Exact‐exchange Extension Of The Local‐spin‐density Approximation In Atoms. II. The Iron Series

Stefano Baroni

 nstitut de Physique Theorique, Ecole Poly technique Federale de Lausanne, CH-I015 Lausanne, Switzerland 

 (Received l3 February 1984; accepted 1 March 1984) 

 s-d interconfigurational energies, s-spin flip energies, and ionization potentials for atoms in the first transition series are calculated within a local-spin-density scheme, where the exchange is treated exactly. The results so obtained are in better agreement with experiments than those obtained by the Hartree-Fock (HF) or local-spin-density approximations (LSDA), while they are of the same quality as those obtained by the self-interaction-corrected (SIC) version of the LSDA. The merits of the proposed scheme with respect to the other mentioned approximations are discussed in detail.

 

https://sci-hub.se/10.1063/1.446639