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Original Articles

Screened KKR with hard-core potentials

, , , , &
Pages 449-456 | Published online: 20 Aug 2009
 

Abstract

We have implemented screening in the fully relativistic spin-polarized version of the real-space Korringa-Kohn-Rostoker (KKR) band-structure method. Exploiting the resulting sparsity of the KKR matrix, we were able to accelerate the matrix inversions considerably. The factors determining the convergence of the method as a function of atoms in the cluster are discussed. and we show results obtained for the magnetic and orbital moment of elemental Ni.

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