On the density-functional description of the electron affinities of Ca and Sc
Résumé
The stability of the negative Ca and Sc ions is discussed in the framework of the density functional theory, and the role of a self-interaction correction for the correlation energy is examined. We conclude that the approximations currently in use do not accurately describe the intershell exchange and correlation.
Domaines
Articles anciens| Origine | Accord explicite pour ce dépôt |
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