Locally self-consistent Green’s function approach to the electronic structure problem

I.A. Abrikosov, S.I. Simak, B. Johansson, Andrei Ruban, Hans Lomholt Skriver

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Abstract

The locally self-consistent Green's function (LSGF) method is an order-N method for calculation of the electronic structure of systems with an arbitrary distribution of atoms of different kinds on an underlying crystal lattice. For each atom Dyson's equation is used to solve the electronic multiple scattering problem in a local interaction zone (LIZ) embedded in an effective medium judiciously chosen to minimize the size of the, LIZ. The excellent real-space convergence of the LSGF calculations and the reliability of its results are demonstrated for a broad spectrum of metallic alloys with different degree of order. The relation of the convergence of our method to fundamental properties of the system, that is, the effective cluster interactions, is discussed.
Original languageEnglish
JournalPhysical Review B
Volume56
Issue number15
Pages (from-to)9319-9334
ISSN2469-9950
DOIs
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) by the American Physical Society.

Keywords

  • TIGHT-BINDING
  • IMPURITY CALCULATIONS
  • BINDING MOLECULAR-DYNAMICS
  • DENSITY-MATRIX
  • SYSTEM-SIZE
  • COHERENT-POTENTIAL APPROXIMATION
  • GROUND-STATE
  • RANDOM SUBSTITUTIONAL ALLOYS
  • TOTAL-ENERGY
  • SCALING ALGORITHM

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