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

Abstract

Abstract. Full configuration interaction calculations of 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 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