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At least 1,045 records · Page 58

Ordering Unstructured Meshes for Sparse Matrix Computations on Leading Parallel Systems

The ability of computers to solve hitherto intractable problems and simulate complex processes using mathematical models makes them an indispensable part of modern science and engineering. Computer simulations of large-scale realistic applications usually require solving a set of non-linear partial differential equations (PDES) over a finite region. For example, one thrust area in the DOE Grand Challenge projects is to design future accelerators such as the SpaHation Neutron Source (SNS). Our colleagues at SLAC need to model complex RFQ cavities with large aspect ratios. Unstructured grids are currently used to resolve the small features in a large computational domain; dynamic mesh adaptation will be added in the future for additional efficiency. The PDEs for electromagnetics are discretized by the FEM method, which leads to a generalized eigenvalue problem Kx = AMx, where K and M are the stiffness and mass matrices, and are very sparse. In a typical cavity model, the number of degrees of freedom is about one million. For such large eigenproblems, direct solution techniques quickly reach the memory limits. Instead, the most widely-used methods are Krylov subspace methods, such as Lanczos or Jacobi-Davidson. In all the Krylov-based algorithms, sparse matrix-vector multiplication (SPMV) must be performed repeatedly. Therefore, the efficiency of SPMV usually determines the eigensolver speed. SPMV is also one of the most heavily used kernels in large-scale numerical simulations.

Oliker, Leonid↗

Kernel PLS Estimation of Single-trial Event-related Potentials

Nonlinear kernel partial least squaes (KPLS) regressior, is a novel smoothing approach to nonparametric regression curve fitting. We have developed a KPLS approach to the estimation of single-trial event related potentials (ERPs). For improved accuracy of estimation, we also developed a local KPLS method for situations in which there exists prior knowledge about the approximate latency of individual ERP components. To assess the utility of the KPLS approach, we compared non-local KPLS and local KPLS smoothing with other nonparametric signal processing and smoothing methods. In particular, we examined wavelet denoising, smoothing splines, and localized smoothing splines. We applied these methods to the estimation of simulated mixtures of human ERPs and ongoing electroencephalogram (EEG) activity using a dipole simulator (BESA). In this scenario we considered ongoing EEG to represent spatially and temporally correlated noise added to the ERPs. This simulation provided a reasonable but simplified model of real-world ERP measurements. For estimation of the simulated single-trial ERPs, local KPLS provided a level of accuracy that was comparable with or better than the other methods. We also applied the local KPLS method to the estimation of human ERPs recorded in an experiment on co,onitive fatigue. For these data, the local KPLS method provided a clear improvement in visualization of single-trial ERPs as well as their averages. The local KPLS method may serve as a new alternative to the estimation of single-trial ERPs and improvement of ERP averages.

Rosipal, Roman↗

Neutronics studies of uranium-based fully ceramic micro-encapsulated fuel for PWRs

This study evaluates the core neutronics and fuel cycle characteristics using uranium-based fully ceramic micro-encapsulated (FCM) fuel in a pressurized water reactor (PWR). Specific PWR assembly designs with FCM fuel have been developed, which by virtue of their TRISO particle-based elements are expected to achieve higher fuel burnups while also increasing the tolerance to fuel failures. The SCALE 6.1 code package, developed and maintained at ORNL, was the primary software used to model the assembly designs. Analysis was performed using the SCALE double-heterogeneous (DH) fuel modeling capabilities; however, the Reactivity-Equivalent Physical Transformation (RPT) method was used for lattice calculations due to the long run times associated with the SCALE DH capability. In order to understand the impact on reactivity and reactor operating cycle length, a parametric study was performed by varying TRISO particle design features, such as kernel diameter, coating layer thicknesses, and packing fraction. Also, other features such as the selection of matrix material (SiC, zirconium) and fuel rod dimensions were studied. After evaluating different uranium-based fuels, the higher compound density of uranium mononitride (UN) proved to be favorable, as the parametric studies showed that the FCM particle fuel design will need roughly 12% additional fissile material in comparison to that of a standard UO{sub 2} rod in order to match the lifetime of an 18-month PWR cycle. Neutronically, the FCM fuel designs evaluated maintain acceptable design features in the areas of fuel lifetime and temperature coefficients of reactivity, as well as pin cell and assembly peaking factors. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Prediction of Subsidence of Buildings as a Result of Earthquakes by Gaussian Process Regression

Subsidence of a foundation caused by liquefaction of sandy soil is a critical step in the creation of a building. Seven measured indicators of soil liquefaction in the course of an earthquake were selected as key impacting indicators that predict subsidence of a building. These indicators are the earthquake intensity EI, length–height ratio L/H, average contact pressure p, width-depth ratio, relative density D{sub R}, thickness of the non-liquefied layer, and the depth of the gravel layer. Furthermore, as a probabilistic machine learning kernel and powerful tool for solving highly nonlinear problems, Gaussian process regression (GPR model) can meet execution time requirements and assure a high level of precision of subsidence prediction due to the intrinsic defects of theoretical analysis and numerical calculation. A total of 41 groups of typical cases were first selected as a training sample and 20 groups of typical cases were defined as a test sample, where these cases possess input test value and were obtained at the yield of the prediction accuracy from the GPR model. Next, the PLS method, MLR method and LSSVM method were selected to verify the validity and reliability of the GPR model. Finally, the simulation result shows that the GPR model can improve the prediction precision for the case of the above problems and is of great value for practical applications.

58 GEOSCIENCES↗

A General Method for Estimating Bulk 2D Projections of Ice Particle Shape: Theory and Applications

The orientation of falling ice particles directly influences estimates of microphysical and radiative bulk quantities as well as in situ retrievals of size, shape, and mass. However, retrieval efforts and bulk calculations often incorporate very basic orientations or ignore these effects altogether. To address this deficiency, this study develops a general method for projecting bulk distributions of particle shape for arbitrary orientations. The Amoroso distribution provides the most general bulk aspect ratio distribution for gamma-distributed particle axis lengths. The parameters that govern the behavior of this aspect ratio distribution depend on the assumed relationship between mass, maximum dimension, and aspect ratio. Individual spheroidal geometry allows for eccentricity quantities to linearly map onto ellipse analogs, whereas aspect ratio quantities map nonlinearly. For particles viewed from their side, this analytic distinction leads to substantially larger errors in projected aspect ratio than for projected eccentricity. Distribution transformations using these mapping equations and numerical integration of projection kernels show that both truncation of size distributions and changes in Gaussian dispersion can alter the modality and shape of projection distributions. As a result, the projection process can more than triple the relative entropy between the spheroidal and projection distributions for commonly assumed model and orientation parameters. This shape uncertainty is maximized for distributions of highly eccentric particles and for particles like aggregates that are thought to fall with large canting-angle deviations. As a result, the methods used to report projected aspect ratios and the corresponding values should be questioned.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Timescales of Land Surface Evapotranspiration Response

Soil and vegetation exert strong control over the evapotranspiration rate, which couples the land surface water and energy balances. A method is presented to quantify the timescale of this surface control using daily general circulation model (GCM) simulation values of evapotranspiration and precipitation. By equating the time history of evaporation efficiency (ratio of actual to potential evapotranspiration) to the convolution of precipitation and a unit kernel (temporal weighting function), response functions are generated that can be used to characterize the timescales of evapotranspiration response for the land surface model (LSM) component of GCMS. The technique is applied to the output of two multiyear simulations of a GCM, one using a Surface-Vegetation-Atmosphere-Transfer (SVAT) scheme and the other a Bucket LSM. The derived response functions show that the Bucket LSM's response is significantly slower than that of the SVAT across the globe. The analysis also shows how the timescales of interception reservoir evaporation, bare soil evaporation, and vegetation transpiration differ within the SVAT LSM.

Scott, Russell↗

Validation of Thermal Scattering Laws for Light Water at Elevated Temperatures with Diffusion Experiments

Light water is the most important neutron moderator in many reactor applications. Thermal neutron scattering kernels for H bound in H 2 O are represented by ENDF-format thermal scattering laws (TSLs) evaluated at discrete temperatures T . Nuclear data evaluations are conventionally validated utilizing a combination of critical benchmarks and experimental cross section data. Existing public critical benchmarks may be inadequate for testing water TSLs over the full range of T of interest in reactor applications, and experimental thermal scattering cross section data for water is sparse at elevated T . In this work, MC21 is used to simulate the decay of the equilibrium thermal neutron flux in light-water spheres of several radii. The fundamental-mode time eigenvalue $\mathcal{a}$ is calculated at 22 °C and 227 °C (at saturation pressure) for each sphere using three different H-H 2 O TSLs. Fitting $\mathcal{a}$ to a polynomial function of geometric buckling allows calculation of the thermal neutron diffusion length L . Extrapolation lengths are treated as a function of the transport mean free path and geometry. Experimental L data from 25 publications at 49 temperatures (from 10 °C to 295 °C), computed by several different time-dependent and space-dependent decay methods, is used to develop an empirical fit of L vs. T . The MC21-calculated L for the TSLs tested are within ±1% of the predicted values at 22 °C and 227 °C. This validation approach, which may be repeated at arbitrary T , constitutes an integral benchmark specific to and characterizing the detailed physics of the thermal scattering kernel applied.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SU-F-J-75: Accuracy and Stability of Electron Density Measurements Across Patient Size Using Dual Energy CT

Purpose: Dual energy (DE) CT can be used to characterize tissue composition. One application of DE CT is to measure electron density (ED, rho) and atomic number (Z) for use in radiation therapy treatment planning. This work evaluated the accuracy and stability of ED estimation as patient size varied for both single-energy (SE) and DE CT. Methods: An ED phantom (CIRS) and four torso-shaped water tanks (lateral widths 15, 25, 35 and 45 cm) containing 8 tissue-simulating cylinders of known ED were scanned on a dual-source CT system (Siemens Somatom Force) in SE (120 kV) and DE (90/150Sn) modes. Additional scans were performed on the 15 and 25 cm water tanks using DE techniques of 70/150Sn and 80/150Sn, respectively. CTDIvol was matched for all SE and DE scans for a given phantom size. Images were reconstructed using quantitative kernels to preserve CT number accuracy. ED was estimated in each test cylinder and in solid and liquid water using calibration measurements acquired in the CIRS phantom (SE) and a Rho-Z algorithm (DE). Results: ED estimates showed good agreement with the nominal ED values when using Rho-Z (slope = 1.0051, R2 = 0.9982). Mean percent error was similar between SE (1.21%) and DE (1.28%). Mean deviation across patient size decreased 34% (1.43% with SE, 0.95% with DE). When compared to 90/150Sn, DE techniques of 70/150Sn and 80/150Sn showed mean differences in ED of 0.43% and 0.15%, respectively. Conclusion: While both DE Rho-Z and SE CT number calibration methods are both accurate for estimating ED, Rho-Z offers the advantages of having less variability across patient size, not requiring a phantom calibration, and being able to distinguish between materials of similar attenuation, but different chemical composition. Low kV DE pairs are an option in small patients due to lack of effect on ED accuracy. This research was supported by Siemens Healthcare.

60 APPLIED LIFE SCIENCES↗

Investigation of miscibility of p(3hydroxybutyrate-co-3hydroxyhexanoate) and epoxidized natural rubber blends

Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate [P(3HB-co-3HHx)] produced by C. necator PHB{sup −}4 harboring phaC{sub cs} from crude palm kernel oil with 21 mol% of 3-hydroxyhexanoate and epoxidized natural rubber with 25 mol% of epoxy content (ENR-25) were used to study the miscibility of the blends by attenuated total reflection-Fourier transform infrared (ATR-FTIR) and differential scanning calorimetry (DSC). The polymers used were purified and the blends were prepared by solution casting method. Nuclear magnetic resonance (NMR) spectra confirm the purity and molecular structures of P(3HB-co-3HHx) and ENR-25. FTIR spectra for different compositions of P(3HB-co-3HHx) and ENR-25 blends show absorbance change of the absorbance bands but with no significant shifting of the absorbance bands as the P(3HB-co-3HHx) content decreases, which shows that there is no intermolecular interaction between the parent polymer blends. On top of that, there are two T{sub g}s present for the blends and both remain constant for different compositions which corresponds to the T{sub g}s of the parent polymers. This indicates that the blends are immiscible.

36 MATERIALS SCIENCE↗

Optimal Temperature Grid for Accurate Doppler Kernel Reconstruction

For computational efficiency, both Monte Carlo and deterministic neutron transport codes often rely on pre-tabulated cross section sets and simple interpolation schemes to represent the Doppler broadening of the cross sections at a needed temperature. Accurate accounting of Doppler effects is of paramount importance for reactor analysis since it impacts the power distribution and the reactor response during transients. Temperature interpolation methods for Doppler broadening have traditionally been physically motivated engineering curve-fits, selected upon best-performance criteria on important nuclides.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Flutter and Divergence Analysis using the Generalized Aeroelastic Analysis Method

The Generalized Aeroelastic Analysis Method (GAAM) is applied to the analysis of three well-studied checkcases: restrained and unrestrained airfoil models, and a wing model. An eigenvalue iteration procedure is used for converging upon roots of the complex stability matrix. For the airfoil models, exact root loci are given which clearly illustrate the nature of the flutter and divergence instabilities. The singularities involved are enumerated, including an additional pole at the origin for the unrestrained airfoil case and the emergence of an additional pole on the positive real axis at the divergence speed for the restrained airfoil case. Inconsistencies and differences among published aeroelastic root loci and the new, exact results are discussed and resolved. The generalization of a Doublet Lattice Method computer code is described and the code is applied to the calculation of root loci for the wing model for incompressible and for subsonic flow conditions. The error introduced in the reduction of the singular integral equation underlying the unsteady lifting surface theory to a linear algebraic equation is discussed. Acknowledging this inherent error, the solutions of the algebraic equation by GAAM are termed 'exact.' The singularities of the problem are discussed and exponential series approximations used in the evaluation of the kernel function shown to introduce a dense collection of poles and zeroes on the negative real axis. Again, inconsistencies and differences among published aeroelastic root loci and the new 'exact' results are discussed and resolved. In all cases, aeroelastic flutter and divergence speeds and frequencies are in good agreement with published results. The GAAM solution procedure allows complete control over Mach number, velocity, density, and complex frequency. Thus all points on the computed root loci can be matched-point, consistent solutions without recourse to complex mode tracking logic or dataset interpolation, as in the k and p-k solution methods.

Edwards, John W.↗

Efficient Implementation of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor

This paper presents the implementation and performance of the highly accurate CCSD(T) quantum chemistry method on the Intel Xeon Phi coprocessor within the context of the NWChem computational chemistry package. The widespread use of highly correlated methods in electronic structure calculations is contingent upon the interplay between advances in theory and the possibility of utilizing the ever-growing computer power of emerging heterogeneous architectures. We discuss the design decisions of our implementation as well as the optimizations applied to the compute kernels and data transfers between host and coprocessor. We show the feasibility of adopting the Intel Many Integrated Core Architecture and the Intel Xeon Phi coprocessor for developing efficient computational chemistry modeling tools. Remarkable scalability is demonstrated by benchmarks. Our solution scales up to a total of 62560 cores with the concurrent utilization of Intel Xeon processors and Intel Xeon Phi coprocessors.

Environmental Molecular Sciences Laboratory↗

Integrated Multiscale Modeling of Molecular Computing Devices

Significant advances were made on all objectives of the research program. We have developed fast multiresolution methods for performing electronic structure calculations with emphasis on constructing efficient representations of functions and operators. We extended our approach to problems of scattering in solids, i.e. constructing fast algorithms for computing above the Fermi energy level. Part of the work was done in collaboration with Robert Harrison and George Fann at ORNL. Specific results (in part supported by this grant) are listed here and are described in greater detail. (1) We have implemented a fast algorithm to apply the Green's function for the free space (oscillatory) Helmholtz kernel. The algorithm maintains its speed and accuracy when the kernel is applied to functions with singularities. (2) We have developed a fast algorithm for applying periodic and quasi-periodic, oscillatory Green's functions and those with boundary conditions on simple domains. Importantly, the algorithm maintains its speed and accuracy when applied to functions with singularities. (3) We have developed a fast algorithm for obtaining and applying multiresolution representations of periodic and quasi-periodic Green's functions and Green's functions with boundary conditions on simple domains. (4) We have implemented modifications to improve the speed of adaptive multiresolution algorithms for applying operators which are represented via a Gaussian expansion. (5) We have constructed new nearly optimal quadratures for the sphere that are invariant under the icosahedral rotation group. (6) We obtained new results on approximation of functions by exponential sums and/or rational functions, one of the key methods that allows us to construct separated representations for Green's functions. (7) We developed a new fast and accurate reduction algorithm for obtaining optimal approximation of functions by exponential sums and/or their rational representations.

99 GENERAL AND MISCELLANEOUS↗

Excitonic effects in oxyhalide scintillating host compounds

Ab-initio calculations based on density functional theory have been performed to study the electronic, optical, mechanical, and vibrational properties of scintillator host compounds YOX (X = F, Cl, Br, and I). Semiempirical dispersion correction schemes are used to find the effect of van der Waals forces on these layered compounds and we found this effect to be negligible except for YOBr. Calculations of phonons and elastic constants showed that all the compounds studied here are both dynamically and mechanically stable. YOF and YOI are found to be indirect band gap insulators while YOCl and YOBr are direct band gap insulators. The band gap is found to decrease as we move from fluorine to iodine, while the calculated refractive index shows the opposite trend. As the band gap decreases on going down the periodic table from YOF to YOI, the luminescence increases. The excitonic binding energy calculated, within the effective mass approximation, is found to be more for YOF than the remaining compounds, suggesting that the excitonic effect to be more in YOF than the other compounds. The optical properties are calculated within the Time-Dependent Density Functional Theory (TDDFT) and compared with results obtained within the random phase approximation. The TDDFT calculations, using the newly developed bootstrap exchange-correlation kernel, showed significant excitonic effects in all the compounds studied here.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Multiangle Implementation of Atmospheric Correction (MAIAC):: Radiative Transfer Basis and Look-up Tables - 1

This paper describes a radiative transfer basis of the algorithm MAIAC which performs simultaneous retrievals of atmospheric aerosol and bidirectional surface reflectance from the Moderate Resolution Imaging Spectroradiometer (MODIS). The retrievals are based on an accurate semianalytical solution for the top-of-atmosphere reflectance expressed as an explicit function of three parameters of the Ross-Thick Li-Sparse model of surface bidirectional reflectance. This solution depends on certain functions of atmospheric properties and geometry which are precomputed in the look-up table (LUT). This paper further considers correction of the LUT functions for variations of surface pressure/height and of atmospheric water vapor, which is a common task in the operational remote sensing. It introduces a new analytical method for the water vapor correction of the multiple ]scattering path radiance. It also summarizes the few basic principles that provide a high efficiency and accuracy of the LUT ]based radiative transfer for the aerosol/surface retrievals and optimize the size of LUT. For example, the single-scattering path radiance is calculated analytically for a given surface pressure and atmospheric water vapor. The same is true for the direct surface-reflected radiance, which along with the single-scattering path radiance largely defines the angular dependence of measurements. For these calculations, the aerosol phase functions and kernels of the surface bidirectional reflectance model are precalculated at a high angular resolution. The other radiative transfer functions depend rather smoothly on angles because of multiple scattering and can be calculated at coarser angular resolution to reduce the LUT size. At the same time, this resolution should be high enough to use the nearest neighbor geometry angles to avoid costly three ]dimensional interpolation. The pressure correction is implemented via linear interpolation between two LUTs computed for the standard and reduced pressure levels. A linear mixture and a modified linear mixture methods are used to represent different aerosol types in the aerosol/surface retrievals from several base models of the fine and coarse aerosol fractions. In summary, the developed LUT algorithm allows fast high-accuracy simulations of the outgoing radiance with full variability of the atmospheric and surface bidirectional reflectance properties for the aerosol/surface remote sensing.

Lyapustin, Alexei↗

Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation

The study of photochemical reaction dynamics requires accurate as well as computationally efficient electronic structure methods for the ground and excited states. While time-dependent density functional theory (TDDFT) is not able to capture static correlation, complete active space self-consistent field methods neglect much of the dynamic correlation. Hence, inexpensive methods that encompass both static and dynamic electron correlation effects are of high interest. Here, we revisit hole–hole Tamm–Dancoff approximated (hh-TDA) density functional theory for this purpose. The hh-TDA method is the hole–hole counterpart to the more established particle–particle TDA (pp-TDA) method, both of which are derived from the particle–particle random phase approximation (pp-RPA). In hh-TDA, the N-electron electronic states are obtained through double annihilations starting from a doubly anionic (N+2 electron) reference state. In this way, hh-TDA treats ground and excited states on equal footing, thus allowing for conical intersections to be correctly described. Furthermore, the treatment of dynamic correlation is introduced through the use of commonly employed density functional approximations to the exchange-correlation potential. Additionally, we show that hh-TDA is a promising candidate to efficiently treat the photochemistry of organic and biochemical systems that involve several low-lying excited states—particularly those with both low-lying ππ* and nπ* states where inclusion of dynamic correlation is essential to describe the relative energetics. In contrast to the existing literature on pp-TDA and pp-RPA, we employ a functional-dependent choice for the response kernel in pp- and hh-TDA, which closely resembles the response kernels occurring in linear response and collinear spin-flip TDDFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Site-averaged kinetics for catalysts on amorphous supports: an importance learning algorithm

Ab initio calculations have greatly advanced our understanding of homogeneous catalysts and crystalline heterogeneous catalysts. In contrast, amorphous heterogeneous catalysts remain poorly understood. The principal difficulties include (i) the nature of the disorder is quenched and unknown; (ii) each active site has a different local environment and activity; (iii) active sites are rare, often less than ~20% of potential sites, depending on the catalyst and its preparation method. Few (if any) studies of amorphous heterogeneous catalysts have ever attempted to compute site-averaged kinetics, because the exponential dependence on variable activation energy requires an intractable number of ab initio calculations to converge. We present a new algorithm using machine learning techniques (metric learning kernel regression) and importance sampling to efficiently learn the distribution of activation energies. We demonstrate the algorithm by computing the site-averaged activity for a model amorphous catalyst with quenched disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modeling and measuring multiprogramming and system overheads on a shared-memory multiprocessor - Case study

The present discussion of methods for quantifying multiprogramming (MP) overhead on a computer system illustrates two such techniques, respectively for quantifying MP overheads' lower bound and determining the MP overload of real workloads, in light of the percentage of parallel processing time that is consumed by MP overhead on Alliant multiprocessors. Kernel lock spinning is found to be a major factor in MP overhead, which accounts for more than half of total system overhead. It is noted that parallel environments' MP overhead is not statistically dependent on the number of parallel jobs undergoing multiprogramming.

Dimpsey, Robert T.↗