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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Parallel solution of finite element equations

The paper examines several parallel processing solution algorithms for finite element equations arising in linear equilibrium problems. Two basic groups of algorithms, direct and iterative, are investigated with respect to a number of parallel computer architectures and associated selection criteria. The direct algorithms include: LR-Gauss, Crout, Cholesky, Cyclic Reduction and WZ-factorization. The iterative methods examined are: Accelerated Gauss-Seidel, Surrogate Stiffness, Jacobi, Series Expansion, and Energy Monte Carlo. For real-time applications, where the object is to minimize the execution time, Cyclic Reduction appears to be best suited. This assumes a computer with an unlimited number of parallel processors. However, for computers with a limited number of parallel processors that must be used efficiently, both Gauss factorization and Jacobi-like iterative methods rank favorably.

Salama, M.↗
DOE OSTI2025

AI-Powered Knowledge Graphs for Neuromorphic and Energy-Efficient Computing

The surge in scientific literature obscures breakthroughs and hinders the discovery of new research paths. We propose an artificial intelligence (AI) powered framework using large language models (LLMs) and knowledge graphs (KGs) to automate parts of scientific discovery, focusing on energy-efficient AI circuits. Our hybrid approach combines LLMs, structured data, and ontology-based reasoning to construct a comprehensive knowledge graph that integrates insights across computational neuroscience, spiking neuron models, learning rules, architectural motifs, and neuromorphic device technologies. This multi-domain representation enables the generation of hypotheses that connect biological function with implementable, energy-efficient hardware architectures. Using KG embeddings and graph neural networks, the framework generates hypotheses for novel circuits, validates them through optimization on exascale HPC systems, and with tools like SuperNeuro and Fugu, the most promising designs will be prototyped in hardware. This open-source system aims to accelerate discoveries and bridging neuroscience with hardware innovation, drive collaboration, and unlock new opportunities in low-power AI computing.

Gautam, Ashish [ORNL]↗
DOE OSTI2021

Physics Flash (Summer 2021)

The Summer 2021 issue of Physics Flash includes a note from Physics Division Leader Tanja Pietraß, Physics Division staff in the news, LANSCE neutron beam transport, novel application of 'computer vision' techniques and using pRad to visualize electromagnetic fields.

43 PARTICLE ACCELERATORS↗
NASA NTRS1979

Stochastic acceleration of solar flare protons

The acceleration of solar flare protons by the cyclotron damping of intense Alfven wave turbulence in a magnetic trap is considered. The energy diffusion coefficient is computed for a near-isotropic distribution of super-Alfvenic protons, and a steady-state solution for the particle spectrum is found for both transit-time and diffusive losses out of the ends of the trap. The acceleration time to a characteristic energy of about 20 MeV per nucleon can be as short as 10 sec. On the basis of phenomenological arguments, it is inferred that the Alfven wave spectrum typically has an inverse square frequency dependence and that the correlation time of the turbulence lies in the range between 0.5 and 50 msec.

Barbosa, D. D.↗
DOE OSTI2021

A Butterfly-Accelerated Volume Integral Equation Solver for Broad Permittivity and Large-Scale Electromagnetic Analysis

In this work, a butterfly-accelerated volume integral equation (VIE) solver is proposed for fast and accurate electromagnetic (EM) analysis of scattering from heterogeneous objects. The proposed solver leverages the hierarchical off-diagonal butterfly (HOD-BF) scheme to construct the system matrix and obtain its approximate inverse, used as a preconditioner. Complexity analysis and numerical experiments validate the O(N log 2 N) construction cost of the HOD-BF-compressed system matrix and O(N log 1.5 N) inversion cost for the preconditioner, where N is the number of unknowns in the high-frequency EM scattering problem. For many practical scenarios, the proposed VIE solver requires less memory and computational time to construct the system matrix and obtain its approximate inverse compared to a H matrix-accelerated VIE solver. The accuracy and efficiency of the proposed solver have been demonstrated via its application to the EM analysis of large-scale canonical and real-world structures comprising of broad permittivity values and involving millions of unknowns.

42 ENGINEERING↗
NASA NTRS1990

Bipolar supernova remnants and the obliquity dependence of shock acceleration

The diffusive shock acceleration mechanism proposed to explain the bipolarity observed in the synchrotron radio emission of young adiabatically expanding shell SNRs is investigated by means of numerical simulations. The theoretical basis of the SNR models and the numerical computation methods are explained, and the results are presented in graphs and synthetic radio maps and discussed in detail. It is found that the efficiency of the acceleration process depends on the obliquity angle theta(Bn) between the shock normal and the uniform magnetic field: models with theta(Bn) of about 90 deg can reproduce the observed azimuthal intensity ratios in most cases, but models with theta(Bn) near 0 deg cannot.

Fulbright, Michael S.↗
DOE OSTI2022

Developments in Performance and Portability for MadGraph5_aMC@NLO

Event generators simulate particle interactions using Monte Carlo techniques, providing the primary connection between experiment and theory in experimental high energy physics. These software packages, which are the first step in the simulation worflow of collider experiments, represent approximately 5 to 20% of the annual WLCG usage for the ATLAS and CMS experiments. With computing architectures becoming more heterogeneous, it is important to ensure that these key software frameworks can be run on future systems, large and small. In this contribution, recent progress on porting and speeding up the Madgraph5_aMC@NLO event generator on hybrid architectures, i.e. CPU with GPU accelerators, is discussed. The main focus of this work has been in the calculation of scattering amplitudes and "matrix elements", which is the computational bottleneck of an event generation application. For physics processes limited to QCD leading order, the code generation toolkit has been expanded to produce matrix element calculations using C++ vector instructions on CPUs and using CUDA for NVidia GPUs, as well as using Alpaka, Kokkos and SYCL for multiple CPU and GPU architectures. Performance is reported in terms of matrix element calculations per time on NVidia, Intel, and AMD devices. The status and outlook for the integration of this work into a production release usable by the LHC experiments, with the same functionalities and very similar user interfaces as the current Fortran version, is also described.

Valassi, Andrea↗
DOE OSTI2024

Celeritas Midterm SciDAC Report

Celeritas is a new Monte Carlo (MC) code that helps satisfy the increasing demand for high energy physics (HEP) detector simulation, using Graphics Processing Unit (GPU) hardware on high performance computing (HPC) systems to model Large Hadron Collider (LHC) experiments and beyond. This report details the project’s progress midway through its SciDAC funding period, highlighting the first complete implementation of standard electromagnetic (EM) physics on GPUs, initial results for performance and scalability on Leadership Computing Facilities (LCFs), and preliminary integration into the CMS and ATLAS experiments. By integrating HEP domain knowledge with expertise in MC transport, Celeritas has catalyzed a shift in the HEP community’s perception of GPU platforms as the future for HPC simulations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1983

An enhanced version of an implicit code for the Euler equations

A two-dimensional implicit finite-difference code is applied to the inviscid Euler equations to compute transonic flow past airfoils in order to provide well-documented standard test cases for the general user community. The code is an improved version of Steger's 1976 implicit code. Enhancements include the use of up-wind differencing in supersonic regions before shocks and a variable time step to accelerate convergence. An airfoil grid generation routine based on algebraic techniques is employed. The grids are clustered near shocks to improve resolution. Computed results are compared with other numerical results from the literature.

Pulliam, T. H.↗
DOE OSTI2021

Analysis of a New Implicit Solver for a Semiconductor Model

Here, we present and analyze a new iterative solver for implicit discretizations of a simplified Boltzmann--Poisson system. The algorithm builds on recent work that incorporated a sweeping algorithm for the Vlasov--Poisson equations as part of nested inner-outer iterative solvers for the Boltzmann--Poisson equations. The new method eliminates the need for nesting and requires only one transport sweep per iteration. It arises as a new fixed-point formulation of the discretized system which we prove to be contractive for a given electric potential. We also derive an accelerator to improve the convergence rate for systems in the drift-diffusion regime. We numerically compare the efficiency of the new solver, with and without acceleration, against a recently developed nested iterative solver.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2016

IN13B-1660: Analytics and Visualization Pipelines for Big Data on the NASA Earth Exchange (NEX) and OpenNEX

We are developing capabilities for an integrated petabyte-scale Earth science collaborative analysis and visualization environment. The ultimate goal is to deploy this environment within the NASA Earth Exchange (NEX) and OpenNEX in order to enhance existing science data production pipelines in both high-performance computing (HPC) and cloud environments. Bridging of HPC and cloud is a fairly new concept under active research and this system significantly enhances the ability of the scientific community to accelerate analysis and visualization of Earth science data from NASA missions, model outputs and other sources. We have developed a web-based system that seamlessly interfaces with both high-performance computing (HPC) and cloud environments, providing tools that enable science teams to develop and deploy large-scale analysis, visualization and QA pipelines of both the production process and the data products, and enable sharing results with the community. Our project is developed in several stages each addressing separate challenge - workflow integration, parallel execution in either cloud or HPC environments and big-data analytics or visualization. This work benefits a number of existing and upcoming projects supported by NEX, such as the Web Enabled Landsat Data (WELD), where we are developing a new QA pipeline for the 25PB system.

visualization↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Asynchronous Iterative Solvers for Extreme-Scale Computing

The Asynchronous Iterative Solvers for Extreme-Scale Computing (AsyncIS) project aims to explore more efficient numerical algorithms by decreasing their overhead. AsyncIS does this by replacing the outer Krylov subspace solver with an asynchronous optimized Schwarz method, thereby removing the global synchronization and bulk synchronous operations typically used in numerical codes. AsyncIS—a U.S. Department of Energy (DOE)-funded collaboration between Georgia Tech, the University of Tennessee, Knoxville, Temple University, and Sandia National Laboratories—also focuses on the development and optimization of asynchronous preconditioners (i.e., preconditioners that are generated and/or applied in an asynchronous fashion). The novel preconditioning algorithms that provide fine-grained parallelism enable preconditioned Krylov solvers to run efficiently on large-scale distributed systems and manycore accelerators like GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Extending SST vanadis to Add SIMT Functional Units

Sandia National Laboratories is currently investigating scalable architectural simulation capabilities, with a focus on simulating and evaluating highly scalable supercomputers for high-performance computing applications. This exploration is driven by the shift toward more specialized forms of compute and the need for a more diverse set of accurate models. This project will explore the use of General-Purpose Graphical Processing Units (GPGPUs) in high-performance computing using both physical systems and new simulator models – traditional GPUs as well as tightly-coupled SIMT accelerators.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Accelerating phase-field-based microstructure evolution predictions via surrogate models trained by machine learning methods

Abstract The phase-field method is a powerful and versatile computational approach for modeling the evolution of microstructures and associated properties for a wide variety of physical, chemical, and biological systems. However, existing high-fidelity phase-field models are inherently computationally expensive, requiring high-performance computing resources and sophisticated numerical integration schemes to achieve a useful degree of accuracy. In this paper, we present a computationally inexpensive, accurate, data-driven surrogate model that directly learns the microstructural evolution of targeted systems by combining phase-field and history-dependent machine-learning techniques. We integrate a statistically representative, low-dimensional description of the microstructure, obtained directly from phase-field simulations, with either a time-series multivariate adaptive regression splines autoregressive algorithm or a long short-term memory neural network. The neural-network-trained surrogate model shows the best performance and accurately predicts the nonlinear microstructure evolution of a two-phase mixture during spinodal decomposition in seconds, without the need for “on-the-fly” solutions of the phase-field equations of motion. We also show that the predictions from our machine-learned surrogate model can be fed directly as an input into a classical high-fidelity phase-field model in order to accelerate the high-fidelity phase-field simulations by leaping in time. Such machine-learned phase-field framework opens a promising path forward to use accelerated phase-field simulations for discovering, understanding, and predicting processing–microstructure–performance relationships.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Functional Data Analysis of Spaceflight-Induced Changes in Coordination and Phase in Head Pitch Acceleration During Treadmill Walking

Astronauts returning from spaceflight experience neurovestibular disturbances during head movements and attempt to mitigate them by limiting head motion. Analyses to date of the head movements made during walking have concentrated on amplitude and variability measures extracted from ensemble averages of individual gait cycles. Phase shifts within each gait cycle can be determined by functional data analysis through the computation of time-warping functions. Large, localized variations in the timing of peaks in head kinematics may indicate changes in coordination. The purpose of this study was to determine timing changes in head pitch acceleration of astronauts during treadmill walking before and after flight. Six astronauts (5M/1F; age = 43.5+/-6.4yr) participated in the study. Subjects walked at 1.8 m/sec (4 mph) on a motorized treadmill while reading optotypes displayed on a computer screen 4 m in front of their eyes. Three-dimensional motion of the subject s head was recorded with an Inertial Measurement Unit (IMU) device. Data were recorded twice before flight and four times after landing. The head pitch acceleration was calculated by taking the time derivative of the pitch velocity data from the IMU. Data for each session with each subject were time-normalized into gait cycles, then registered to align significant features and create a mean curve. The mean curves of each postflight session for each subject were re-registered based on their preflight mean curve to create time-warping functions. The root mean squares (RMS) of these warping functions were calculated to assess the deviation of head pitch acceleration mean curves in each postflight session from the preflight mean curve. After landing, most crewmembers exhibited localized shifts within their head pitch acceleration regimes, with the greatest deviations in RMS occurring on landing day or 1 day after landing. These results show that the alteration of head pitch coordination due to spaceflight may be assessed using an analysis of time-warping functions.

Miller, Christopher↗
DOE OSTI2024

Efficient and generalizable nested Fourier-DeepONet for three-dimensional geological carbon sequestration

Geological carbon sequestration (GCS) involves injecting CO2 into subsurface geological formationsfor permanent storage. Numerical simulations could guide decisions in GCS projects by predictingCO 2 migration pathways and the pressure distribution in storage formation. However, these simula-tions are often computationally expensive due to highly coupled physics and large spatial-temporalsimulation domains. Surrogate modelling with data-driven machine learning has become a promis-ing alternative to accelerate physics-based simulations. Among these, the Fourier neural operator(FNO) has been applied to three-dimensional synthetic subsurface models. Despite its good accuracyin simulating CO 2 plume migration, it requires large computational resources in training and alsolacks generalizability. Here, to further improve performance, we have developed a nested Fourier-DeepONet by combining the expressiveness of the FNO with the modularity of a deep operatornetwork (DeepONet). This new framework is twice as efficient as a nested FNO for training and has atleast 80% lower GPU memory requirement due to its flexibility to treat temporal coordinates sepa-rately. These performance improvements are achieved without compromising prediction accuracy.In addition, the generalization and extrapolation ability of nested Fourier-DeepONet beyond thetraining range has been thoroughly evaluated. Nested Fourier-DeepONet outperformed the nestedFNO for extrapolation in time with more than 50% reduced error. It also exhibited good extrapolationaccuracy beyond the training range in terms of reservoir properties, number of wells, and injectionrate.

Lee, Jonathan E. [Department of Chemical and Envir↗