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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Weak Form Scientific Machine Learning: Test Function Construction for System Identification

Weak form Scientific Machine Learning (WSciML) is a recently developed framework for data-driven modeling and scientific discovery. It leverages the weak form of equation error residuals to provide enhanced noise robustness in system identification via convolving model equations with test functions, reformulating the problem to avoid direct differentiation of data. The performance, however, relies on wisely choosing a set of compactly supported test functions. In this work, we mathematically motivate a novel data-driven method for constructing Single-scale-Local reference functions for creating the set of test functions. Our approach numerically approximates the integration error introduced by the quadrature and identifies the support size for which the error is minimal, without requiring access to the model parameter values. Through numerical experiments across various models, noise levels, and temporal resolutions, we demonstrate that the selected supports consistently align with regions of minimal parameter estimation error. We also compare the proposed method against the strategy for constructing Multi-scale-Global (and orthogonal) test functions introduced in our prior work, demonstrating the improved computational efficiency.

FOS: Computer and information sciences↗
NASA NTRS1999

A Robust Locally Preconditioned Semi-Coarsening Multigrid Algorithm for the 2-D Navier-Stokes Equations

The goal of this thesis is to develop an efficient and robust locally preconditioned semi-coarsening multigrid algorithm for the two-dimensional Navier-Stokes equations. This thesis examines the performance of the multigrid algorithm with local preconditioning for an upwind-discretization of the Navier-Stokes equations. A block Jacobi iterative scheme is used because of its high frequency error mode damping ability. At low Mach numbers, the performance of a flux preconditioner is investigated. The flux preconditioner utilizes a new limiting technique based on local information that was developed by Siu. Full-coarsening and-semi-coarsening are examined as well as the multigrid V-cycle and full multigrid. The numerical tests were performed on a NACA 0012 airfoil at a range of Mach numbers. The tests show that semi-coarsening with flux preconditioning is the most efficient and robust combination of coarsening strategy, and iterative scheme - especially at low Mach numbers.

Cain, Michael D.↗
NASA NTRS1985

Locations and time histories of five 1979 gamma-ray bursts

The locations and time histories of five gamma-ray bursts that occurred between 1979 March 7 and March 31 were studied. The error box for GB 790325 has a typical dimension of about 1.5 arcmin. The other localizations, while not precise enough for thorough optical examination, contribute to distribution studies and allow radio and X-ray observations, catalog searches, and other archival work. A search through selected catalogs did reveal one object, the star FY Aql (cataloged as a Mira-type variable but probably a dwarf nova) inside one of the gamma-ray burst boxes. Given the parameters of this particular search, the probability of at least one chance association is 0.03. Both recent and archival optical examinations of some of the error boxes were carried out, and no indications of any actual physical associations were seen. One event, GB 790331, had an interesting spectral behavior, in that the leading edges of the two main peaks within the burst had harder spectra than the remainder of the event.

Laros, J. G.↗
DOE OSTI2023

Cost-constrained adaptive simulations of transient spray combustion in a gas turbine combustor

Predictive high-fidelity simulations of turbulent spray combustion must capture the combined effects of complex chemistry, multiphase evaporating flow and spray-flame interactions to achieve physical accuracy. Finite-rate chemistry (FRC) combined with a realistic chemical mechanism is a combustion model well-suited for this purpose, but has a high computational cost due to the large number and stiffness of transported chemical species. In contrast, flamelet-based models achieve lower cost by transporting a small number of quantities of reduced stiffness, but assumptions regarding local flame topology, boundary conditions and inter-phase coupling limit their physical accuracy. Recently, the Pareto-efficient combustion (PEC) framework was developed to dynamically assign combustion models based on local cost and accuracy metrics in gas-phase reacting flows. In this work, we extend this PEC framework to spray combustion through the rigorous analysis of the multiphase coupling terms in the governing equations. The derivation shows that spray evaporation causes errors in the prediction of species mass fractions for flamelet-based models due to the sensitivity of the local thermo-chemical state to changes in composition caused by fuel vaporization across combustion regimes present in practical spray combustion devices. Sub-model assignment is formulated as a multiple-choice knapsack problem, where computational cost is directly controlled through the fraction of the domain assigned to the FRC sub-model. The extended PEC formulation is applied to the simulation of a realistic rich-quench-lean gas turbine combustor at steady-state conditions, as well as transient operation resulting in lean blow-out (LBO). Analysis of transient simulations during LBO demonstrates the extended PEC formulation’s capacity to dynamically adapt to changing conditions within the combustor. Transient combustor dynamics are shown to approach convergence with limited increases in computational cost, while retaining substantial computational cost reduction compared to monolithic FRC simulations. Through PEC simulations with increasing fractions of the domain assigned to FRC, monolithic flamelet simulations are shown to over-predict flame stability during LBO. Finally, the extended PEC formulation is thus shown to overcome deficiencies of monolithic models by controlling modeling error for multiphase combustion modeling.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS2003

A Wavelet based Suboptimal Kalman Filter for Assimilation of Stratospheric Chemical Tracer Observations

A suboptimal Kalman filter system which evolves error covariances in terms of a truncated set of wavelet coefficients has been developed for the assimilation of chemical tracer observations of CH4. This scheme projects the discretized covariance propagation equations and covariance matrix onto an orthogonal set of compactly supported wavelets. Wavelet representation is localized in both location and scale, which allows for efficient representation of the inherently anisotropic structure of the error covariances. The truncation is carried out in such a way that the resolution of the error covariance is reduced only in the zonal direction, where gradients are smaller. Assimilation experiments which last 24 days, and used different degrees of truncation were carried out. These reduced the covariance size by 90, 97 and 99 % and the computational cost of covariance propagation by 80, 93 and 96 % respectively. The difference in both error covariance and the tracer field between the truncated and full systems over this period were found to be not growing in the first case, and growing relatively slowly in the later two cases. The largest errors in the tracer fields were found to occur in regions of largest zonal gradients in the constituent field. This results indicate that propagation of error covariances for a global two-dimensional data assimilation system are currently feasible. Recommendations for further reduction in computational cost are made with the goal of extending this technique to three-dimensional global assimilation systems.

Tangborn, Andrew↗
NASA NTRSDate not supplied

Monocular Horizon Navigation

The Artemis program advances towards operations on the lunar surface, where precise surface localization is a driving need for safety and science. Using the observable horizon as an image landmark allows for estimating the photographer’s position. This work analyzes the application of Perspective-n-Point (PnP) algorithms to this lunar localization problem. Batch simulations using lunar topography display the accuracy and drawbacks of these methods. Monte Carlo techniques show the pipeline’s solutions as measurements provided to a navigation filter. When filtered, these solutions have position errors of 50 meters or better, which is similar to or better than the performance of other methods of surface localization.

optical navigation↗
DOE OSTI2022

Experimental discovery of structure–property relationships in ferroelectric materials via active learning

Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of these functionalities have been discovered and quantified via local scanning probe microscopy methods. However, the search has until now been based on either trial and error, or using auxiliary information such as the topography or domain wall structure to identify potential objects of interest on the basis of the intuition of operator or pre-existing hypotheses, with subsequent manual exploration. Here we report the development and implementation of a machine learning framework that actively discovers relationships between local domain structure and polarization-switching characteristics in ferroelectric materials encoded in the hysteresis loop. The hysteresis loops and their scalar descriptors such as nucleation bias, coercive bias and the hysteresis loop area (or more complex functionals of hysteresis loop shape) and corresponding uncertainties are used to guide the discovery of these relationships via automated piezoresponse force microscopy and spectroscopy experiments. As such, this approach combines the power of machine learning methods to learn the correlative relationships between high-dimensional data, as well as human-based physics insights encoded into the acquisition function. For ferroelectric materials, this automated workflow demonstrates that the discovery path and sampling points of on- and off-field hysteresis loops are largely different, indicating that on- and off-field hysteresis loops are dominated by different mechanisms. Here, the proposed approach is universal and can be applied to a broad range of modern imaging and spectroscopy methods ranging from other scanning probe microscopy modalities to electron microscopy and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu + , Zn + , Zn 2+ , and Mn + in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew–Zunger self-interaction correction (PZ-SIC) in the Fermi–Löwdin Orbital (FLO) SIC framework. In the case of FLO-PBE, typical errors are reduced to less than 0.1 eV. Furthermore, analysis of the results using DFT energies evaluated on self-interaction-corrected densities [DFT(@FLO)] indicates that the density-driven contributions to the FLO-DFT adsorption energy corrections are roughly the same size in DFT = LSDA and PBE, but the total corrections due to removing self-interaction are larger in LSDA.

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

PROTEUS: Machine Learning Driven Resilience for Extreme-scale Systems

The objective of this project is to design, develop, and evaluate scalable software to enhance resilience, data checkpointing, program restart, and analysis. The proposed tasks are to 1) develop scalable machine learning techniques to learn temporal change patterns in a scalable and in-situ manner, and to minimize data movement and maximize learning locally closest to data; 2) design a concise data representation and indexing mechanism to capture the distribution of changes in data that can guarantee point-wise user-defined tolerable errors while reducing the data storage requirements by an order of magnitude or more; 3) develop data reduction techniques as library modules; 4) exploit local SSD for minimizing data movement in storage hierarchy; 5) develop anomaly detection algorithms that can predict corruptions based on learning of emerging patterns; 6) develop software libraries to be incorporated within widely used data formats and APIs; and 7) evaluate the proposed software using DOE scientific applications. The outcomes of the proposed work are to satisfy many synergistic data reduction and resilience requirements for large-scale data intensive applications executed on extreme-scale computing systems. The developed mechanism for error-bound data approximation is directly applicable to existing scientific applications. Through machine learning from historical events and change distribution, this work will enable anomaly detection for DOE computer facility.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Quantitative and three-dimensional assessment of holdup material

Nuclear material deposited in equipment, transfer lines, and ventilation systems of a processing facility is usually referred to as holdup. Operators need to know the location and amount of holdup in their facility for radiation safety and material accountability. In this work, we propose to use an array of detectors co-axial to the inspected pipe to measure the holdup material. This method is implementable into an automated system capable of crawling on surfaces and pipes of various curvatures, which would enable faster, easier, and more accurate holdup safeguards measurements. We first demonstrated that the current holdup assay procedure could lead to a non-negligible bias in the estimate of special nuclear material mass, due to the simplified assumption of deposited geometry introduced by the Generalized Geometry Holdup (GGH) model. The new approach consists of imaging the inner holdup material by characterizing the detector array’s response and unfolding it from the measured light output. Our experimental proof of principle consists of three NaI(Tl) detectors surrounding an aluminum pipe containing two cesium-137 ( 137 Cs) sources. We derived the source distribution inside the pipe by first calculating the detector response matrix using a method adaptive to the surface geometry of the object containing the measured holdup material. Creating a matrix of the detector array’s measured counts, we then proceed to solve an inverse problem, resulting in an accurately located source position and activity distribution within the response matrix’s spatial resolution. Furthermore, we then developed a simulated model of the envisioned experimental setup, which accurately described both the activity and position of the source in 2D. Finally, we extended our model onto a discretized three-dimensional model of the system, encompassing 36 detectors. The model was simulated to measure the source distribution and activity of multiple sources in pipes of varied geometries, which could then be conveniently translated to a real-time holdup measurement protocol. For the 3D simulation of four different source geometries, the model accurately localized the source position in 3D, while the activity retained a maximum relative error of ±5.32%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Density Matrix Implementation of the Fermi–Löwdin Orbital Self-Interaction Correction Method

The Fermi–Löwdin orbital self-interaction correction (FLOSIC) method effectively provides a transformation from canonical orbitals to localized Fermi–Löwdin orbitals which are used to remove the self-interaction error in the Perdew–Zunger (PZ) framework. This transformation is solely determined by a set of points in space, called Fermi–Löwdin descriptors (FODs), and the occupied canonical orbitals or the density matrix. In this work, we provide a detailed workflow for the implementation of the FLOSIC method for removal of self-interaction error in DFT calculations in an orbital-by-orbital basis that takes advantage of the unitary invariant nature of the FLOSIC method. In this way, it is possible to cast the self-consistent energy minimization at fixed FODs in the same manner than standard Kohn–Sham with one additional term in the Kohn–Sham Hamiltonian that introduces the PZ self-interaction correction. Each energy minimization iteration is divided in two substeps, one for the density matrix and one for the FODs. Expressions for the effective Kohn–Sham matrix and FOD gradients are provided such that its implementation is suitable for most electronic structure codes. Here, we analyze the convergence characteristics of the algorithm and present applications for the evaluation of NMR shielding constants and real-time time-dependent DFT simulations based on the Liouville–von Neumann equation to calculate excitation energies.

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

Computing x-ray absorption spectra from linear-response particles atop optimized holes

State specific orbital optimized density functional theory (OO-DFT) methods, such as restricted open-shell Kohn–Sham (ROKS), can attain semiquantitative accuracy for predicting x-ray absorption spectra of closed-shell molecules. OO-DFT methods, however, require that each state be individually optimized. In this Communication, we present an approach to generate an approximate core-excited state density for use with the ROKS energy ansatz, which is capable of giving reasonable accuracy without requiring state-specific optimization. Herein, this is achieved by fully optimizing the core-hole through the core-ionized state, followed by the use of electron-addition configuration interaction singles to obtain the particle level. This hybrid approach can be viewed as a DFT generalization of the static-exchange (STEX) method and can attain ~0.6 eV rms error for the K-edges of C–F through the use of local functionals, such as PBE and OLYP. This ROKS(STEX) approach can also be used to identify important transitions for full OO ROKS treatment and can thus help reduce the computational cost of obtaining OO-DFT quality spectra. ROKS(STEX), therefore, appears to be a useful technique for the efficient prediction of x-ray absorption spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bond length alternation of π -conjugated polymers predicted by the Fermi–Löwdin orbital self-interaction correction method

π-conjugated polymers have been used in a wide range of practical applications, partly due to their unique properties that originate in the delocalization of electrons through the polymer backbone. The level of delocalization can be characterized by the induced bond length alternation (BLA), with shorter BLA connected with strong delocalization and vice versa. The accurate description of this structural parameter can be considered a benchmark for testing the capability of different electronic structure methods for self-interaction error (SIE) removal and electron correlation inclusion. Density functional theory (DFT), in its local or semi-local flavors, suffers from SIE and, thus, underestimates the BLA compared to self-interaction-free methods. In this work, we utilize the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method for one-electron self-interaction removal to characterize the BLA of five oligomers with increasing length extrapolated to the polymeric limit. We compare the self-interaction-free BLA to several DFT approximations, Møller–Plesset second-order perturbation theory (MP2), and the BLA obtained with the domain based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] approximation. Our findings show that FLOSIC corrects for the small BLA given by (semi-)local DFT approximations, but it tends to overcorrect with respect to CAM-B3LYP, MP2, and DLPNO-CCSD(T).

Chemistry↗
DOE OSTI2024

Procrustean entanglement concentration in quantum-classical networking

The success of a future quantum internet will rest in part on the ability of quantum and classical signals to coexist in the same optical fiber infrastructure, a challenging endeavor given the orders of magnitude differences in flux of single-photon-level quantum fields and bright classical traffic. Here, we theoretically describe and experimentally implement Procrustean entanglement concentration for polarization-entangled states contaminated with classical light, showing significant mitigation of crosstalk noise in dense wavelength-division multiplexing. Our approach leverages a pair of polarization-dependent loss emulators to attenuate highly polarized crosstalk that results from imperfect isolation of conventional signals copropagating on shared fiber links. We demonstrate our technique both on the tabletop and over a deployed quantum local area network, finding a substantial improvement of two-qubit entangled state fidelity from approximately 75% to over 92%. This local filtering technique could be used as a preliminary step to reduce asymmetric errors, potentially improving the overall efficiency when combined with more complex error-mitigation techniques in future quantum repeater networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Local models for scatter estimation and descattering in polyenergetic X-ray tomography

We propose a new modeling approach for scatter estimation and descattering in polyenergetic X-ray computed tomography (CT) based on fitting models to local neighborhoods of a training set. X-ray CT is widely used in medical and industrial applications. X-ray scatter, if not accounted for during reconstruction, creates a loss of contrast in CT reconstructions and introduces severe artifacts including cupping, shading, and streaks. Even when these qualitative artifacts are not apparent, scatter can pose a major obstacle in obtaining quantitatively accurate reconstructions. Our approach to estimating scatter is, first, to generate a training set of 2D radiographs with and without scatter using particle transport simulation software. To estimate scatter for a new radiograph, we adaptively fit a scatter model to a small subset of the training data containing the radiographs most similar to it. We compared local and global (fit on full data sets) versions of several X-ray scatter models, including two from the recent literature, as well as a recent deep learning-based scatter model, in the context of descattering and quantitative density reconstruction of simulated, spherically symmetrical, single-material objects comprising shells of various densities. Our results show that, when applied locally, even simple models provide state-of-the-art descattering, reducing the error in density reconstruction due to scatter by more than half.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Studies of the Imperfection in Crab Crossing Scheme for Electron-Ion Collider

Crab crossing scheme is the essential scheme that accommodates large crossing angle without loss of luminosity in the design of Electron-Ion collider (EIC). The ideal optics and phase advances of the crab cavity pair are set to create a local crabbing bump in the interaction region (IR). However, there are always small errors in the actual lattice of IR. In this article, we will present the simulation and analytical studies on the imperfections in the crab crossing scheme in the EIC design. The tolerance of the imperfection and the possible remedies can be concluded from these studies.

Hao, Y.↗
NASA NTRS1977

Design, fabrication and expected performance of the HEAO-B X ray telescope

The X-ray telescope of the second High Energy Astronomy Observatory (HEAO-B) is described. The design consists of four concentric paraboloid/hyperboloid pairs. Focal length is 3.44 meters, paraboloid diameters vary from 580-336 mm, grazing angles vary from 70 to 40 arcmin for paraxial rays, segment lengths are 511 mm. The reflecting surfaces are nickel-coated fused quartz and the resolution is limited by assembly errors (for small field angles) and design aberrations (for large field angles). The local slope, roundness, and surface roughness are identified as the primary optical tolerances connected with the individual elements.

Van Speybroeck, L. P.↗