Pseudoenergies for simulations on metallic systems

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 ${\mathrm{C}}_{2}$, ${\mathrm{Al}}_{4}$, and ${\mathrm{Al}}_{12}$Mn are presented.