Exchange potentials are considered in a Dirac‐Slater local density approximation, with the aim of simultaneously treating orbital polarization and relativistic effects in open‐shell systems. A simple moment‐polarized scheme analogous to the spin‐unrestricted nonrelativistic theory is developed, and illustrated by application to diatomic FeO.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry