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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

NASA Tech Briefs, January 2006

Topics covered include: Semiautonomous Avionics-and-Sensors System for a UAV; Biomimetic/Optical Sensors for Detecting Bacterial Species; System Would Detect Foreign-Object Damage in Turbofan Engine; Detection of Water Hazards for Autonomous Robotic Vehicles; Fuel Cells Utilizing Oxygen From Air at Low Pressures; Hybrid Ion-Detector/Data-Acquisition System for a TOF-MS; Spontaneous-Desorption Ionizer for a TOF-MS; Equipment for On-Wafer Testing From 220 to 325 GHz; Computing Isentropic Flow Properties of Air/R-134a Mixtures; Java Mission Evaluation Workstation System; Using a Quadtree Algorithm To Assess Line of Sight; Software for Automated Generation of Cartesian Meshes; Optics Program Modified for Multithreaded Parallel Computing; Programs for Testing Processor-in-Memory Computing Systems; PVM Enhancement for Beowulf Multiple-Processor Nodes; Ion-Exclusion Chromatography for Analyzing Organics in Water; Selective Plasma Deposition of Fluorocarbon Films on SAMs; Water-Based Pressure-Sensitive Paints; System Finds Horizontal Location of Center of Gravity; Predicting Tail Buffet Loads of a Fighter Airplane; Water Containment Systems for Testing High-Speed Flywheels; Vapor-Compression Heat Pumps for Operation Aboard Spacecraft; Multistage Electrophoretic Separators; Recovering Residual Xenon Propellant for an Ion Propulsion System; Automated Solvent Seaming of Large Polyimide Membranes; Manufacturing Precise, Lightweight Paraboloidal Mirrors; Analysis of Membrane Lipids of Airborne Micro-Organisms; Noninvasive Diagnosis of Coronary Artery Disease Using 12-Lead High-Frequency Electrocardiograms; Dual-Laser-Pulse Ignition; Enhanced-Contrast Viewing of White-Hot Objects in Furnaces; Electrically Tunable Terahertz Quantum-Cascade Lasers; Few-Mode Whispering-Gallery-Mode Resonators; Conflict-Aware Scheduling Algorithm; and Real-Time Diagnosis of Faults Using a Bank of Kalman Filters.

Source record↗
DOE OSTI2023

Solving the nuclear pairing model with neural network quantum states

In this work, we present a variational Monte Carlo method that solves the nuclear many-body problem in the occupation number formalism exploiting an artificial neural network representation of the groundstate wave function. A memory-efficient version of the stochastic reconfiguration algorithm is developed to train the network by minimizing the expectation value of the Hamiltonian. We benchmark this approach against widely used nuclear many-body methods by solving a model used to describe pairing in nuclei for different types of interaction and different values of the interaction strength. Despite its polynomial computational cost, our method outperforms coupled-cluster and provides energies that are in excellent agreement with the numerically-exact full configuration interaction values.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Simulations of Quantum Approximate Optimization Algorithm on HPC-QC Integrated Systems

The Quantum Approximate Optimization Algorithm (QAOA) has emerged as a promising tool for accelerating optimization processes in the Noisy Intermediate-Scale Quantum (NISQ) era. Compared to classical methods, QAOA efficiently solves optimization problems, often formulated as Quadratic Unconstrained Binary Optimization (QUBO) problems. Classical quantum simulators are crucial for evaluating quantum algorithms due to limited quantum resources. However, QAOA's performance can vary with different simulation methods. This study analyzes QAOA's performance using various quantum simulators (e.g., density _matrix, statevector, and matrix_product_state) and demonstrates the benefits of HPC-QC integrated systems in solving QUBO problems on an active learning workflow. By simulating QAOA on dense, large-matrix QUBO problems, we evaluate accuracy and problem-solving time. We also assess QAOA's performance on local computers and HPC-QC inte-grated systems, using Oak Ridge Leadership Computing Facility (OLCF)'s Frontier supercomputer with local Qiskit Aer and remote IBM Quantum simulators.

Kim, Seongmin [ORNL] (ORCID:0000000159063004)↗
DOE OSTI2025

Towards a real-time computation of timelike hadronic vacuum polarization and light-by-light scattering: Schwinger Model tests

Hadronic vacuum polarization (HVP) and light-by-light scattering (HLBL) are crucial for evaluating the Standard Model predictions concerning the muon’s anomalous magnetic moment. However, direct first-principle lattice gauge theory-based calculations of these observables in the timelike region remain challenging. Discrepancies persist between lattice quantum chromodynamics (QCD) calculations in the spacelike region and dispersive approaches relying on experimental data parametrization from the timelike region. Here, we introduce a methodology employing 1+1-dimensional quantum electrodynamics (QED), i.e. the Schwinger Model, to investigate the HVP and HLBL. To that end, we use both tensor network techniques, specifically matrix product states, and classical emulators of digital quantum computers. Demonstrating feasibility in a simplified model, our approach sets the stage for future endeavors leveraging digital quantum computers.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Large Scale Simulations of Quantum Systems on HPC with Analytics for HEP Algorithms

The objective of this work is to combine HEP simulation experience with HPC quantum systems simulations to provide an environment for executing large-scale experiments with advanced analysis capabilities for studying multi-qubit and multi-level reduced-noise, long coherence time quantum systems such as 3D Superconducting RF (SRF) cavities integrated with transmon qubits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Benchmarking quantum logic operations relative to thresholds for fault tolerance

Contemporary methods for benchmarking noisy quantum processors typically measure average error rates or process infidelities. However, thresholds for fault-tolerant quantum error correction are given in terms of worst-case error rates—defined via the diamond norm—which can differ from average error rates by orders of magnitude. One method for resolving this discrepancy is to randomize the physical implementation of quantum gates, using techniques like randomized compiling (RC). In this work, we use gate set tomography to perform precision characterization of a set of two-qubit logic gates to study RC on a superconducting quantum processor. We find that, under RC, gate errors are accurately described by a stochastic Pauli noise model without coherent errors, and that spatially correlated coherent errors and non-Markovian errors are strongly suppressed. We further show that the average and worst-case error rates are equal for randomly compiled gates, and measure a maximum worst-case error of 0.0197(3) for our gate set. Our results show that randomized benchmarks are a viable route to both verifying that a quantum processor’s error rates are below a fault-tolerance threshold, and to bounding the failure rates of near-term algorithms, if—and only if—gates are implemented via randomization methods which tailor noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

PASTA: A Parallel Sparse Tensor Algorithm Benchmark Suite

Tensor methods have gained increasingly attention from various applications, including machine learning, quantum chemistry, healthcare analytics, social network analysis, data mining, and signal processing, to name a few. Sparse tensors and their algorithms become critical to further improve the performance of these methods and enhance the interpretability of their output. This work presents a sparse tensor algorithm benchmark suite (PASTA) for single- and multi-core CPUs. To the best of our knowledge, this is the first benchmark suite for sparse tensor world. PASTA targets on: 1) helping application users to evaluate different computer systems using its representative computational workloads; 2) providing insights to better utilize existed computer architecture and systems and inspiration for the future design. This benchmark suite will be publicly released.

HPC, sparse tensor, benchmark↗
DOE OSTI2021

Ab Initio Direct Dynamics

The reactivity and dynamics of molecular systems can be explored computationally by classical trajectory calculations. The traditional approach involves fitting a functional form of a potential energy surface (PES) to the energies from a large number of electronic structure calculations and then integrating numerous trajectories on this fitted PES to model the molecular dynamics. The ever-decreasing cost of computing and continuing advances in computational chemistry software have made it possible to use electronic structure calculations directly in molecular dynamics simulations without first having to construct a fitted PES. In this “on-the-fly” approach, every time the energy and its derivatives are needed for the integration of the equations of motion, they are obtained directly from quantum chemical calculations. This approach started to become practical in the mid-1990s as a result of increased availability of inexpensive computer resources and improved computational chemistry software. The application of direct dynamics calculations has grown rapidly over the last 25 years and would require a lengthy review article. The present Account is limited to some of our contributions to methods development and various applications. To improve the efficiency of direct dynamics calculations, we developed a Hessian-based predictor-corrector algorithm for integrating classical trajectories. Hessian updating made this even more efficient. Furthermore, this approach was also used to improve algorithms for following the steepest descent reaction paths. For larger molecular systems, we developed an extended Lagrangian approach in which the electronic structure is propagated along with the molecular structure. Strong field chemistry is a rapidly growing area, and to improve the accuracy of molecular dynamics in intense laser fields, we included the time-varying electric field in a novel predictor-corrector trajectory integration algorithm. Since intense laser fields can excite and ionize molecules, we extended our studies to include electron dynamics. Specifically, we developed code for time-dependent configuration interaction electron dynamics to simulate strong field ionization by intense laser pulses. Our initial application of ab initio direct dynamics in 1994 was to CH 2 O → H 2 + CO; the calculated vibrational distributions in the products were in very good agreement with experiment. In the intervening years, we have used direct dynamics to explore energy partitioning in various dissociation reactions, unimolecular dissociations yielding three fragments, reactions with branching after the transition state, nonstatistical dynamics of chemically activated molecules, dynamics of molecular fragmentation by intense infrared laser pulses, selective activation of specific dissociation channels by aligned intense infrared laser fields, angular dependence of strong field ionization, and simulation of sequential double ionization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

CompF2: Theoretical Calculations and Simulation Topical Group Report

This report summarizes the work of the Computational Frontier topical group on theoretical calculations and simulation for Snowmass 2021. We discuss the challenges, potential solutions, and needs facing six diverse but related topical areas that span the subject of theoretical calculations and simulation in high energy physics (HEP): cosmic calculations, particle accelerator modeling, detector simulation, event generators, perturbative calculations, and lattice QCD (quantum chromodynamics). The challenges arise from the next generations of HEP experiments, which will include more complex instruments, provide larger data volumes, and perform more precise measurements. Calculations and simulations will need to keep up with these increased requirements. The other aspect of the challenge is the evolution of computing landscape away from general-purpose computing on CPUs and toward special-purpose accelerators and coprocessors such as GPUs and FPGAs. These newer devices can provide substantial improvements for certain categories of algorithms, at the expense of more specialized programming and memory and data access patterns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Dirac traces and the Tutte polynomial

Perturbative calculations involving fermion loops in quantum field theories require tracing over Dirac matrices. A simple way to regulate the divergences that generically appear in these calculations is dimensional regularisation, which has the consequence of replacing 4-dimensional Dirac matrices with d-dimensional counterparts for arbitrary complex values of d. In this work, a connection between traces of d-dimensional Dirac matrices and computations of the Tutte polynomial of associated graphs is proven. The time complexity of computing Dirac traces is analysed by this connection, and improvements to algorithms for computing Dirac traces are proposed.

Renormalization and Regularization↗
DOE OSTI2022

Controlling extrapolations of nuclear properties with feature selection

Predictions of nuclear properties far from measured data are inherently inaccurate because of uncertainties in our knowledge of nuclear forces and in our treatment of quantum many-body effects in strongly-interacting systems. While the model bias can be directly calculated when experimental data is available, only an estimate can be made in the absence of such measurements. Current approaches to compute the estimated bias quickly lose predictive power when their input variables are taken far from the training region, resulting in uncontrolled uncertainties in applications such as nucleosynthesis simulations. In this letter, we present a novel technique to identify the input variables of machine learning algorithms that can provide robust estimates of model bias. Our process is based on selecting input variables, or features, based on their probability distribution functions across the entire nuclear chart. We illustrate our approach on the problem of quantifying the model bias in nuclear binding energies calculated with Density Functional Theory (DFT). We prove that building model biases with only Z and N as features leads to highly unreliable extrapolations. Conversely, we show that proper feature selection can systematically improve theoretical predictions without increasing uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2012

NASA Tech Briefs, August 2012

Topics covered include: Mars Science Laboratory Drill; Ultra-Compact Motor Controller; A Reversible Thermally Driven Pump for Use in a Sub-Kelvin Magnetic Refrigerator; Shape Memory Composite Hybrid Hinge; Binding Causes of Printed Wiring Assemblies with Card-Loks; Coring Sample Acquisition Tool; Joining and Assembly of Bulk Metallic Glass Composites Through Capacitive Discharge; 670-GHz Schottky Diode-Based Subharmonic Mixer with CPW Circuits and 70-GHz IF; Self-Nulling Lock-in Detection Electronics for Capacitance Probe Electrometer; Discontinuous Mode Power Supply; Optimal Dynamic Sub-Threshold Technique for Extreme Low Power Consumption for VLSI; Hardware for Accelerating N-Modular Redundant Systems for High-Reliability Computing; Blocking Filters with Enhanced Throughput for X-Ray Microcalorimetry; High-Thermal-Conductivity Fabrics; Imidazolium-Based Polymeric Materials as Alkaline Anion-Exchange Fuel Cell Membranes; Electrospun Nanofiber Coating of Fiber Materials: A Composite Toughening Approach; Experimental Modeling of Sterilization Effects for Atmospheric Entry Heating on Microorganisms; Saliva Preservative for Diagnostic Purposes; Hands-Free Transcranial Color Doppler Probe; Aerosol and Surface Parameter Retrievals for a Multi-Angle, Multiband Spectrometer LogScope; TraceContract; AIRS Maps from Space Processing Software; POSTMAN: Point of Sail Tacking for Maritime Autonomous Navigation; Space Operations Learning Center; OVERSMART Reporting Tool for Flow Computations Over Large Grid Systems; Large Eddy Simulation (LES) of Particle-Laden Temporal Mixing Layers; Projection of Stabilized Aerial Imagery Onto Digital Elevation Maps for Geo-Rectified and Jitter-Free Viewing; Iterative Transform Phase Diversity: An Image-Based Object and Wavefront Recovery; 3D Drop Size Distribution Extrapolation Algorithm Using a Single Disdrometer; Social Networking Adapted for Distributed Scientific Collaboration; General Methodology for Designing Spacecraft Trajectories; Hemispherical Field-of-View Above-Water Surface Imager for Submarines; and Quantum-Well Infrared Photodetector (QWIP) Focal Plane Assembly.

Source record↗
DOE OSTI2024

Materials genome innovation for computational software (magics) center

Functional layered material (LM) architectures will dominate nanomaterials science in this century. We have developed theory, modeling, simulation, and software and data tools that enhance understanding and AI guide synthesis, enable characterization of complex structures, and improve capabilities in the predictive design and growth of LMs. Research at the Center has focused on: Computational synthesis and characterization: AI guided synthesis and experimental synthesis of stacked LMs with tailored properties via optimized chemical vapor deposition (CVD) growth and liquid-phase exfoliation; study defects, edges, grain boundaries, wrinkling of atomic layers and their effects on chemical, mechanical, electrical, and optical properties. Far-from-equilibrium processes: Joint experimental and simulation based probe of electronic processes with NAQMD and ultrafast X-ray free-electron laser (XFEL) and ultrafast electron diffraction (UED) facilities at Stanford. Experimentally validate NAQMD by ultrafast electron diffraction and X-ray spectroscopy studies of structural and excited state dynamics, shape fluctuations, and phonon dynamics. Scalable software: Simulation engines for desktop-to-exascale platforms using low-overhead, linear-scaling QMD algorithms; divide-conquer-recombine NAQMD with electronic excitations; extended-Lagrangian reactive molecular dynamics (RMD), machine learning (ML) based neural-network quantum molecular dynamics (NNQMD), and super-state accelerated molecular dynamics (AMD) and kinetic Monte Carlo codes; thermal and electrical transport software; and design 3D architectures of LMs with desired functionality using scalable software. Distribution of software and data, and training: Software and simulation-experimental data generated within the Center are distributed to the materials science community via Berkeley Materials Project (MP) framework. We have also organized three workshops for software distribution and training at USC (Nov. 2017, Mar. 2018) and Gaithersburg, MD (Nov. 2018) to train researchers, with the last one in focused on underrepresented groups, in collaboration with Howard University which is one of the largest HBCUs. The Center supported a total of 46 personnel and 6 undergraduate students. These include 14 faculty, 11 postdoctoral research associates, 20 graduate research assistants, and mentored 6 undergraduate students. This resulted in the publications of 63 research papers that include 46 publications on Reactive and Quantum Dynamics Simulations, 13 publications on Machine Learning for Quantum Materials, and 4 publications on Quantum Computing.

2D Materials↗
DOE OSTI2021

Charged particle tracking with quantum annealing optimization

Abstract At the High Luminosity Large Hadron Collider (HL-LHC), traditional track reconstruction techniques that are critical for physics analysis will need to be upgraded to scale with track density. Quantum annealing has shown promise in its ability to solve combinatorial optimization problems amidst an ongoing effort to establish evidence of a quantum speedup. As a step towards exploiting such potential speedup, we investigate a track reconstruction approach by adapting the existing geometric Denby-Peterson (Hopfield) network method to the quantum annealing framework for HL-LHC conditions. We develop additional techniques to embed the problem onto existing and near-term quantum annealing hardware. Results using simulated annealing and quantum annealing with the D-Wave 2X system on the TrackML open dataset are presented, demonstrating the successful application of a quantum annealing algorithm to the track reconstruction challenge. We find that combinatorial optimization problems can effectively reconstruct tracks, suggesting possible applications for fast hardware-specific implementations at the HL-LHC while leaving open the possibility of a quantum speedup for tracking.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

An FEM-MLMC algorithm for a moving shutter diffraction in time stochastic model

We consider a moving shutter and non-deterministic generalization of the diffraction in time model introduced by Moshinsky several decades ago to study a class of quantum transients. We first develop a moving-mesh finite element method (FEM) to simulate the determisitic version of the model. We then apply the FEM and multilevel Monte Carlo (MLMC) algorithm to the stochastic moving-domain model for simulation of approximate statistical moments of the density profile of the stochastic transients.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Habituation based synaptic plasticity and organismic learning in a quantum perovskite

A central characteristic of living beings is the ability to learn from and respond to their environment leading to habit formation and decision making. This behavior, known as habituation, is universal among all forms of life with a central nervous system, and is also observed in single-cell organisms that do not possess a brain. Here, we report the discovery of habituation-based plasticity utilizing a perovskite quantum system by dynamical modulation of electron localization. Microscopic mechanisms and pathways that enable this organismic collective charge-lattice interaction are elucidated by first-principles theory, synchrotron investigations, ab initio molecular dynamics simulations, and in situ environmental breathing studies. In conclusion, we implement a learning algorithm inspired by the conductance relaxation behavior of perovskites that naturally incorporates habituation, and demonstrate learning to forget: a key feature of animal and human brains. Incorporating this elementary skill in learning boosts the capability of neural computing in a sequential, dynamic environment.

36 MATERIALS SCIENCE↗
NASA NTRS2016

A Quantum Annealing Computer Team Addresses Climate Change Predictability

The near confluence of the successful launch of the Orbiting Carbon Observatory2 on July 2, 2014 and the acceptance on August 20, 2015 by Google, NASA Ames Research Center and USRA of a 1152 qubit D-Wave 2X Quantum Annealing Computer (QAC), offered an exceptional opportunity to explore the potential of this technology to address the scientific prediction of global annual carbon uptake by land surface processes. At UMBC,we have collected and processed 20 months of global Level 2 light CO2 data as well as fluorescence data. In addition we have collected ARM data at 2sites in the US and Ameriflux data at more than 20 stations. J. Dorband has developed and implemented a multi-hidden layer Boltzmann Machine (BM) algorithm on the QAC. Employing the BM, we are calculating CO2 fluxes by training collocated OCO-2 level 2 CO2 data with ARM ground station tower data to infer to infer measured CO2 flux data. We generate CO2 fluxes with a regression analysis using these BM derived weights on the level 2 CO2 data for three Ameriflux sites distinct from the ARM stations. P. Gentine has negotiated for the access of K34 Ameriflux data in the Amazon and is applying a neural net to infer the CO2 fluxes. N. Talik validated the accuracy of the BM performance on the QAC against a restricted BM implementation on the IBM Softlayer Cloud with the Nvidia co-processors utilizing the same data sets. G. Nearing and K. Harrison have extended the GSFC LIS model with the NCAR Noah photosynthetic parameterization and have run a 10 year global prediction of the net ecosystem exchange. C. Pellisier is preparing a BM implementation of the Kalman filter data assimilation of CO2 fluxes. At UMBC, R. Prouty is conducting OSSE experiments with the LISNoah model on the IBM iDataPlex to simulate the impact of CO2 fluxes to improve the prediction of global annual carbon uptake. J. LeMoigne and D. Simpson have developed a neural net image registration system that will be used for MODIS ENVI and will be converted to a BM algorithm implementation on the QAC. The first integer adder has been implemented on the D-Wave 2X by A. Shehab that will perform HAAR wavelets for image compression of MODIS scenes. Finally, based on the next generations of QACs, we are preparing a 5-year performance road map on the scalability of the current QAC algorithms.

Science Data Processing↗