Fully relativistic multiple scattering calculations for general potentials

Ebert, H.; Braun, J.; Ködderitzsch, D. and Mankovsky, S. (2016): Fully relativistic multiple scattering calculations for general potentials. In: Physical Review B, Vol. 93, No. 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.

• Item Type: Journal article
• Faculties: Chemistry and Pharmacy > Department of Chemistry
• Subjects: 500 Science > 540 Chemistry
• ISSN: 2469-9950
• Language: English