Density functional calculations for atoms in the first transition series

摘要

shyphen;dinterconfigurational energies and spinhyphen;flip energies for atoms in the first transition series are examined in the selfhyphen;interactionhyphen;corrected local spin density approximation (SIChyphen;LSDA). The results are substantially improved over previous LSDA calculations and SIChyphen;LSDA calculations employing sphericalized orbital densities. The implications for accurate cohesive energy calculations and molecular bonding in ironhyphen;series dimers are discussed.