Abstract
A variational treatment of the occupation numbers in the local-density approximation that incorporates variable pseudoenergies, rather than the Kohn-Sham eigenvalues, into the Fermi-Dirac distribution function is introduced. Iterative gradient algorithms are used for direct variation of the pseudoenergies. Static and quasidynamical simulations on , , and Mn are presented.
- Received 29 October 1990
DOI:https://doi.org/10.1103/PhysRevB.43.7312
©1991 American Physical Society