Theory and convergence properties of the screened Korringa-Kohn-Rostoker method

R. Zeller, P. H. Dederichs, B. Újfalussy, L. Szunyogh, P. Weinberger

Research output: Contribution to journalArticle

231 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8807-8812
Number of pages6
JournalPhysical Review B
Volume52
Issue number12
DOIs
Publication statusPublished - 1995

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Multiple scattering
Large scale systems
Computational complexity
Atoms
reference systems
derivation
decay
scattering
atoms

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Theory and convergence properties of the screened Korringa-Kohn-Rostoker method. / Zeller, R.; Dederichs, P. H.; Újfalussy, B.; Szunyogh, L.; Weinberger, P.

In: Physical Review B, Vol. 52, No. 12, 1995, p. 8807-8812.

Research output: Contribution to journalArticle

Zeller, R. ; Dederichs, P. H. ; Újfalussy, B. ; Szunyogh, L. ; Weinberger, P. / Theory and convergence properties of the screened Korringa-Kohn-Rostoker method. In: Physical Review B. 1995 ; Vol. 52, No. 12. pp. 8807-8812.
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