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

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 $L_{tr}$.Comment: 7 pages, 5 figure

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of Si3N4 polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.Comment: 6 pages, 3 figure

On the emergence of helicity in rotating stratified turbulence

We perform numerical simulations of decaying rotating stratified turbulence and show, in the Boussinesq framework, that helicity (velocity-vorticity correlation), as observed in super-cell storms and hurricanes, is spontaneously created due to an interplay between buoyancy and rotation common to large-scale atmospheric and oceanic flows. Helicity emerges from the joint action of eddies and of inertia-gravity waves (with inertia and gravity with respective associated frequencies $f$ and $N$), and it occurs when the waves are sufficiently strong. For $N/f < 3$ the amount of helicity produced is correctly predicted by a quasi-linear balance equation. Outside this regime, and up to the highest Reynolds number obtained in this study, namely $Re\approx 10000$, helicity production is found to be persistent for $N/f$ as large as $\approx 17$, and for $ReFr^2$ and $ReRo^2$ respectively as large as $\approx 100$ and $\approx 24000$.Comment: 10 pages, 5 figure

A Native Hymenopteran Predator of \u3ci\u3eAgonopterix Alstroemeriana\u3c/i\u3e (Lepidoptera: Oecophoridae) in East-Central Illinois

Agonopterix alstroemeriana is a European oecophorid moth that defoliates poison hemlock (Conium maculatum), a noxious Eurasian weed extensively naturalized throughout temperate Australia, New Zealand, North America, and South America. Throughout western North America, and increasingly in the Midwest and Northeast, A. alstroemeriana has been utilized in poison hemlock eradication programs. We report, for the first time, predation on A. alstroemeriana by Euodynerus foraminatus (Hymenoptera: Eumenidae), a native solitary wasp that paralyzes these and other lepidopteran larvae and uses them to provision its nests. The presence of an effective predator may reduce the impact of A. alstroemeriana in biological control programs