Correlation and spin polarization in quantum dots:Local spin density functional theory revisited

Borgh, M. ORCID: https://orcid.org/0000-0003-4243-7051, Toreblad, M., Koskinen, M., Manninen, M., Åberg, S. and Reimann, S. M. (2005) Correlation and spin polarization in quantum dots:Local spin density functional theory revisited. International Journal of Quantum Chemistry, 105 (6). pp. 817-825. ISSN 0020-7608

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Abstract

Using quantum dot artificial atoms as a simple toy model, we reflect on the question of whether spin density functional theory (SDFT) can accurately describe correlation effects in low-dimensional fermion systems. Different expressions for the local density approximation of the exchange-correlation energy for the two-dimensional electron gas, such as the much-used functional of Tanatar and Ceperley, and the recent suggestion by Attaccalite et al., are compared with the results of a numerical diagonalization of the many-body Hamiltonian matrix in the limit of small electron numbers. For systems with degeneracies, as shown in the present work for the example of a spin triplet with S = 1, the direct comparison with configuration interaction (CI) methods demonstrates that the spin representation of SDFT may, under certain circumstances, produce artificial energy splittings between states that belong to the same spin multiplet. For a singlet ground state with S = Sz = 0, however, the correlation functions of the CI solutions confirm the spin-density wave states found earlier within the SDFT method.

Item Type: Article
Uncontrolled Keywords: configuration interaction calculations,density functional method,quantum dots,spin symmetry,spin-density waves,atomic and molecular physics, and optics,condensed matter physics,physical and theoretical chemistry ,/dk/atira/pure/subjectarea/asjc/3100/3107
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Depositing User: LivePure Connector
Date Deposited: 01 Aug 2022 09:30
Last Modified: 13 Aug 2022 02:26
URI: https://ueaeprints.uea.ac.uk/id/eprint/87015
DOI: 10.1002/qua.20802

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