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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Oscillator strengths and transition probabilities for allowed and forbidden transitions in Fe XIX

An extensive set of oscillator strengths, line strengths, and radiative decay rates for the allowed and forbidden transitions in Fe XIX is presented. They correspond to 1626 fine structure levels of total angular momenta 0{<=}J{<=}8 of even and odd parities with 2{<=}n{<=}10, 0{<=}l{<=}9, 0{<=}L{<=}10, and (2S+1)=1, 3, 5. In contrast, the compiled table of the National Institute for Standards and Technology (NIST) lists only 63 observed levels. A total of 289,291 electric dipole allowed transitions are presented. They were obtained in the close coupling approximation using the relativistic Breit-Pauli R-matrix method. The wavefunction expansion included 15 levels of the configurations 2s{sup 2}2p{sup 3}, 2s2p{sup 4}, and 2p{sup 5} of the Fe XX core. The calculated fine structure levels are assigned with spectroscopic identifications using quantum defect analysis. Comparison with the observed energies shows very good agreement, the largest difference being less than 4%. The transitions also compare well with the compiled data by NIST and recent calculations. The forbidden transitions of the electric quadrupole and octupole, and magnetic dipole and quadrupole, type are presented for the 379 levels of the configurations 2s{sup 2}2p{sup 4}, 2s2p{sup 5}, 2p{sup 6}, 2s{sup 2}2p{sup 3}3s, 2s{sup 2}2p{sup 3}3p, 2s{sup 2}2p{sup 3}3d, 2s{sup 2}2p{sup 3}4s, 2s{sup 2}2p{sup 3}4p, 2s{sup 2}2p{sup 3}4d, 2s{sup 2}2p{sup 3}4f, 2s2p{sup 4}3s, 2s2p{sup 4}3p, 2s2p{sup 4}3d, 2s2p{sup 4}4s, 2s2p{sup 4}4p, and 2s{sup 2}2p{sup 2}3s{sup 2} of Fe XIX. They correspond to a total of 66,619 transitions. These results have been obtained from relativistic Breit-Pauli atomic structure calculations using the program SUPERSTRUCTURE. The forbidden transition probabilities show very good agreement with those compiled by NIST. - Highlights: {yields} Presents the most complete (n up to 10) set of transitions for Fe XIX. {yields} Considers both allowed and forbidden transitions. {yields} Large number of new energy levels are found. {yields} Benchmarks existing accurate energies and transitions. {yields} Completeness and accuracy are crucial to solve its abundance in the Sun.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Empirical Performance Model-Driven Data Layout Optimization and Library Call Selection for Tensor Contraction Expressions

Empirical optimizers like ATLAS have been very effective in optimizing computational kernels in libraries. The best choice of parameters such as tile size and degree of loop unrolling is determined by executing different versions of the computation. In contrast, optimizing compilers use a model-driven approach to program transformation. While the model-driven approach of optimizing compilers is generally orders of magnitude faster than ATLAS-like library generators, its effectiveness can be limited by the accuracy of the performance models used. In this paper, we describe an approach where a class of computations is modeled in terms of constituent operations that are empirically measured, thereby allowing modeling of the overall execution time. The performance model with empirically determined cost components is used to perform data layout optimization together with the selection of library calls and layout transformations in the context of the Tensor Contraction Engine, a compiler for a high-level domain-specific language for expressing computational models in quantum chemistry. The effectiveness of the approach is demonstrated through experimental measurements on representative computations from quantum chemistry.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Resilience–runtime tradeoff relations for quantum algorithms

Abstract A leading approach to algorithm design aims to minimize the number of operations in an algorithm’s compilation. One intuitively expects that reducing the number of operations may decrease the chance of errors. This paradigm is particularly prevalent in quantum computing, where gates are hard to implement and noise rapidly decreases a quantum computer’s potential to outperform classical computers. Here, we find that minimizing the number of operations in a quantum algorithm can be counterproductive, leading to a noise sensitivity that induces errors when running the algorithm in non-ideal conditions. To show this, we develop a framework to characterize the resilience of an algorithm to perturbative noises (including coherent errors, dephasing, and depolarizing noise). Some compilations of an algorithm can be resilient against certain noise sources while being unstable against other noises. We condense these results into a tradeoff relation between an algorithm’s number of operations and its noise resilience. We also show how this framework can be leveraged to identify compilations of an algorithm that are better suited to withstand certain noises.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluating the Benefits of Bayesian Hierarchical Methods for Analyzing Heterogeneous Environmental Datasets: A Case Study of Marine Organic Carbon Fluxes

Large compilations of heterogeneous environmental observations are increasingly available as public databases, allowing researchers to test hypotheses across datasets. Statistical complexities arise when analyzing compiled data due to unbalanced spatial sampling, variable environmental context, mixed measurement techniques, and other reasons. Hierarchical Bayesian modeling is increasingly used in environmental science to describe these complexities, however few studies explicitly compare the utility of hierarchical Bayesian models to simpler and more commonly applied methods. Here we demonstrate the utility of the hierarchical Bayesian approach with application to a large compiled environmental dataset consisting of 5,741 marine vertical organic carbon flux observations from 407 sampling locations spanning eight biomes across the global ocean. We fit a global scale Bayesian hierarchical model that describes the vertical profile of organic carbon flux with depth. Profile parameters within a particular biome are assumed to share a common deviation from the global mean profile. Individual station-level parameters are then modeled as deviations from the common biome-level profile. The hierarchical approach is shown to have several benefits over simpler and more common data aggregation methods. First, the hierarchical approach avoids statistical complexities introduced due to unbalanced sampling and allows for flexible incorporation of spatial heterogeneitites in model parameters. Second, the hierarchical approach uses the whole dataset simultaneously to fit the model parameters which shares information across datasets and reduces the uncertainty up to 95% in individual profiles. Third, the Bayesian approach incorporates prior scientific information about model parameters; for example, the non-negativity of chemical concentrations or mass-balance, which we apply here. We explicitly quantify each of these properties in turn. We emphasize the generality of the hierarchical Bayesian approach for diverse environmental applications and its increasing feasibility for large datasets due to recent developments in Markov Chain Monte Carlo algorithms and easy-to-use high-level software implementations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

A Case Study on the HACCmk Routine in SYCL on Integrated Graphics

As opposed to the Open Computing Language (OpenCL) programming model in which host and device codes are generally written in different languages, the SYCL programming model can combine host and device codes for an application in a type-safe way to improve development productivity. In this paper, we chose the HACCmk routine, a representative compute-bound kernel, as a case study on the performance of the SYCL programming model targeting a heterogeneous computing device. More specifically, we introduced the SYCL programming model, presented the OpenCL and SYCL implementations of the routine, and compared the performance of the two implementations using the offline and online compilation on Intel (R) Iris (TM) Pro integrated GPUs. We found that the overhead of online compilation may become significant compared to the execution time of a kernel. Compared to the performance of OpenCL implementations, the SYCL implementation can maintain the performance using the offline compilation. The number of execution units in a GPU are critical to improving the raw performance of a compute-bound kernel.

Compilation modes↗
DOE OSTI2023

Experimental Characterization of OpenMP Offloading Memory Operations and Unified Shared Memory Support

The OpenMP specification recently introduced support for unified shared memory, allowing implementation to leverage underlying system software to provide a simpler GPU offloading model where explicit mapping of variables is optional. Support for this feature is becoming more available in different OpenMP implementations on several hardware platforms. A deeper understanding of the different implementation’s execution profile and performance is crucial for applications as they consider the performance portability implications of adopting a unified memory offloading programming style. This work introduces a benchmark tool to characterize unified memory support in several OepnMP compilers and runtimes, with emphasis on identifying discrepancies between different OpenMP implementations as to how they various memory allocation strategies interact with unified shared memory. The benchmark tool is used to characterize OpenMP compilers on three leading High Performance Computing platforms supporting different CPU and device architectures. The benchmark tool is used to assess the impact of enabling unified shared memory on the performance of memory-bound code, highlighting implementation differences that should be accounted for when applications consider performance portability across platforms and compilers.

Elwasif, Wael↗
DOE OSTI2023

OpenACC Unified Programming Environment for Multi-hybrid Acceleration with GPU and FPGA

Accelerated computing in HPC such as with GPU, plays a central role in HPC nowadays. However, in some complicated applications with partially different performance behavior is hard to solve with a single type of accelerator where GPU is not the perfect solution in these cases. We are developing a framework and transpiler allowing the users to program the codes with a single notation of OpenACC to be compiled for multi-hybrid accelerators, named MHOAT (Multi-Hybrid OpenACC Translator) for HPC applications. MHOAT parses the original code with directives to identify the target accelerating devices, currently supporting NVIDIA GPU and Intel FPGA, dispatching these specific partial codes to background compilers such as NVIDIA HPC SDK for GPU and OpenARC research compiler for FPGA, then assembles binaries for the final object with FPGA bitstream file. In this paper, we present the concept, design, implementation, and performance evaluation of a practical astrophysics simulation code where we successfully enhanced the performance up to 10 times faster than the GPU-only solution.

Boku, Taisuke↗
DOE OSTI2026

Profile Generation for GPU Targets

GPU accelerators are ubiquitous, but their ecosystem is far less evolved than the host one. Compiler heuristics are often tuned for CPUs and reused for GPU. Similarly, tooling and more evolved optimization techniques are historically not available on GPU targets. In this work, we address one of these shortcomings and enable profile generation and profile-guided optimizations (PGO) for GPU targets. While this is only a single step towards a CPU equivalent ecosystem for offload devices, it shows how old misconceptions on the limitations of GPUs are often not warranted anymore. Through our implementation in LLVM/Offload, we enable device-side PGO for full scientific applications and open up tooling opportunities, including code coverage analysis and compiler-built-in roofline analysis. Our evaluation highlights the performance implications of profile generation, the insights gained from these profiles, and the (missed) opportunities in utilizing the information for GPU compilation.

McDonough, Ethan Luis [Lawrence Livermore National↗
DOE OSTI2013

Table of hyperfine anomaly in atomic systems

This table is a compilation of experimental values of magnetic hyperfine anomaly in atomic and ionic systems. The last extensive compilation was published in 1984 by Büttgenbach [S. Büttgenbach, Hyperfine Int. 20 (1984) 1] and the aim here is to make an up to date compilation. The literature search covers the period up to January 2011.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Tables of E2 transition probabilities from the first 2 + states in even–even nuclei

Highlights: • Compilation of experimental transition probabilities or B(E2) values for the known first 2{sup +} states in even–even nuclei. • Evaluation of B(E2) values, lifetimes and deformation parameters for 447 even–even nuclei. • Extensive discussion on data evaluation policies and procedures. • Nuclear shell model calculation of the first 2{sup +} states energies and B(E2) values in even–even nuclei. Experimental results of E2 transition probabilities or B(E2) values for the known first 2{sup +} states in 447 even–even nuclei have been compiled and evaluated. The evaluation policies for the analysis of experimental data have been described and new results are discussed. The recommended B(E2) values have been compared with comprehensive shell model calculations for a selected set of nuclei, where such theoretical procedures are amenable. The present work was motivated by a rapid increase in the number of new B(E2) measurements for the first 2{sup +} states since the previous evaluation of such data by S. Raman et al. published in 2001. Future plans to investigate the systematics of B(E2)↑ values, and intercomparison of different experimental techniques to obtain these data are outlined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R{sup 2} = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q{sup 2}{sub ext} = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin sensitization and skin permeability has been found. • Structural rules for optimizing sensitization and penetration were established.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations

The performance of Fortran 2008 DO CONCURRENT (DC) relative to OpenACC and OpenMP target offloading (OTO) with different compilers is studied for the GAMESS quantum chemistry application. Specifically, DC and OTO are used to offload the Fock build, which is a computational bottleneck in most quantum chemistry codes, to GPUs. The DC Fock build performance is studied on NVIDIA A100 and V100 accelerators and compared with the OTO versions compiled by the NVIDIA HPC, IBM XL, and Cray Fortran compilers. The results show that DC can speed up the Fock build by 3.0× compared with that of the OTO model. Finally, with similar offloading efforts, DC is a compelling programming model for offloading Fortran applications to GPUs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantum logic gate synthesis as a Markov decision process

Reinforcement learning has witnessed recent applications to a variety of tasks in quantum programming. The underlying assumption is that those tasks could be modeled as Markov decision processes (MDPs). Here, we investigate the feasibility of this assumption by exploring its consequences for single-qubit quantum state preparation and gate compilation. By forming discrete MDPs, we solve for the optimal policy exactly through policy iteration. We find optimal paths that correspond to the shortest possible sequence of gates to prepare a state or compile a gate, up to some target accuracy. Our method works in both the absence and presence of noise and compares favorably to other quantum compilation methods, such as the Ross–Selinger algorithm. This work provides theoretical insight into why reinforcement learning may be successfully used to find optimally short gate sequences in quantum programming.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Evaluating Performance Portability with the CMS Heterogeneous Pixel Reconstruction code

In the past years the landscape of tools for expressing parallel algorithms in a portable way across various compute accelerators has continued to evolve significantly. There are many technologies on the market that provide portability between CPU, GPUs from several vendors, and in some cases even FPGAs. These technologies include C++ libraries such as Alpaka and Kokkos, compiler directives such as OpenMP, the SYCL open specification that can be implemented as a library or in a compiler, and standard C++ where the compiler is solely responsible for the offloading. Given this developing landscape, users have to choose the technology that best fits their applications and constraints. For example, in the CMS experiment the experience so far in heterogeneous reconstruction algorithms suggests that the full application contains a large number of relatively short computational kernels and memory transfer operations. In this work we use a stand-alone version of the CMS heterogeneous pixel reconstruction code as a realistic use case of HEP reconstruction software that is capable of leveraging GPUs effectively. We summarize the experience of porting this code base from CUDA to Alpaka, Kokkos, SYCL, std::par, and OpenMP offloading. We compare the event processing throughput achieved by each version on NVIDIA and AMD GPUs as well as on a CPU, and compare those to what a native version of the code achieves on each platform.

Andriotis, Nikolaos↗
DOE OSTI2011

Observational constraints on scalar field models of dark energy with barotropic equation of state

We constrain the parameters of dynamical dark energy in the form of a classical or tachyonic scalar field with barotropic equation of state jointly with other cosmological parameters using the following datasets: the CMB power spectra from WMAP7, the baryon acoustic oscillations in the space distribution of galaxies from SDSS DR7, the power spectrum of luminous red galaxies from SDSS DR7 and the light curves of SN Ia from 2 different compilations: Union2 (SALT2 light curve fitting) and SDSS (SALT2 and MLCS2k2 light curve fittings). It has been found that the initial value of dark energy equation of state parameter is constrained very weakly by most of the data while the other cosmological parameters are well constrained: their likelihoods and posteriors are similar, their forms are close to Gaussian (or half-Gaussian) and the confidence ranges are narrow. The most reliable determinations of the best-fit value and 1σ confidence range for the initial value of the dark energy equation of state parameter are obtained from the combined datasets including SN Ia data from the full SDSS compilation with MLCS2k2 light curve fitting. In all such cases the best-fit value of this parameter is lower than the value of corresponding parameter for current epoch. Such dark energy loses its repulsive properties and in future the expansion of the Universe changes into contraction. We also perform a forecast for the Planck mock data and show that they narrow significantly the confidence ranges of cosmological parameters values, moreover, their combination with SN SDSS compilation with MLCS2k2 light curve fitting may exclude the fields with initial equation of state parameter > −0.1 at 2σ confidence level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Constraints on cosmological parameters in power-law cosmology

In this paper, we examine observational constraints on the power law cosmology; essentially dependent on two parameters H{sub 0} (Hubble constant) and q (deceleration parameter). We investigate the constraints on these parameters using the latest 28 points of H(z) data and 580 points of Union2.1 compilation data and, compare the results with the results of ΛCDM . We also forecast constraints using a simulated data set for the future JDEM, supernovae survey. Our studies give better insight into power law cosmology than the earlier done analysis by Kumar [arXiv:1109.6924] indicating it tuning well with Union2.1 compilation data but not with H(z) data. However, the constraints obtained on and i.e. H{sub 0} average and q average using the simulated data set for the future JDEM, supernovae survey are found to be inconsistent with the values obtained from the H(z) and Union2.1 compilation data. We also perform the statefinder analysis and find that the power-law cosmological models approach the standard ΛCDM model as q → −1. Finally, we observe that although the power law cosmology explains several prominent features of evolution of the Universe, it fails in details.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Trojan Horse cross section measurements and their impact on primordial nucleosynthesis

Big Bang Nucleosynthesis (BBN) nucleosynthesis requires several nuclear physics inputs and, among them, an important role is played by nuclear reaction rates. They are among the most important input for a quantitative description of the early Universe. An up-to-date compilation of direct cross sections of d(d,p)t, d(d,n) 3 He and 3 He(d,p) 4 He reactions is given, being these ones among the most uncertain bare-nucleus cross sections. An intense experimental effort has been carried on in the last decade to apply the Trojan Horse Method (THM) to study reactions of relevance for the BBN and measure their astrophysical S(E)-factor. The result of these recent measurements is reviewed and compared with the available direct data. The reaction rates and the relative error for the four reactions of interest are then numerically calculated in the temperature ranges of relevance for BBN (0.01 9 <10) and compared with up-to-date reaction rate compilations. Their value were therefore used as input physics for primordial nucleosynthesis calculations in order to evaluate their impact on the calculated primordial abundances of D, 3,4 He and 7 Li. These ones were then compared with the observational primordial abundance estimates in different astrophysical sites. A comparison was also performed with calculations using other reaction rates compilations available in literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

AN IMPROVED METHOD TO TEST THE DISTANCE-DUALITY RELATION

Many researchers have performed cosmological-model-independent tests for the distance-duality (DD) relation. Theoretical work has been conducted based on the results of these tests. However, we find that almost all of these tests were perhaps not cosmological-model-independent after all, because the distance moduli taken from a given type Ia supernovae (SNe Ia) compilation are dependent on a given cosmological model and Hubble constant. In this Letter, we overcome these defects and by creating a new cosmological-model-independent test for the DD relation. We use the original data from the Union2 SNe Ia compilation and the angular diameter distances from two galaxy cluster samples compiled by De Filippis et al. and Bonamente et al. to test the DD relation. Our results suggest that the DD relation is compatible with observations, and the spherical model is slightly better than the elliptical model at describing the intrinsic shape of galaxy clusters if the DD relation is valid. However, these results are different from those of previous work.

79 ASTRONOMY AND ASTROPHYSICS↗