The band gap bowing and the electron localization ofGaxIn1-xN are calculated using both the local density approximation (LDA)and screened-exchange local density functional (sX-LDA) methods. Thecalculated sX-LDA band gaps are in good agreement with the experimentallyobserved values, with errors of -0.26 and 0.09 eV for bulk GaN and InN,respectively. The LDA band gap errors are 1.33 and 0.81 eV for GaN andInN, in order. In contrast to the gap itself, the band gap bowingparameter is found to be very similar in sX-LDA and LDA. We identify thelocalization of hole states in GaxIn1-xN alloys along In-N-In chains. Thepredicted localizationis stronger in sX-LDA.

We are developing a new parallel 3D wave propagation code at LLNL called WPP (Wave Propagation Program). WPP is being designed to incorporate the latest developments in embedded boundary and mesh refinement technology for finite difference methods, as well as having an efficient portable implementation to run on the latest supercomputers at LLNL. We are currently exploring seismic wave applications, including a recent effort to compute ground motions for the 1906 Great San Francisco Earthquake. This paper will briefly describe the wave propagation problem, features of our numerical method to model it, implementation of the wave propagation code, and results from the 1906 Great San Francisco Earthquake simulation.

Magnetic resonance imaging (MRI) is a noninvasive andversatile methodology that has been applied in many disciplines1,2. Thedetection sensitivity of conventional Faraday detection of MRI depends onthe strength of the static magnetic field and the sample "fillingfactor." Under circumstances where only low magnetic fields can be used,and for samples with low spin density or filling factor, the conventionaldetection sensitivity is compromised. Alternative detection methods withhigh sensitivity in low magnetic fields are thus required. Here we showthe first use of a laser-based atomic magnetometer for MRI detection inlow fields. Our technique also employs remote detection which physicallyseparates the encoding and detection steps3-5, to improve the fillingfactor of the sample. Potentially inexpensive and using a compactapparatus, our technique provides a novel alternative for MRI detectionwith substantially enhanced sensitivity and time resolution whileavoiding the need for cryogenics.

Both the no-core shell model and the effective interaction hyperspherical harmonic approaches are applied to the calculation of different response functions to external electromagnetic probes, using the Lorentz integral transform method. The test is performed on the four-body nuclear system, within a simple potential model. The quality of the agreement in the various cases is discussed, together with the perspectives for rigorous ab initio calculations of cross sections of heavier nuclei.

We present the results of ab initio calculations for elasticelectron scattering by tetrahydrofuran (THF) using the complex Kohnvariational method. We carried out fixed-nuclei calculations at theequilibrium geometry of the target molecule for incident electronenergies up to 20 eV. The calculated momentum transfer cross sectionsclearly reveal the presence of broad shape resonance behavior in the 8-10eV energy range, in agreement with recent experiments. The calculateddifferential cross sections at 20 eV, which include the effects of thelong-range electron-dipole interaction, are alsofound to be in agreementwith the most recent experimental findings.