Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

Abstract

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 $\delta_{l>l_{tr}}$ are negligible. Historically, $L_{max}$ is set equal to $L_{tr}$; however, a more proper procedure retains free-electron and single-site contributions for $L_{max}>L_{tr}$ with $\delta_{l>l_{tr}}$ set to zero [Zhang and Butler, Phys. Rev. B {\bf 46}, 7433]. We present a numerically efficient and accurate \emph{augmented}-KKR Green's function formalism that solves the KKR secular equations by matrix inversion [$\mathcal{R}^3$ process with rank $N(l_{tr}+1)^2$] and includes higher-order $L$ contributions via linear algebra [$\mathcal{R}^2$ process with rank $N(l_{max}+1)^2$]. Augmented-KKR yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. For fcc Cu, bcc Fe and L$1_0$ CoPt, we present the formalism and numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus $L_{max}$ for a given $L_{tr}$.