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- W2091201024 abstract "The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of $N$ scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number ${L}_{max}={(l,m)}_{max}$, while scattering matrices, which determine spectral properties, are truncated at ${L}_{tr}={(l,m)}_{tr}$ where phase shifts ${ensuremath{delta}}_{l>{l}_{tr}}$ are negligible. Historically, ${L}_{max}$ is set equal to ${L}_{tr}$, which is correct for large enough ${L}_{max}$ but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for ${L}_{max}>{L}_{tr}$ with ${ensuremath{delta}}_{l>{l}_{tr}}$ set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992)]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion $[{mathcal{R}}^{3}$ process with rank $N{({l}_{tr}+1)}^{2}]$ and includes higher-$L$ contributions via linear algebra $[{mathcal{R}}^{2}$ process with rank $N{({l}_{max}+1)}^{2}]$. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and $mathrm{L}{1}_{0}$ CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus ${L}_{max}$ for a given ${L}_{tr}$." @default.
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- W2091201024 date "2014-11-04" @default.
- W2091201024 modified "2023-10-02" @default.
- W2091201024 title "Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism" @default.
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- W2091201024 doi "https://doi.org/10.1103/physrevb.90.205102" @default.
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