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At least 1,189 records · Page 66

PROS: An IRAF based system for analysis of x ray data

PROS is an IRAF based software package for the reduction and analysis of x-ray data. The use of a standard, portable, integrated environment provides for both multi-frequency and multi-mission analysis. The analysis of x-ray data differs from optical analysis due to the nature of the x-ray data and its acquisition during constantly varying conditions. The scarcity of data, the low signal-to-noise ratio and the large gaps in exposure time make data screening and masking an important part of the analysis. PROS was developed to support the analysis of data from the ROSAT and Einstein missions but many of the tasks have been used on data from other missions. IRAF/PROS provides a complete end-to-end system for x-ray data analysis: (1) a set of tools for importing and exporting data via FITS format -- in particular, IRAF provides a specialized event-list format, QPOE, that is compatible with its IMAGE (2-D array) format; (2) a powerful set of IRAF system capabilities for both temporal and spatial event filtering; (3) full set of imaging and graphics tasks; (4) specialized packages for scientific analysis such as spatial, spectral and timing analysis -- these consist of both general and mission specific tasks; and (5) complete system support including ftp and magnetic tape releases, electronic and conventional mail hotline support, electronic mail distribution of solutions to frequently asked questions and current known bugs. We will discuss the philosophy, architecture and development environment used by PROS to generate a portable, multimission software environment. PROS is available on all platforms that support IRAF, including Sun/Unix, VAX/VMS, HP, and Decstations. It is available on request at no charge.

Conroy, M. A.↗

Document analysis with neural net circuits

Document analysis is one of the main applications of machine vision today and offers great opportunities for neural net circuits. Despite more and more data processing with computers, the number of paper documents is still increasing rapidly. A fast translation of data from paper into electronic format is needed almost everywhere, and when done manually, this is a time consuming process. Markets range from small scanners for personal use to high-volume document analysis systems, such as address readers for the postal service or check processing systems for banks. A major concern with present systems is the accuracy of the automatic interpretation. Today's algorithms fail miserably when noise is present, when print quality is poor, or when the layout is complex. A common approach to circumvent these problems is to restrict the variations of the documents handled by a system. In our laboratory, we had the best luck with circuits implementing basic functions, such as convolutions, that can be used in many different algorithms. To illustrate the flexibility of this approach, three applications of the NET32K circuit are described in this short viewgraph presentation: locating address blocks, cleaning document images by removing noise, and locating areas of interest in personal checks to improve image compression. Several of the ideas realized in this circuit that were inspired by neural nets, such as analog computation with a low resolution, resulted in a chip that is well suited for real-world document analysis applications and that compares favorably with alternative, 'conventional' circuits.

Graf, Hans Peter↗

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗

Faster spectral density calculation using energy moments

Abstract Accurate predictions of inclusive scattering cross sections in the linear response regime require efficient and controllable methods to calculate the spectral density in a strongly-correlated many-body system. In this work we reformulate the recently proposed Gaussian Integral Transform technique in terms of Fourier moments of the system Hamiltonian which can be computed efficiently on a quantum computer. One of the main advantages of this framework is that it allows for an important reduction of the computational cost by exploiting previous knowledge about the energy moments of the spectral density. For a simple model of medium mass nucleus like $$^{40}$$ 40 Ca and target energy resolution of 1 MeV we find an expected speed-up of $$\approx 125$$ ≈ 125 times for the calculation of the giant dipole response and of $$\approx 50$$ ≈ 50 times for the simulation of quasi-elastic electron scattering at typical momentum transfers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The Double Chooz antineutrino detectors

This article describes the setup and performance of the near and far detectors in the Double Chooz experiment. The electron antineutrinos of the Chooz nuclear power plant were measured in two identically designed detectors with different average baselines of about 400 m and 1050 m from the two reactor cores. Over many years of data taking the neutrino signals were extracted from interactions in the detectors with the goal of measuring a fundamental parameter in the context of neutrino oscillation, the mixing angle $\theta _{13}$. The central part of the Double Chooz detectors was a main detector comprising four cylindrical volumes filled with organic liquids. From the inside towards the outside there were volumes containing gadolinium-loaded scintillator, gadolinium-free scintillator, a buffer oil and, optically separated, another liquid scintillator acting as veto system. Above this main detector an additional outer veto system using plastic scintillator strips was installed. The technologies developed in Double Chooz were inspiration for several other antineutrino detectors in the field. The detector design allowed implementation of efficient background rejection techniques including use of pulse shape information provided by the data acquisition system. The Double Chooz detectors featured remarkable stability, in particular for the detected photons, as well as high radiopurity of the detector components.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Efficient Implementation of an Optimal Interpolator for Large Spatial Data Sets

Scattered data interpolation is a problem of interest in numerous areas such as electronic imaging, smooth surface modeling, and computational geometry. Our motivation arises from applications in geology and mining, which often involve large scattered data sets and a demand for high accuracy. The method of choice is ordinary kriging. This is because it is a best unbiased estimator. Unfortunately, this interpolant is computationally very expensive to compute exactly. For n scattered data points, computing the value of a single interpolant involves solving a dense linear system of size roughly n x n. This is infeasible for large n. In practice, kriging is solved approximately by local approaches that are based on considering only a relatively small'number of points that lie close to the query point. There are many problems with this local approach, however. The first is that determining the proper neighborhood size is tricky, and is usually solved by ad hoc methods such as selecting a fixed number of nearest neighbors or all the points lying within a fixed radius. Such fixed neighborhood sizes may not work well for all query points, depending on local density of the point distribution. Local methods also suffer from the problem that the resulting interpolant is not continuous. Meyer showed that while kriging produces smooth continues surfaces, it has zero order continuity along its borders. Thus, at interface boundaries where the neighborhood changes, the interpolant behaves discontinuously. Therefore, it is important to consider and solve the global system for each interpolant. However, solving such large dense systems for each query point is impractical. Recently a more principled approach to approximating kriging has been proposed based on a technique called covariance tapering. The problems arise from the fact that the covariance functions that are used in kriging have global support. Our implementations combine, utilize, and enhance a number of different approaches that have been introduced in literature for solving large linear systems for interpolation of scattered data points. For very large systems, exact methods such as Gaussian elimination are impractical since they require 0(n(exp 3)) time and 0(n(exp 2)) storage. As Billings et al. suggested, we use an iterative approach. In particular, we use the SYMMLQ method, for solving the large but sparse ordinary kriging systems that result from tapering. The main technical issue that need to be overcome in our algorithmic solution is that the points' covariance matrix for kriging should be symmetric positive definite. The goal of tapering is to obtain a sparse approximate representation of the covariance matrix while maintaining its positive definiteness. Furrer et al. used tapering to obtain a sparse linear system of the form Ax = b, where A is the tapered symmetric positive definite covariance matrix. Thus, Cholesky factorization could be used to solve their linear systems. They implemented an efficient sparse Cholesky decomposition method. They also showed if these tapers are used for a limited class of covariance models, the solution of the system converges to the solution of the original system. Matrix A in the ordinary kriging system, while symmetric, is not positive definite. Thus, their approach is not applicable to the ordinary kriging system. Therefore, we use tapering only to obtain a sparse linear system. Then, we use SYMMLQ to solve the ordinary kriging system. We show that solving large kriging systems becomes practical via tapering and iterative methods, and results in lower estimation errors compared to traditional local approaches, and significant memory savings compared to the original global system. We also developed a more efficient variant of the sparse SYMMLQ method for large ordinary kriging systems. This approach adaptively finds the correct local neighborhood for each query point in the interpolation process.

Memarsadeghi, Nargess↗

Cumulant methods for electron-phonon problems. I. Perturbative expansions

Here in this work, we investigate the ability of the cumulant expansion (CE) to capture one-particle spectral information in electron-phonon coupled systems at both zero and finite temperatures. In particular, we present a comprehensive study of the second- and fourth-order CEs for the one-dimensional Holstein model as compared with numerically exact methods. We investigate both finite sized systems as well as the approach to the thermodynamic limit, drawing distinctions, and connections between the behavior of systems in and away from the thermodynamic limit that enable a greater understanding of the ability of the CE to capture real-frequency information across the full range of wave vectors. We find that for zero electronic momentum, the spectral function is well described by the second-order CE at low and high temperatures. However, for nonzero electronic momenta, the CE is only accurate at high temperature. We analyze the fourth-order cumulant and find that while it improves the description of the short-time dynamics encoded in the one-particle Green's function, it can introduce divergences in the time domain as well as unphysical negative spectral weight in the spectral function. When well-behaved, the fourth-order CE does provide notable accurate corrections to the second-order CE. Finally, we use our results to comment on the use of the CE as a tool for calculating transport behavior in the realistic ab initio modeling of materials.

36 MATERIALS SCIENCE↗

A Roadmap for Edge Computing Enabled Automated Multidimensional Transmission Electron Microscopy

The advent of modern, high-speed electron detectors has made the collection of multidimensional hyperspectral transmission electron microscopy datasets, such as 4D-STEM, a routine. However, many microscopists find such experiments daunting since analysis, collection, long-term storage, and networking of such datasets remain challenging. Some common issues are their large and unwieldy size that often are several gigabytes, non-standardized data analysis routines, and a lack of clarity about the computing and network resources needed to utilize the electron microscope. The existing computing and networking bottlenecks introduce significant penalties in each step of these experiments, and thus, real-time analysis-driven automated experimentation for multidimensional TEM is challenging. One solution is to integrate microscopy with edge computing, where moderately powerful computational hardware performs the preliminary analysis before handing off the heavier computation to high-performance computing (HPC) systems. In this work, we trace the roots of computation in modern electron microscopy, demonstrate deep learning experiments running on an edge system, and discuss the networking requirements for tying together microscopes, edge computers, and HPC systems.

47 OTHER INSTRUMENTATION↗

Diagnostic x-ray source using electrons produced by a 100 J-class picosecond laser

Many laser-based high-energy-density science (HEDS) facilities have one or more short-pulse (sub- to few-picosecond) laser beams for diagnostics. For the past decade, we have been developing a novel x-ray probing capability using such picosecond lasers interacting with an underdense plasma to produce relativistic electrons. The ultimate goal of these experiments is to demonstrate a new type of x-ray backlighter using the short-pulse ARC laser at the National Ignition Facility (NIF). Before this diagnostic is fielded at the NIF, it is critical to demonstrate the viability and reproducibility of the x-ray source on comparable high-power short-pulse laser systems. We present experiments that were carried out with the OMEGA EP laser at the University of Rochester’s laboratory for laser energetics. In these experiments, high-energy electrons are produced through a combination of the self-modulation instability and direct laser acceleration in an underdense gas jet. These electrons generate directional x-rays with characteristic energies up to several tens of keV as they execute betatron motion in the ion channel, and the inverse Compton scattering process generates even harder x-rays, with characteristic photon energies of 60–240 keV. When implemented on the OMEGA EP laser(s), this x-ray source yields results that are comparable to those obtained recently on the short-pulse Titan laser at the Jupiter Laser Facility at Lawrence Livermore National Laboratory, after accounting for differences in laser energy, peak intensity, focusing f/#, and plasma source. Applications of such an x-ray source for HEDS experiments are discussed.

backlighter↗

Opacity Table Generation

Radiation opacity is a key property of material systems which describes the absorption and scattering of photons. Such processes are an important part of energy transport, diagnostics, and astrophysical phenomena. Recent experiments in iron opacity and continuum lowering have sparked renewed interest in and careful vetting of opacity models. Even within the local thermodynamic equilibrium approximation, opacity varies over a large parameter space: material, temperature, density, and energy. Opacity tables that span wide regimes of this parameter space are of prime importance to radiation-hydrodynamics codes. Accurate opacity calculations cannot be achieved inline during a radiation hydrodynamics simulation since they involve accounting for all possible electron transitions of all important atomic states of a thermal ensemble. Livermore’s current framework utilizes precalculated tables at many densities, temperatures, and energies. Last year, the opacity theory team completed an L2 milestone concerning the development of a new code, Opus, which served the dual purpose of creating a modern code infrastructure and version control as well as the basis for training new members of that team, a critical need as key members near or are passed retirement. For the current L2 milestone, we exercised and validated Opus on three elements: boron, carbon, and nitrogen, which have few enough electrons to allow a careful convergence study over many input parameters. Here, we report on the production of new tables, show their convergence with respect to important parameters, state some of their limitations, and document a mostly automated production process. In this section, we address the milestone completion criteria, found on the title page and the subsection headings. In section 2, we validate Opus against Tycho and compare with TabOp and Atomic. Section 3 details some of the physics implemented in Opus and relevant to this report. We then cover details of the density-temperature grid in section 4 and do a spectral comparison between different parameter settings and different codes in section 5. After summarizing these results in section 6, we give instructions how to run the opacity table scripts in appendix A and document the scripts and input/output files in appendix B.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Guideline for Single-Event Effect (SEE) Testing of System on a Chip (SOC) Devices

The use of complex single and multicore processors with significant cache memory, on-chip peripherals, memory controllers, and high speed input/output (IO) that integrate many of the parts of a traditional computer system is becoming more common in space applications. Such devices are often referred to as system on a chip devices (SOCs), even though the term is used somewhat inaccurately due to the lack of analog and mixed signal subcircuits. These devices are complex combinations of single- or multi-core processors with memory controllers, high-speed input/output (IO), and other peripheral structures that formerly would have been handled by off-chip resources. In the past the processors were tested for single event effects (SEE) separately, and the peripherals were often put into custom application-specific integrated circuits (ASICs) along with other resources required by the user. Performance and cost pressures have pushed commercial devices to incorporate many of the functional blocks into a single chip, an SOC. The NASA Electronic Parts and Packaging Program (NEPP) has been examining ways to perform SEE radiation hardness assurance (RHA) testing of these processor-centric SOCs to achieve reasonable understanding of their performance in space missions.

Guertin, Steven M.↗

Manufacturing Cost Analysis for PEM Electrolyzers and Perspectives for Future Cost Reduction

Electrolyzer capital costs strongly influence the total levelized cost of hydrogen production and have implications for hydrogen deployment. Current electrolyzer costs are high, and large cost reductions may be needed to achieve competitive hydrogen costs and targets. Understanding pathways for cost reduction via R&D and deployment is a critical research area for informed energy planning and enabling hydrogen use. This work presents bottom-up cost estimates of polymer electrolyte membrane (PEM) electrolyzer systems tied to design specifications and discusses perspectives for cost reduction opportunities based on ongoing research. We use a detailed manufacturing and process model for a 1 MW PEM electrolyzer stack and balance of plant (BOP) for rigorous cost estimation. This allows for robust estimates of component and manufacturing costs and examination of key cost contributors. Stack costs are dominated by material costs such as iridium and platinum catalysts, especially at high manufacturing rates; power electronics and hydrogen purification equipment are the largest contributors to BOP cost. At higher manufacturing rates, better equipment utilization could reduce stack costs significantly, and we estimate that experience and bulk purchasing will allow for cost reductions to some BOP components. Still, many well-established BOP technologies and stack material costs are less likely to see significant cost reductions at high manufacturing rates. As such, manufacturing scale is limited in how much it can reduce electrolyzer costs, and additional advances for cost reduction may be needed to achieve cost targets. It will likely take many combined strategies to achieve significant cost reductions for electrolyzers and enable low-cost hydrogen production. We can use our manufacturing cost model to quantify potential cost reductions from the considerations described above and demonstrate pathways to lower cost electrolyzers. This allows for better understanding of cost reduction strategies and enables more informed research, development, and deployment for electrolyzers.

cost↗

Nondiffusive propagation of cosmic rays in the solar system and in extragalactic radio sources

If charged particles are scattered by random magnetic fields while they propagate along the diverging lines of force of a spatially inhomogeneous guiding field, the diffusive mode of transport, which occurs when adiabatic focusing is weak compared to scattering, gives way to novel coherent modes when focusing becomes dominant. This paper begins with a nonmathematical discussion of the higher-order transport phenomena that underlie these modes, and goes on to explore some astrophysical implications of their existence. In an interplanetary context, one of the new modes, the supercoherent mode, corresponds exactly to the 'scatter-free' propagation of kilovolt solar-flare electrons. Moreover, quasi-diffusive propagation in the presence of moderately strong focusing offers an explanation of several poorly understood aspects of solar cosmic-ray events. On a much larger scale, focused transport provides an interpretation of many observed characteristics of extragalactic radio sources. In particular, their double structure is explained in terms of basic transport phenomena.

Earl, J. A.↗

Thermodynamics of correlated electrons in a magnetic field

The Hofstadter–Hubbard model captures the physics of strongly correlated electrons in an applied magnetic field, which is relevant to many recent experiments on Moiré materials. Few large-scale, numerically exact simulations exists for this model. In this work, we simulate the Hubbard–Hofstadter model using the determinant quantum Monte Carlo (DQMC) algorithm. We report the field and Hubbard interaction strength dependence of charge compressibility, fermion sign, local moment, magnetic structure factor, and specific heat. The gross structure of magnetic Bloch bands and band gaps determined by the non-interacting Hofstadter spectrum is preserved in the presence of U. Incompressible regions of the phase diagram have improved fermion sign. At half filling and intermediate and larger couplings, a strong orbital magnetic field delocalizes electrons and reduces the effect of Hubbard U on thermodynamic properties of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Collectivity in Ultraperipheral Pb+Pb Collisions at the Large Hadron Collider

In this work, we present the first full (3+1)D dynamical simulations of ultraperipheral Pb+Pb collisions at the Large Hadron Collider. Extrapolating from p + Pb collisions, we explore whether a quasireal photon γ* interacting with the lead nucleus in an ultraperipheral collision can create a many-body system exhibiting fluid behavior. Assuming strong final-state interactions, we provide model results for charged hadron multiplicity, identified particle mean transverse momenta, and charged hadron anisotropic flow coefficients, and compare them with experimental data from the ALICE and ATLAS Collaborations. The elliptic flow hierarchy between p + Pb and γ*+Pb collisions is dominated by the difference in longitudinal flow decorrelations and reproduces the experimental data well. We have demonstrated that our theoretical framework provides a quantitative tool to study particle production and collectivity for all system sizes, ranging from central heavy-ion collisions to small asymmetric collision systems at the Relativistic Heavy-Ion Collider and the Large Hadron Collider and even at the future Electron-Ion Collider.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications (Final Report)

The main objective of this research project was the development and application of a new theoretical/computational framework to model chemical transformations and electronic excitations in fluid mixtures across different phases. Our theoretical/computational framework combines our data-driven many-body (DD-MB) potentials representing molecular interactions with adaptive schemes for modeling chemical reactions in solution. The combination of these two components resulted in an adaptive quantum mechanics/many-body (adQM/MB) method that largely suppresses discontinuities between QM and MM regions, which affect existing QM/MM methods, and thus provides an accurate representation of both quantum mechanical and environmental effects through a rigorous description of mutual polarization between QM and MM regions. The implementation of our DD-MB potentials and adQM/MB method in popular software enabled computer simulations of solvation phenomena, reactive processes, and electronic excitations in fluid mixtures with chemical and spectroscopic accuracy, representing a major step toward realistic computer simulations of a wide range of molecular systems relevant to the DOE mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Magnetic bearings: A key technology for advanced rocket engines?

For several years, active magnetic bearings (AMB) have demonstrated their capabilities in many fields, from industrial compressors to control wheel suspension for spacecraft. Despite this broad area, no significant advance has been observed in rocket propulsion turbomachinery, where size, efficiency, and cost are crucial design criteria. To this respect, Societe Europeenne de Propulsion (SEP) had funded for several years significant efforts to delineate the advantages and drawbacks of AMB applied to rocket propulsion systems. Objectives of this work, relative technological basis, and improvements are described and illustrated by advanced turbopump layouts. Profiting from the advantages of compact design in cryogenic environments, the designs show considerable improvements in engine life, performances, and reliability. However, these conclusions should still be tempered by high recurrent costs, mainly due to the space-rated electronics. Development work focused on this point and evolution of electronics show the possibility to decrease production costs by an order of magnitude.

Girault, J. PH.↗

Fidelity Analysis of Sampled Imaging Systems

Many modeling, simulation and performance analysis studies of sampled imaging systems are inherently incomplete because they are conditioned on a discrete-input, discrete-output model that only accounts for blurring during image acquisition and additive noise. For those sampled imaging systems where the effects of digital image acquisition, digital filtering and reconstruction are significant, the modeling, simulation and performance analysis should be based on a more comprehensive continuous-input, discrete-processing, continuous-output end-to-end model. This more comprehensive model should properly account for the low-pass filtering effects of image acquisition prior to sampling, the potentially important noiselike effects of the aliasing caused by sampling, additive noise due to device electronics and quantization, the generally high-boost filtering effects of digital processing, and the low-pass filtering effects of image reconstruction. This model should not, however, be so complex as to preclude significant mathematical analysis, particularly the mean-square (fidelity) type of analysis so common in linear system theory. We demonstrate that, although the mathematics of such a model is more complex, the increase in complexity is not so great as to prevent a complete fidelity-metric analysis at both the component level and at the end-to-end system level: that is, computable mean-square-based fidelity metrics are developed by which both component-level and system-level performance can be quantified. In addition, we demonstrate that system performance can be assessed qualitatively by visualizing the output image as the sum of three component images, each of which relates to a corresponding fidelity metric. The cascaded, or filtered, component accounts for the end-to-end system filtering of image acquisition, digital processing, and image reconstruction; the random noise component accounts for additive random noise, modulated by digital processing and image reconstruction filtering; and the aliased noise component accounts for the frequency folding effect of sampling, modulated by digital processing and image reconstruction filtering.

Park, Stephen K.↗