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IOP Publishing, Journal of Physics: Condensed Matter, 21(21), p. 215801, 2009

DOI: 10.1088/0953-8984/21/21/215801

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Correlation in narrow nanorods: a variational potential–configuration interaction scheme

Journal article published in 2009 by Josep Planelles Fuster, Joan Ignasi Climente Plasencia ORCID, Miguel Royo Valls ORCID, José Luis Movilla Rosell
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This paper is available in a repository.

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Abstract

Full configuration interaction calculations for two electrons in narrow semiconductor nanorods are carried out employing different orbital basis sets. It is shown that the usual configurations built from single-particle states cannot yield a correct singlet-triplet energetic order regardless of the basis size, as they miss the correlation energy. Mean-field optimized orbitals partially correct this drawback. A new approach is introduced, based on a simple variational procedure, which yields robust results.