Abstract
A formulation of the relativistic optimized potential method (ROPM) within spin-density functional theory is presented. Various forms of the corresponding ROPM equations are given that allow to determine the spin-averaged and spin-dependent exchange-correlation fields. For a numerical basis-set-free implementation of the scheme, we use the exact exchange. Results are presented for a number of free atoms that demonstrate the implication of the fully relativistic approach as well as the impact of making use of the Krieger-Li-Iafarate approximation. The application of the present ROPM scheme to solids is briefly discussed.
- Received 19 September 2007
DOI:https://doi.org/10.1103/PhysRevB.77.045101
©2008 American Physical Society