Density functional calculations for atoms in the first transition series

Academic Article


  • s-d interconfigurational energies and spin-flip energies for atoms in the first transition series are examined in the self-interaction-corrected local spin density approximation (SIC-LSDA). The results are substantially improved over previous LSDA calculations and SIC-LSDA calculations employing sphericalized orbital densities. The implications for accurate cohesive energy calculations and molecular bonding in iron-series dimers are discussed. © 1983 American Institute of Physics.
  • Authors

    Published In

    Digital Object Identifier (doi)

    Author List

  • Harrison JG
  • Start Page

  • 2265
  • End Page

  • 2269
  • Volume

  • 79
  • Issue

  • 5