Fully relativistic multiple scattering calculations for general potentials

Ebert, H.; Braun, J.; Ködderitzsch, D. und Mankovsky, S. (2016): Fully relativistic multiple scattering calculations for general potentials. In: Physical Review B, Bd. 93, Nr. 7, 75145

Abstract

The formal basis for fully relativistic Korringa-Kohn-Rostoker (KKR) or multiple scattering calculations for the electronic Green function in case of a general potential is discussed. Simple criteria are given to identify situations that require to distinguish between right-and left-hand-side solutions to the Dirac equation when setting up the electronic Green function. In addition, various technical aspects of an implementation of the relativistic KKR for general local and nonlocal potentials will be discussed.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 2469-9950
• Sprache: Englisch