title: Relativistic optimized effective potential method-application to alkali metals.
abstract: We present a relativistic formulation of the optimized effective potential method (ROEP) and its implementation within the Korringa-Kohn-Rostoker multiple scattering formalism. The scheme is an all-electron approach, treating core and band states formally on the same footing. We use exact exchange (EXX) as an approximation to the exchange correlation functional. Numerical four-component wavefunctions for the description of core and valence electrons and the corresponding ingredients of the ROEP integral equation are employed. The exact exchange expression for the valence states is reformulated in terms of the electronic Green's function that in turn is evaluated by making use of multiple scattering formalism. We present and discuss the application of the formalism to non-magnetic alkali metals.
authors.affiliation: Ludwig-Maximilians-Universität München, Department Chemie und Biochemie, Physikalische Chemie, Butenandtstraße 11, D-81377 München, Germany.
authors.forename: D
authors.initials: D
authors.lastname: Ködderitzsch
authors.forename: H
authors.initials: H
authors.lastname: Ebert
authors.forename: H
authors.initials: H
authors.lastname: Akai
authors.forename: E
authors.initials: E
authors.lastname: Engel