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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Experiences in autotuning matrix multiplication for energy minimization on GPUs

In this study, we report extensive results and analysis of autotuning the computationally intensive graphics processing units kernel for dense matrix–matrix multiplication in double precision. In contrast to traditional autotuning and/or optimization for runtime performance only, we also take the energy efficiency into account. For kernels achieving equal performance, we show significant differences in their energy balance. We also identify the memory throughput as the most influential metric that trades off performance and energy efficiency. Finally, as a result, the performance optimal case ends up not being the most efficient kernel in overall resource use.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

FPGA-based HPC accelerators: An evaluation on performance and energy efficiency

Hardware specialization is a promising direction for the future of digital computing. Reconfigurable technologies enable hardware specialization with modest non-recurring engineering cost, but their performance and energy efficiency compared to state-of-the-art processor architectures remain an open question. In this article, we use FPGAs to evaluate the benefits of building specialized hardware for numerical kernels found in scientific applications. In order to properly evaluate performance, we not only compare Intel Arria 10 and Xilinx U280 performance against Intel Xeon, Intel Xeon Phi, and NVIDIA V100 GPUs, but we also extend the Empirical Roofline Toolkit (ERT) to FPGAs in order to assess our results in terms of the Roofline model. We show design optimization and tuning techniques for peak FPGA performance at reasonable hardware usage and power consumption. As FPGA peak performance is known to be far less than that of a GPU, we also benchmark the energy efficiency of each platform for the scientific kernels comparing against microbenchmark and technological limits. Results show that while FPGAs struggle to compete in absolute terms with GPUs on memory- and compute-intensive kernels, they require far less power and can deliver nearly the same energy efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Large language model evaluation for high–performance computing software development

We apply AI-assisted large language model (LLM) capabilities of GPT-3 targeting high-performance computing (HPC) kernels for (i) code generation, and (ii) auto-parallelization of serial code in C ++, Fortran, Python and Julia. Our scope includes the following fundamental numerical kernels: AXPY, GEMV, GEMM, SpMV, Jacobi Stencil, and CG, and language/programming models: (1) C++ (e.g., OpenMP [including offload], OpenACC, Kokkos, SyCL, CUDA, and HIP), (2) Fortran (e.g., OpenMP [including offload] and OpenACC), (3) Python (e.g., numpy, Numba, cuPy, and pyCUDA), and (4) Julia (e.g., Threads, CUDA.jl, AMDGPU.jl, and KernelAbstractions.jl). Kernel implementations are generated using GitHub Copilot capabilities powered by the GPT-based OpenAI Codex available in Visual Studio Code given simple + + prompt variants. To quantify and compare the generated results, we propose a proficiency metric around the initial 10 suggestions given for each prompt. For auto-parallelization, we use ChatGPT interactively giving simple prompts as in a dialogue with another human including simple “prompt engineering” follow ups. Results suggest that correct outputs for C++ correlate with the adoption and maturity of programming models. For example, OpenMP and CUDA score really high, whereas HIP is still lacking. We found that prompts from either a targeted language such as Fortran or the more general-purpose Python can benefit from adding language keywords, while Julia prompts perform acceptably well for its Threads and CUDA.jl programming models. Finally, we expect to provide an initial quantifiable point of reference for code generation in each programming model using a state-of-the-art LLM. Overall, understanding the convergence of LLMs, AI, and HPC is crucial due to its rapidly evolving nature and how it is redefining human-computer interactions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

On the Design, Development, and Analysis of Optimized Matrix-Vector Multiplication Routines for Coprocessors

The manycore paradigm shift, and the resulting change in modern computer architectures, has made the development of optimal numerical routines extremely challenging. In this work, we target the development of numerical algorithms and implementations for Xeon Phi coprocessor architecture designs. In particular, we examine and optimize the general and symmetric matrix-vector multiplication routines (gemv/symv), which are some of the most heavily used linear algebra kernels in many important engineering and physics applications. We describe a successful approach on how to address the challenges for this problem, starting with our algorithm design, performance analysis and programing model and moving to kernel optimization. Our goal, by targeting low-level and easy to understand fundamental kernels, is to develop new optimization strategies that can be effective elsewhere for use on manycore coprocessors, and to show significant performance improvements compared to existing state-of-the-art implementations. Therefore, in addition to the new optimization strategies, analysis, and optimal performance results, we finally present the significance of using these routines/strategies to accelerate higher-level numerical algorithms for the eigenvalue problem (EVP) and the singular value decomposition (SVD) that by themselves are foundational for many important applications.

Kabir, Khairul↗
DOE OSTI2024

Renormalon cancellation and linear power correction to threshold-like asymptotics of space-like parton correlators

Abstract In this paper, we show that the common hard kernel of double-log-type or threshold-type factorization for certain space-like parton correlators that arise in the context of lattice parton distributions, theheavy-light Sudakov hard kernel, has linear infrared (IR) renormalon. We explicitly demonstrate how this IR renormalon correlates with ultraviolet (UV) renormalons of next-to-leading power operators in two explicit examples: threshold asymptotics of space-like quark-bilinear coefficient functions and transverse momentum dependent (TMD) factorization of quasi wave function amplitude. Theoretically, the pattern of renormalon cancellation complies with general expectations to marginal asymptotics in the UV limit. Practically, this linear renormalon explains the slow convergence of imaginary parts observed in lattice extraction of the Collins-Soper kernel and signals the relevance of next-to-leading power contributions. Fully factorized, fully controlled threshold asymptotic expansion for space-like quark-bilinear coefficient functions in coordinate and moment space has also been proposed.

Physics↗
DOE OSTI2023

Measurement of the angle between jet axes in pp collisions at $ \sqrt{s}$ = 5.02 TeV

This article reports measurements of the angle between differently defined jet axes in pp collisions at $\sqrt{s}$ = 5.02 TeV carried out by the ALICE Collaboration. Charged particles at midrapidity are clustered into jets with resolution parameters R = 0.2 and 0.4. The jet axis, before and after Soft Drop grooming, is compared to the jet axis from the Winner-Takes-All (WTA) recombination scheme. The angle between these axes, ΔR axis , probes a wide phase space of the jet formation and evolution, ranging from the initial high-momentum-transfer scattering to the hadronization process. The ΔR axis observable is presented for 20 < $p^{ch jet}_{T}$ < 100 GeV/c, and compared to predictions from the PYTHIA 8 and Herwig 7 event generators. The distributions can also be calculated analytically with a leading hadronization correction related to the non-perturbative component of the Collins-Soper-Sterman (CSS) evolution kernel. Comparisons to analytical predictions at next-to-leading-logarithmic accuracy with leading hadronization correction implemented from experimental extractions of the CSS kernel in Drell-Yan measurements are presented. The analytical predictions describe the measured data within 20% in the perturbative regime, with surprising agreement in the non-perturbative regime as well. These results are compatible with the universality of the CSS kernel in the context of jet substructure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Covariant Spectator Theory and Hadron Structure

We present the first results of a study on meson spectroscopy using a covariant formalism based on the Covariant Spectator Theory (CST). Our approach is derived directly in Minkowski space and it approximates the Bethe-Salpeter equation by taking effectively into account the contributions from both ladder and crossed ladder diagrams in the qq ? interaction kernel. A general Lorentz structure of the kernel is tested and chiral constraints on the kernel are discussed. Results for the pion form factor are also presented.

Peña, M. T.↗
DOE OSTI2019

Three-dimensional nonlocal anisotropic elasticity: a generalized continuum theory of Ångström-mechanics

In this paper, based on Eringen’s theory of nonlocal anisotropic elasticity, the three-dimensional nonlocal anisotropic elasticity of generalized Helmholtz type is developed. The derivation of a new three-dimensional nonlocal anisotropic kernel, which is the Green function of the three-dimensional anisotropic Helmholtz equation, enables to capture anisotropic length scale effects by means of a length scale tensor, which is a symmetric tensor of rank two. The derived nonlocal kernel function possesses up to six internal characteristic lengths on the Ångström-scale. The presented theory of nonlocal elasticity possesses the appropriate property to be a generalized continuum theory of Ångström-mechanics, since the range of its validity and applicability is up to the Ångström-scale. The connection between the theory of nonlocal anisotropic elasticity and lattice theory is established. The tensor function of nonlocal elastic moduli as well as the nonlocal kernel function is given in terms of the Hessian matrix in the lattice approach. In the framework of the considered theory, the modeling of dislocations in anisotropic materials taking into consideration anisotropic dislocation core effects is presented. Important dislocation key formulas, namely the anisotropic Peach–Koehler stress formula, the Peach–Koehler force and the anisotropic Blin’s formula, are derived. A major tool used in deriving the expression of anisotropic Blin’s formula is Kirchner’s so-called FF-tensor, which is here generalized toward nonlocal anisotropic elasticity. The main feature and advantage of the derived fields, compared with the corresponding ones in classical anisotropic elasticity, is that they are free of singularities. Numerical applications to straight dislocations in bcc Fe are given, revealing the ability and advantage of the considered theory to describe adequately nonsingular anisotropic stress and self-energy fields capturing the effects of anisotropy on the Ångström-scale.

42 ENGINEERING↗
DOE OSTI2026

Taming nuclear mass models with Gaussian processes

We propose a new set of nuclear mass predictions based on multiple theoretical mass models. By employing Gaussian process regression with the Matérn kernel, we achieved root-mean-square (rms) deviations below 100 keV for the training dataset. The best-performing mass models achieved rms deviations below 150 keV for the new precise mass data from AME2020, whereas the ensemble average showed robust performance across the nuclear chart. Our approach uniquely combines: (1) systematic refinement of eight mass models through their residuals, (2) physics-informed features, including magic numbers, nucleon parity numbers, neutron excess, and nuclear collectivity, and (3) theory-to-theory validation demonstrating robust extrapolation capability. We find that the Matérn kernel provides superior uncertainty quantification compared to the RBF kernel, with a length-scale analysis revealing enhanced inter-nuclei correlations. We provide complete mass predictions for all unknown nuclides in AME2020, offering valuable constraints for nuclear structure studies and astrophysical modeling when used with proper uncertainty propagation.

Gaussian processes↗
DOE OSTI2021

Meshless discretization of the discrete-ordinates transport equation with integration based on Voronoi cells

The time-dependent, gray, linear radiation transport equation is discretized using the meshless local Petrov-Galerkin method with reproducing kernels. The integration is performed using a Voronoi tessellation, which creates a partition of unity that only depends on the position and extent of the kernels. The resolution of the integration automatically follows the particles and requires no manual adjustment. The discretization includes streamline-upwind Petrov-Galerkin stabilization to prevent oscillations and improve numerical conditioning. The angular quadrature is selectively refineable to increase angular resolution in chosen directions. The time discretization is done using backward Euler. The transport solve for each direction and the solve for the scattering source are both done using Krylov iterative methods. The results indicate first-order convergence in time and second-order convergence in space for linear reproducing kernels.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Investigation of sol-gel feedstock additions and process variables on the density and microstructure of UN microspheres

The kernel of fully ceramic microencapsulated (FCM) fuel requires a material with high fissile density. For that reason, among others, UN is the appropriate chemical state for low enriched U fuel. The UN kernels are spheres ~800 μm in diameter made using a sol-gel process. The effect of additives on the chemistry and density of the UN microspheres are investigated in this work. Gadolinium nitrate hexahydrate, Gd 2 O 3 , B, SiO 2 and SiC were incorporated into the sol-gel broth in varying concentrations. It was found that Gd can serve as both a sintering aid and burnable poison when added to the sol-gel broth as a Gd(NO 3 ) 3 6H 2 O. However, even with the increased theoretical density of the UN microspheres, the U density was still too low for the FCM design that replaces UO 2 pellets in a commercial light water reactor. Silicon carbide and B were also successfully added but produced a lower density final product. Other sol-gel processing variables were investigated. In conclusion, the pour density of the sol-gel feedstock was found to influence the final converted UN kernel density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Accelerating magnonic simulations with the pseudospectral Landau-Lifshitz equation

The pseudospectral Landau-Lifshitz (PS-LL) model can describe atomic-scale magnetic exchange interactions within a continuum framework. This is achieved by employing a convolution kernel that models the nonlocal interaction in a grid-independent manner. Even though the PS-LL was originally introduced to address atomic exchange, any nonlocal kernel can be modeled. In the field of magnonics, the dipole field is fundamental to describe the dispersion relation of magnons, the quasiparticle representation of angular momentum. Because dipole-dipole interactions are long-range, numerical approaches typically rely on convolutions. Here, we demonstrate that the PS-LL model can be used to perform magnonic simulations with a single convolution kernel derived from analytical solutions. We demonstrate a twofold increase in computational speed compared with the full dipole calculation. This approach is valid insofar as the excitations are linear, which is typically the case for magnons. Our results have the potential to accelerate magnonic research, particularly for the inverse design method, where several simulations must be performed to achieve the desired outcome.

Mathematics and computing↗
DOE OSTI2021

Are you using the right probe molecules for assessing the textural properties of metal–organic frameworks?

Textural properties—such as the surface area, pore size distribution, and pore volume—are at the forefront of characterization for porous materials. Therefore, it is essential to accurately and reproducibly report a material's textural properties as they could ultimately dictate its applicability. This work aims to provide insightful and comprehensive studies of textural properties for a set of metal–organic frameworks (MOFs), a class of porous materials, using various gases to equip researchers in the field with a helpful guide and reference. Here, we selected a series of nine MOFs with different surface areas, pore sizes, shapes, and chemical environments to represent a wide range of materials. We probed the textural properties of these MOFs using traditional and distinctive gases: N 2 , Kr and O 2 at 77 K, Ar at 87 K, and CO 2 at 195 and 273 K. With regard to surface area, we discuss the validity and challenges associated with the current BET method, the importance of utilizing the Rouquerol et al. consistency criteria to ensure accuracy and reproducibility, and the recommended gas probes for certain materials. For pore size distribution, we discuss the efficacy of each probe for determining the pore sizes within a porous material relative to the calculated distribution from its crystal structure, the limitations of current computational kernels used to calculate pore size distributions, and the need for advanced kernels to envelope the diversity of porous materials. Finally, for pore volume, we discuss the use of the Gurvich rule to obtain the total pore volume in comparison with calculated values from crystal structures and its consistency as a metric for porous materials. Ultimately, we hope that this article will aid researchers in characterizing the textural properties of porous materials and encourage the development of new kernels capable of encompassing the complexity of MOFs and other porous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Lifecycle of laser-produced air sparks

We investigated the lifecycle of laser-generated air sparks or plasmas using multiple plasma diagnostic tools. The sparks were generated by focusing the fundamental radiation from an Nd:YAG laser in air, and studies included early and late time spark dynamics, decoupling of the shock wave from the plasma core, emission from the spark kernel, cold gas excitation by UV radiation, shock waves produced by the air spark, and the spark's final decay and turbulence formation. The shadowgraphic and self-emission images showed similar spark morphology at earlier and late times of its lifecycle; however, significant differences are seen in the midlife images. Spectroscopic studies in the visible region showed intense blackbody-type radiation at early times followed by clearly resolved ionic, atomic, and molecular emission. The detected spectrum at late times clearly contained emission from both CN and N{sub 2}{sup +}. Additional spectral features have been identified at late times due to emission from O and N atoms, indicating some degree of molecular dissociation and excitation. Detailed spatially and temporally resolved emission analysis provides insight about various physical mechanisms leading to molecular and atomic emission by air sparks, including spark plasma excitation, heating of cold air by UV radiation emitted by the spark, and shock-heating.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Multilevel summation with B-spline interpolation for pairwise interactions in molecular dynamics simulations

The multilevel summation method for calculating electrostatic interactions in molecular dynamics simulations constructs an approximation to a pairwise interaction kernel and its gradient, which can be evaluated at a cost that scales linearly with the number of atoms. The method smoothly splits the kernel into a sum of partial kernels of increasing range and decreasing variability with the longer-range parts interpolated from grids of increasing coarseness. Multilevel summation is especially appropriate in the context of dynamics and minimization, because it can produce continuous gradients. This article explores the use of B-splines to increase the accuracy of the multilevel summation method (for nonperiodic boundaries) without incurring additional computation other than a preprocessing step (whose cost also scales linearly). To obtain accurate results efficiently involves technical difficulties, which are overcome by a novel preprocessing algorithm. Numerical experiments demonstrate that the resulting method offers substantial improvements in accuracy and that its performance is competitive with an implementation of the fast multipole method in general and markedly better for Hamiltonian formulations of molecular dynamics. The improvement is great enough to establish multilevel summation as a serious contender for calculating pairwise interactions in molecular dynamics simulations. In particular, the method appears to be uniquely capable for molecular dynamics in two situations, nonperiodic boundary conditions and massively parallel computation, where the fast Fourier transform employed in the particle–mesh Ewald method falls short.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Hot plasma dielectric response to radio-frequency fields in inhomogeneous magnetic field

Hot plasma dielectric response models, which are now used in most linear full wave codes, are formulated in Fourier space assuming that particle's Larmor radius is much smaller than the scale of spatial nonuniformity of magnetic field. Such approximation assumes that the spatial scale of plasma dielectric response to the RF field is limited to a few Larmor radii, which is accurate for a limited range of wave frequencies ω. The scale of plasma dielectric response along the magnetic field line could be comparable to the scale of the magnetic field nonuniformity when ω is close to the particle's cyclotron frequency ωc or when ω is much smaller than ωc, which requires the use of a more accurate model. In the present approach, the hot plasma dielectric response is formulated in configuration space without limiting approximations by numerically calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in nonuniform magnetic field. Results of the conductivity kernel calculation in hot collisionless plasma are presented for 1-D mirror and 2-D tokamak magnetic field configurations for ω~ω c . Here, self-consistent simulation of RF fields using the calculated conductivity kernel of 1-D mirror magnetic field is made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

On the discretization error of the discrete generalized quantum master equation

The transfer tensor method (TTM) [Cerrillo and Cao, Phys. Rev. Lett. 112 , 110401 (2014)] can be considered a discrete-time formulation of the Nakajima–Zwanzig quantum master equation (NZ-QME) for modeling non-Markovian quantum dynamics. A recent paper [Makri, J. Chem. Theory Comput. 21 , 5037 (2025)] raised concerns regarding the consistency of the TTM discretization, particularly a spurious term at the initial time t = 0. Here, this work presents a detailed analysis of the discretization structure of the TTM, clarifying the origin of the initial-time correction and establishing a consistent relationship between the TTM discrete-time memory kernel K N and the continuous-time NZ-QME kernel $\mathscr{K}$( N Δ t ). This relationship is validated numerically using the spin-boson model, demonstrating convergence of reconstructed memory kernels and accurate dynamical evolution as Δ t → 0. While the TTM provides a consistent discretization, we note that alternative schemes are also viable, such as the midpoint derivative/midpoint integral scheme proposed in Makri’s work. The relative performance of various schemes for either computing accurate $\mathscr{K}$( N Δ t ) from exact dynamics or obtaining accurate dynamics from exact $\mathscr{K}$( N Δ t ) warrants further investigation.

Density-matrix↗
DOE OSTI2020

Collinear dual-pulse laser optical breakdown and energy deposition

A non-equilibrium model for laser-generated plasmas is used to represent collinear dual nano-second-pulse interactions. In the specific case considered, the breakdown is initiated with an ultraviolet (UV) laser pulse at 266 nm, which pre-ionizes the gas, and it is followed by a near-infrared (NIR) pulse at 1064 nm, which deposits significant energy into the ionized mixture. The model is validated against corresponding experiments, and simulation results are interrogated to understand key features of the plasma-kernel dynamics and the post-discharge hydrodynamics. The hydrodynamics of the non-equilibrium plasma is governed by the two-temperature Navier–Stokes equations accounting for both multiphoton ionization and inverse bremsstrahlung. The interaction between the laser beam and the plasma is modeled based on the radiative transfer equation. The temporal and spatial offsets of the two pulses can generate ionization kernels with different topology and dynamics. It is shown that the UV pre-ionization pulse can tailor the plasma region, leading to a larger ionized volume than would occur for a single-pulse breakdown, and it increases the efficiency of the energy deposition for the following NIR discharge. Vorticity in the early post-discharge phase is generated via baroclinic torque from the misalignment of the radial gradient of density (sudden gas expansion) and the strong pressure gradient (initiated by energy deposition from the laser beam). It is predicted that the collinear dual pulse can be designed to specify the plasma kernel size, shape, and maximum temperature in the breakdown phase, and the initial post-breakdown vorticity and plasma-core decay.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗