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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
This paper is available in a repository.
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.