Theory and convergence properties of the screened Korringa-Kohn-Rostoker method
- 15 September 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 52 (12), 8807-8812
- https://doi.org/10.1103/physrevb.52.8807
Abstract
Within the framework of the generalized multiple-scattering theory, a conceptually clear and transparent derivation of the real-space screened Korringa-Kohn-Rostoker method is presented. It is suggested that, by a suitable choice of the reference system, a fast exponential spatial decay of the structure constants can be obtained. This opens the way to treat large-scale systems in real space with a computational complexity that scales more favorably than the usual increase with the third power of the number of atoms.Keywords
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