Broken symmetry in density-functional theory: Analysis and cure
Loading...
Access rights
© 2004 American Physical Society (APS). This is the accepted version of the following article: Harju, A. & Räsänen, E. & Saarikoski, H. & Puska, M. J. & Nieminen, Risto M. & Niemelä, K. 2004. Broken symmetry in density-functional theory: Analysis and cure. Physical Review B. Volume 69, Issue 15. 153101/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.153101, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.69.153101.
Final published version
URL
Journal Title
Journal ISSN
Volume Title
School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
2004
Major/Subject
Mcode
Degree programme
Language
en
Pages
153101/1-4
Series
Physical Review B, Volume 69, Issue 15
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
Keywords
quantum dots, density-functional theory
Other note
Citation
Harju, A. & Räsänen, E. & Saarikoski, H. & Puska, M. J. & Nieminen, Risto M. & Niemelä, K. 2004. Broken symmetry in density-functional theory: Analysis and cure. Physical Review B. Volume 69, Issue 15. 153101/1-4. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.69.153101.