The transmission coefficient of a wavepacket traversing a potential barrier can be determined by steady state calculations carried out in imaginary time instead of by real time dynamical calculations. The general argument is verified for the Eckart barrier potential by a comparison of transmission coefficients calculated from real and imaginary time solutions of the Schroedinger equation. The correspondence demonstrated here allows a formulation for the reaction rate that avoids difficulties due to both rare events and explicitly time dependent calculations. 5 refs., 2 figs.

An RF power balance method is used to measure the synchrotron radiation losses and the wake field losses. We present the history of the losses in the Low Energy Ring (LER) and the High Energy Ring (HER) during the last several runs of PEP-II.

We investigate the couplings between different energy band valleys in a MOSFET device using self-consistent calculations of million-atom Schroedinger-Poisson Equations. Atomistic empirical pseudopotentials are used to describe the device Hamiltonian and the underlying bulk band structure. The MOSFET device is under nonequilibrium condition with a source-drain bias up to 2V, and a gate potential close to the threshold potential. We find that all the intervalley couplings are small, with the coupling constants less than 3 meV. As a result, the system eigenstates derived from different bulk valleys can be calculated separately. This will significantly reduce the simulation time, because the diagonalization of the Hamiltonian matrix scales as the third power of the total number of basis functions.

It has been proposed that during growth under anaerobic oroxygen-limited conditions Shewanella oneidensis MR-1 uses theserine-isocitrate lyase pathway common to many methylotrophic anaerobes,in which formaldehyde produced from pyruvate is condensed with glycine toform serine. The serine is then transformed through hydroxypyruvate andglycerate to enter central metabolism at phosphoglycerate. To examine itsuse of the serine-isocitrate lyase pathway under anaerobic conditions, wegrew S. oneidensis MR-1 on [1-13C]lactate as the sole carbon source witheither trimethylamine N-oxide (TMAO) or fumarate as an electron acceptor.Analysis of cellular metabolites indicates that a large percentage(>75 percent) of lactate was partially oxidized to either acetate orpyruvate. The 13C isotope distributions in amino acids and other keymetabolites indicate that, under anaerobic conditions, a complete serinepathway is not present, and lactate is oxidized via a highly reversibleserine degradation pathway. The labeling data also suggest significantactivity in the anaplerotic (malic enzyme and phosphoenolpyruvatecarboxylase) and glyoxylate shunt (isocitrate lyase and malate synthase)reactions. Although the tricarboxylic acid (TCA) cycle is often observedto be incomplete in many other anaerobes (absence of 2-oxoglutaratedehydrogenase activity), isotopic labeling supports the existence of acomplete TCA cycle in S. oneidensis MR-1 under TMAO reductioncondition.

We are continuing the development of the Hydroacoustic Blockage Assessment Tool (HABAT) which is designed for use by analysts to predict which hydroacoustic monitoring stations can be used in discrimination analysis for any particular event. The research involves two approaches (1) model-based assessment of blockage, and (2) ground-truth data-based assessment of blockage. The tool presents the analyst with a map of the world, and plots raypath blockages from stations to sources. The analyst inputs source locations and blockage criteria, and the tool returns a list of blockage status from all source locations to all hydroacoustic stations. We are currently using the tool in an assessment of blockage criteria for simple direct-path arrivals. Hydroacoustic data, predominantly from earthquake sources, are read in and assessed for blockage at all available stations. Several measures are taken. First, can the event be observed at a station above background noise? Second, can we establish backazimuth from the station to the source. Third, how large is the decibel drop at one station relative to other stations. These observational results are then compared with model estimates to identify the best set of blockage criteria and used to create a set of blockage maps for each station. The …

The electronic structure of multiferroic BiFeO{sub 3} has been studied using soft-X-ray emission spectroscopy. The fluorescence spectra exhibit that the valence band is mainly composed of O 2p state hybridized with Fe 3d state. The band gap corresponding to the energy separation between the top of the O 2p valence band and the bottom of the Fe 3d conduction band is 1.3 eV. The soft-X-ray Raman scattering reflects the features due to charge transfer transition from O 2p valence band to Fe 3d conduction band. These findings are similar to the result of electronic structure calculation by density functional theory within the local spin-density approximation that included the effect of Coulomb repulsion between localized d states.

Four isotopes of rutherfordium,254-257Rf, were produced by the 208Pb(48Ti, xn)256-xRf and 208Pb(50Ti, xn)258-xRf reactions (x = 1, 2) at the Lawrence Berkeley National Laboratory 88-Inch Cyclotron. Excitation functions were measured for the 1n and 2n exit channels. A maximum likelihood technique, which correctly accounts for the changing cross section at all energies subtended by the targets, was used to fit the 1n data to allow a more direct comparison between excitation functions obtained under different experimental conditions. The maximum 1n crosssections of the 208Pb(48Ti, n)255Rf and 208Pb(50Ti, n)257Rf reactions obtained from fits to the experimental data are 0.38 +/- 0.07 nb and 40 +/-5 nb, respectively. Excitation functions for the 2n exit channel were also measured, with maximum cross sections of nb for the 48Ti induced reaction, and 15.7 +/- 0.2 nb for the 50Ti induced reaction. The impact of the two neutron difference in the projectile on the 1n cross section is discussed. The results are compared to the Fusion by Diffusion model developed by Swiatecki, Wilczynska, and Wilczynski.

We investigate the discretized version of the compact Randall-Sundrum model. By studying the mass eigenstates of the lattice theory, we demonstrate that for warped space, unlike for flat space, the strong coupling scale does not depend on the IR scale and lattice size. However, strong coupling does prevent us from taking the continuum limit of the lattice theory. Nonetheless, the lattice theory works in the manifestly holographic regime and successfully reproduces the most significant features of the warped theory. It is even in some respects better than the KK theory, which must be carefully regulated to obtain the correct physical results. Because it is easier to construct lattice theories than to find exact solutions to GR, we expect lattice gravity to be a useful tool for exploring field theory in curved space.

The ultra-fast switching of power MOSFETs, in {approx}1ns, is very challenging. This is largely due to the parasitic inductance that is intrinsic to commercial packages used for both MOSFETs and drivers. Parasitic gate and source inductance not only limit the voltage rise time on the MOSFET internal gate structure but can also cause the gate voltage to oscillate. This paper describes a hybrid approach that substantially reduces the parasitic inductance between the driver and MOSFET gate as well as between the MOSFET source and its external connection. A flip chip assembly is used to directly attach the die-form power MOSFET and driver on a PCB. The parasitic inductances are significantly reduced by eliminating bond wires and minimizing lead length. The experimental results demonstrate ultra-fast switching of the power MOSFET with excellent control of the gate-source voltage.

Thermal damage was applied to LX-17 at 190 C for several hours. The damaged LX-17 samples, after cooled down to room temperature, were characterized for their material properties (density, porosity, permeability, moduli), safety, and performance. Weight losses upon thermal exposure were insignificant (< 0.1% wt.). The damaged LX-17 samples expanded, resulting in a bulk density reduction of 4.3%. Subsequent detonation measurements (cylinder tests) were conducted on the thermally-damaged LX-17 samples. The results showed that the fractions of damaged LX-17 reacted were slightly lower than those of pristine LX-17. The thermally damaged LX-17 had a detonation velocity of 7.315 mm/{micro}s, lower than that (7.638 mm/{micro}s) of pristine LX-17. Detonation energy density for the damaged LX-17 was 5.08 kJ/cm{sup 3}, about 9.0% lower than the detonation energy density of 5.50 kJ/cm{sup 3} for the pristine LX-17. The break-out curves showed reaction zone lengths for pristine LX-17 and damaged LX-17 were similar but the damaged samples had ragged detonation fronts.

Contrary to the conventional wisdom, electronic states in a 'well behaved' semiconductor alloy such as Ga{sub x}In{sub 1-x}P may drastically deviate from a Bloch state, which can be true even for band edge states if they are derived from degenerate critical points. For Ga{sub x}In{sub 1-x}P in the entire composition range, k-space spectral analyses are performed for the important critical points, revealing the significance of the (near) resonant inter-and intra-valley scatterings of the fluctuation potential in the alloy. The non-trivial implications of such scatterings on the transport and strain effect are discussed.

High-quality colloidal CdTe quantum wires having purposefully controlled diameters in the range of 5-11 nm are grown by the solution-liquid-solid (SLS) method, using Bi-nanoparticle catalysts, cadmium octadecylphosphonate and trioctylphosphine telluride as precursors, and a TOPO solvent. The wires adopt the wurtzite structure, and grow along the [002] direction (parallel to the c axis). The size dependence of the band gaps in the wires are determined from the absorption spectra, and compared to the experimental results for high-quality CdTe quantum dots. In contrast to the predictions of an effective-mass approximation, particle-in-a-box model, and previous experimental results from CdSe and InP dot-wire comparisons, the band gaps of CdTe dots and wires of like diameter are found to be experimentally indistinguishable. The present results are analyzed using density functional theory under the local-density approximation by implementing a charge-patching method. The higher-level theoretical analysis finds the general existence of a threshold diameter, above which dot and wire band gaps converge. The origin and magnitude of this threshold diameter is discussed.

Instabilities of the bunch form in storage rings may be induced through the wake field arising from corrugations in the vacuum chamber, or from the wake and precursor fields due to coherent synchrotron radiation (CSR). For over forty years the linearized Vlasov equation has been applied to calculate the threshold in current for an instability, and the initial growth rate. Increasing interest in nonlinear aspects of the motion has led to numerical solutions of the nonlinear Vlasov equation, augmented with Fokker-Planck terms to describe incoherent synchrotron radiation in the case of electron storage rings. This opens the door to much deeper studies of coherent instabilities, revealing a rich variety of nonlinear phenomena. Recent work on this topic by the author and collaborators is reviewed.

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The STAR collaboration at RHIC reports measurements of theinclusive yield of non-photonic electrons, which arise dominantly fromsemi-leptonic decays of heavy flavor mesons, over a broad range oftransverse momenta (1.2<pt<10 gevc) in pp, dAu, and AuAucollisions at sqrt sNN = 200 GeV. The non-photonic electron yieldexhibits unexpectedly large suppression in central AuAu collisions athigh pt, suggesting substantial heavy quark energy loss at RHIC. Thecentrality and \pt dependences of the suppression provide constraints ontheoretical models of suppression.

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We present a new linearly scaling three-dimensional fragment (LS3DF) method for large scale ab initio electronic structure calculations. LS3DF is based on a divide-and-conquer approach, which incorporates a novel patching scheme that effectively cancels out the artificial boundary effects due to the subdivision of the system. As a consequence, the LS3DF program yields essentially the same results as direct density functional theory (DFT) calculations. The fragments of the LS3DF algorithm can be calculated separately with different groups of processors. This leads to almost perfect parallelization on tens of thousands of processors. After code optimization, we were able to achieve 35.1 Tflop/s, which is 39% of the theoretical speed on 17,280 Cray XT4 processor cores. Our 13,824-atom ZnTeO alloy calculation runs 400 times faster than a direct DFT calculation, even presuming that the direct DFT calculation can scale well up to 17,280 processor cores. These results demonstrate the applicability of the LS3DF method to material simulations, the advantage of using linearly scaling algorithms over conventional O(N{sup 3}) methods, and the potential for petascale computation using the LS3DF method.

At the Savannah River Site (SRS), near Aiken South Carolina, there is a crucial need to remove residual quantities of highly radioactive iron-based sludge from large select underground storage tanks (e.g., 19,000 liters of sludge per tank), in order to support tank closure. The use of oxalic acid is planned to dissolve the residual sludge, hence, helping in the removal. Based on rigorous testing, primarily using 4 and 8 wt% oxalic acid solutions, it was concluded that the more concentrated the acid, the greater the amount of residual sludge that would be dissolved; hence, a baseline technology on using 8 wt% oxalic acid was developed. In stark contrast to the baseline technology, reports from other industries suggest that the dissolution will most effectively occur at 1 wt% oxalic acid (i.e., maintaining the pH near 2). The driver for using less oxalic acid is that less (i.e., moles) would decrease the severity of the downstream impacts (i.e., required oxalate solids removal efforts). To determine the initial feasibility of using 1 wt% acid to dissolve &gt; 90% of the sludge solids, about 19,000 liters of representative sludge was modeled using about 530,000 liters of 0 to 8 wt% oxalic acid solutions. With …

We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.

The cleaning of Si{sub 0.85}Ge{sub 0.15} surfaces using HCl and HF solutions is studied using synchrotron radiation photoelectron spectroscopy. The HF solution is found to be effective in removing both the Si oxide and the Ge oxide while the HCl solution can only remove part of the Ge oxide. For samples treated with HF, four spectral components are needed to fit the Ge 3d photoemission spectra. One is the bulk component and the other three are attributed to the surface Ge atoms with mono-hydride, di-hydride and tri-hydride terminations, respectively.

Two significant seismic events were analyzed using the crustal velocity model developed under this contract. The M{sub W} = 4.55 Korea earthquake of January 20, 2007 occurred in the Republic of Korea on land and within the dense digital seismic network. Using P-wave arrivals from 60 broadband, short-period and acceleration stations, the event occurred at 37.68N, 128.58E at a depth of 7.5 km at 20070120115653.8. Source inversion was performed using the accelerometer recordings in the 0.05-0.20 Hz band the broadband data in the 0.02-0.10 Hz band, with identical focal mechanisms and source depths of 9 and 11 km, respectively. This is the largest event on land in South Korea since the M{sub W} 4.7 event on December 13, 1996. Forward modeling of the waveforms at INCN and MDJ indicates the ability of the current model to match observations on the Korean Peninsula and the effect of significant pulse shape modification for paths that partially cross the Sea of Japan. The results of using the local network data provide a ground truth point for other studies analyzing seismic events on the peninsula. The isotropic seismic moment of the October 9, 2006 North Korea explosion was estimated from the Rayleigh-wave spectral amplitudes …

Mesh-based PDE simulation codes are becoming increasingly sophisticated and rely on advanced meshing and discretization tools. Unfortunately, it is still difficult to interchange or interoperate tools developed by different communities to experiment with various technologies or to develop new capabilities. To address these difficulties, we have developed component interfaces designed to support the information flow of mesh-based PDE simulations. We describe this information flow and discuss typical roles and services provided by the geometry, mesh, and field components of the simulation. Based on this delineation for the roles of each component, we give a high-level description of the abstract data model and set of interfaces developed by the Department of Energy's Interoperable Tools for Advanced Petascale Simulation (ITAPS) center. These common interfaces are critical to our interoperability goal, and we give examples of several services based upon these interfaces including mesh adaptation and mesh improvement.

The electronic structures of BiFeO{sub 3} (BF) and Mn-doped BiFeO{sub 3} (BF(Mn)) have been studied by X-ray absorption spectroscopy (XAS) and soft-X-ray emission spectroscopy (SXES). The BF and BF(Mn) have the mixed valence state of Fe{sup 2+} and Fe{sup 3+}. The valence band is mainly composed of O 2p state hybridized with the majority-spin t{sub 2g} and e{sub g} orbitals of Fe 3d state. The conduction band is composed of the minority-spin t{sub 2g} and e{sub g} orbitals of Fe 3d. The band gaps of BF and BF(Mn) are estimated to be 1.3 eV and 2.7 eV, respectively. The increase of band gap with Mn substitution contributes to the change of bandwidth of valence band.

We present a fully 3D atomistic quantum mechanical simulation for nanometered MOSFET using a coupled Schroedinger equation and Poisson equation approach. Empirical pseudopotential is used to represent the single particle Hamiltonian and linear combination of bulk band (LCBB) method is used to solve the million atom Schroedinger's equation. We studied gate threshold fluctuations and threshold lowering due to the discrete dopant configurations. We compared our results with semiclassical simulation results. We found quantum mechanical effects increase the threshold fluctuation while decreases the threshold lowering. The increase of threshold fluctuation is in agreement with previous study based on approximated density gradient approach to represent the quantum mechanical effect. However, the decrease in threshold lowering is in contrast with the previous density gradient calculations.