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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 figures

The elementary excitations of vibration in solids are phonons. But in liquids phonons are extremely short-lived and marginalized. In this letter through classical and ab-initio molecular dynamics simulations of the liquid state of various metallic systems we show that different excitations, the local configurational excitations in the atomic connectivity network, are the elementary excitations in high temperature metallic liquids. We also demonstrate that the competition between the configurational excitations and phonons determines the so-called crossover phenomenon in liquids. These discoveries open the way to the explanation of various complex phenomena in liquids, such as fragility and the rapid increase in viscosity toward the glass transition, in terms of these excitations.

We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional derivative of the Coulomb energy with respect to the density, where the Coulomb energy is calculated explicitly in terms of the pair density of the Kohn-Sham orbitals. This is accomplished by taking advantage of an orthonormal and complete basis that is an explicit functional of the density that then allows for the functional differentiation of the pair density with respect to the density to be performed explicitly. This approach leads to a new formalism that provides an analytic, closed-form determination of the exchange potential. This method is applied to one-dimensional model systems and to the atoms Helium through Krypton based on an exchange only implementation. Comparison of our total energies (denoted SIF) to those obtained using the usual Hartree-Fock (HF) and optimized effective potential (OEP) methods reveals the hierarchy $E_{\rm HF} \le E_{\rm OEP} \le E_{\rm SIF}$ that is indicative of the greater variation freedom implicit in the former two methods.

We report an upper bound on the strain amplitude of gravitational wave bursts in a waveband from around 800Hz to 1.25kHz. In an effective coincident observing period of 62 hours, the prototype laser interferometric gravitational wave detectors of the University of Glasgow and Max Planck Institute for Quantum Optics, have set a limit of 4.9E-16, averaging over wave polarizations and incident directions. This is roughly a factor of 2 worse than the theoretical best limit that the detectors could have set, the excess being due to unmodelled non-Gaussian noise. The experiment has demonstrated the viability of the kind of observations planned for the large-scale interferometers that should be on-line in a few years time., Comment: 11 pages, 2 postscript figures

We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024 nodes and 2 compute processors per node. The electron density at each site is determined by solving the multiple scattering equation for atoms within a specified distance of the atom under consideration. Because this method is carried out in real space it is ideal for treating amorphous alloys. We have adapted the code to the calculation of the electronic properties of amorphous alloys. In these calculations we determine the potentials in the atomic sphere approximation self consistently at each site, unlike previous calculations[2] where we determined the potentials self consistently at an average site. With these self-consistent potentials, we then calculate electronic properties of various amorphous alloy systems. We present calculated total electronic densities of states for amorphous Ni$_{80}$P$_{20}$ and Ni$_{40}$Pd$_{40}$P$_{20}$ with 300 atoms in a supercell., Comment: 10 pages, plain tex, 2 figures. Paper accepted for publication in Proceedings of LAM-9 and Journal of non-Crystalline Solids. Please request preprints from J.C. Swihart (jcs@gibbs.physics.indiana.edu)