24 Citations (Scopus)
103 Downloads (Pure)

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.
Original languageEnglish
Article number153101
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B
Volume69
Issue number15
DOIs
Publication statusPublished - 1 Apr 2004
MoE publication typeA1 Journal article-refereed

Keywords

  • DFT
  • ED
  • SDW

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