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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
NASA NTRS1989

Promoted combustion of nine structural metals in high-pressure gaseous oxygen - A comparison of ranking methods

The 316, 321, 440C, and 17-4 PH stainless steels, as well as Inconel 600, Inconel 718, Waspaloy, Monel 400, and Al 2219, have been evaluated for relative nonflammability in a high-pressure oxygen environment with a view to the comparative advantages of four different flammability-ranking methods. The effects of changes in test pressure, sample diameter, promoter type, and sample configuration on ranking method results are evaluated; ranking methods employing velocity as the primary ranking criterion are limited by diameter effects, while those which use extinguishing pressure are nonselective for metals with similar flammabilities.

Steinberg, Theodore A.↗
DOE OSTI2025

A review of low-rank methods for time-dependent kinetic simulations

Time-dependent kinetic models are ubiquitous in computational science and engineering. The underlying integro-differential equations in these models are high-dimensional, comprised of a six–dimensional phase space, making simulations of such phenomena extremely expensive. In this article we demonstrate that in many situations, the solution to kinetics problems lives on a low dimensional manifold that can be described by a low-rank matrix or tensor approximation. We then review the recent development of so-called low-rank methods that evolve the solution on this manifold. The two classes of methods we review are the dynamical low-rank (DLR) method, which derives differential equations for the low-rank factors, and a Step-and-Truncate (SAT) approach, which projects the solution onto the low-rank representation after each time step. Thorough discussions of time integrators, tensor decompositions, and method properties such as structure preservation and computational efficiency are included. We further show examples of low-rank methods as applied to particle transport and plasma dynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Evaluation of the Los Alamos Nuclear Material Packaging Risk Ranking Method

Repackaging nuclear material into robust containers to protect workers and the public has been ongoing at LANL and around the DOE complex for nearly two decades. The number of containers at LANL is around 5,000; limited resources for repackaging material has led to extended repackaging campaigns and the need to prioritize repackaging. Various methodologies have been used to prioritize the repackaging efforts and to demonstrate progress in risk reduction over time (e.g., Boerigter, 1997). The 2000-1 DNFSB recommendation recognized the limited DOE resources for repackaging, and acknowledged the need to “prioritize and schedule tasks to be undertaken with available funds according to consideration of risks.” Later, in DNFSB recommendation 2005-1, in addition to recommending that DOE develop a packaging standard, the Board recommended that “Characterization information should also be used to develop a surveillance program prioritized according to expected material and container risk (including, for example, material type, material form, and the age and type of container).” In response to requests and recommendations from the DOE and DNSFB to prioritize according to worker risk, a risk ranking method based on the potential consequence of dropping a container from 3 meters was developed in 2007 (Smith, 2007) and updated in 2014 (Hoffman, 2014). Various LANL implementation plans for repackaging were developed over the years using this methodology (Stone, 2014). Currently, this method is utilized in conjunction with an algorithm to mitigate programmatic risk to prioritize container repackaging and material processing (Prochnow, 2015). The purpose of this study is to document how the current risk ranking method works, how it is used and potential limitations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Asymptotic-preserving dynamical low-rank method for the stiff nonlinear Boltzmann equation

In kinetic theory, numerically solving the full Boltzmann equation is extremely expensive. This is because the Boltzmann collision operator involves a high-dimensional, nonlinear integral that must be evaluated at each spatial grid point and every time step. The challenge becomes even more pronounced in the fluid (strong collisionality) regime, where the collision operator exhibits strong stiffness, causing explicit time integrators to impose severe stability restrictions. In this paper, we propose addressing this problem through a dynamical low-rank (DLR) approximation. The resulting algorithm requires evaluating the Boltzmann collision operator only r 2 times, where r, the rank of the approximation, is much smaller than the number of spatial grid points. We propose a novel DLR integrator, called the XL integrator, which reduces the number of steps compared to the available alternatives (such as the projector splitting or basis update & Galerkin (BUG) integrator). For a class of problems including the Boltzmann collision operator which enjoys a separation property between physical and velocity space, we further propose a specialized version of the XL integrator, called the sXL integrator. This version requires solving only one differential equation to update the low-rank factors. Furthermore, the proposed low-rank schemes are asymptotic-preserving, meaning they can capture the asymptotic fluid limit in the case of strong collisionality. Our numerical experiments demonstrate the efficiency and accuracy of the proposed methods across a wide range of regimes, from non-stiff (kinetic) to stiff (fluid).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A Local Macroscopic Conservative (LoMaC) Low Rank Tensor Method for the Vlasov Dynamics

Abstract In this paper, we propose a novel Local Macroscopic Conservative (LoMaC) low rank tensor method for simulating the Vlasov-Poisson (VP) system. The LoMaC property refers to the exact local conservation of macroscopic mass, momentum and energy at the discrete level. This is a follow-up work of our previous development of a conservative low rank tensor approach for Vlasov dynamics ( arXiv:2201.10397 ). In that work, we applied a low rank tensor method with a conservative singular value decomposition to the high dimensional VP system to mitigate the curse of dimensionality, while maintaining the local conservation of mass and momentum. However, energy conservation is not guaranteed, which is a critical property to avoid unphysical plasma self-heating or cooling. The new ingredient in the LoMaC low rank tensor algorithm is that we simultaneously evolve the macroscopic conservation laws of mass, momentum and energy using a flux-difference form with kinetic flux vector splitting; then the LoMaC property is realized by projecting the low rank kinetic solution onto a subspace that shares the same macroscopic observables by a conservative orthogonal projection. The algorithm is extended to the high dimensional problems by hierarchical Tuck decomposition of solution tensors and a corresponding conservative projection algorithm. Extensive numerical tests on the VP system are showcased for the algorithm’s efficacy.

Guo, Wei↗
NASA NTRS1990

Efficient Implementation of Minimal Polynomial and Reduced Rank Extrapolation Methods

The minimal polynomial extrapolation (MPE) and reduced rank extrapolation (RRE) are two effective techniques that have been used in accelerating the convergence of vector sequences, such as those that are obtained from iterative solution of linear and nonlinear systems of equation. Their definitions involve some linear least squares problems, and this causes difficulties in their numerical implementation. Timewise efficient and numerically stable implementations for MPE and RRE are developed. A computer program written in FORTRAN 77 is also appended and applied to some model problems.

Sidi, Avram↗
DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

HDSense: An efficient method for ranking observable sensitivity

Identifying which observables most effectively constrain model parameters can be computationally prohibitive when considering full likelihoods of many correlated observables. This is especially important for, e.g., hadronization models, where high precision is required to interpret the results of collider experiments. We introduce the High-Dimensional Sensitivity (HDSense) score, a computationally efficient metric for ranking observable sets using only one-dimensional histograms. Derived by profiling over unknown correlations in the Fisher information framework, the score balances total information content against redundancy between observables. We apply HDSense to rank a set observables in terms of their constraining power with respect to five parameters of the Lund string model of hadronization implemented in Pythia using simulated leptonic collider events at the $Z$ pole. Validation against machine-learning--based full-likelihood approximations demonstrates that HDSense successfully identifies near-optimal observable subsets. The framework naturally handles data from multiple experiments with different acceptances and incorporates detector effects. While demonstrated on hadronization models, the methodology applies broadly to generic parameter estimation problems where correlations are unknown or difficult to model.

Assi, Benoît [Cincinnati U.] (ORCID:00000003092433↗
NASA NTRS1977

Ultrasonic measurement of fracture toughness

Inexpensive nondestructive method ranks materials by crack toughness. Method can reduce expenses involved in conventional mechanical destructive testing and can be inspection tool in determining local variations of materials in fracture-prone components.

Vary, A.↗
DOE OSTI2025

Compressing Vision Transformers in Geospatial Transfer Learning with Manifold-Constrained Optimization

Deploying geospatial foundation models on resource-constrained edge devices demands compact architectures that maintain high downstream performance. However, their large parameter counts and the accuracy loss often induced by compression limit practical adoption.In this work, we leverage manifold-constrained optimization framework DLRT to compress large vision transformer–based geospatial foundation models during transfer learning. By enforcing structured low-dimensional parameterizations aligned with downstream objectives, this approach achieves strong compression while preserving task-specific accuracy. We show that the method outperforms of-the-shelf low-rank methods as LoRA. Experiments on diverse geospatial benchmarks confirm substantial parameter reduction with minimal accuracy loss, enabling high-performing, on-device geospatial models.

Snyder, Thomas [Yale University]↗
DOE OSTI2025

Evaluation of data driven low-rank matrix factorization for accelerated solutions of the Vlasov equation

Low-rank methods have shown success in accelerating simulations of a collisionless plasma described by the Vlasov equation, but still rely on computationally costly linear algebra every time step. We propose a data-driven factorization method using artificial neural networks, specifically with convolutional layer architecture, that trains on existing simulation data. At inference time, the model outputs a low-rank decomposition of the distribution field of the charged particles, and we demonstrate that this step is faster than the standard linear algebra technique. Numerical experiments show that the method achieves comparable reconstruction accuracy for interpolation tasks, generalizing to unseen test data in a manner beyond just memorizing training data; patterns in factorization also inherently followed the same numerical trend as those within algebraic methods (e.g., truncated singular-value decomposition). However, when training on the first 70% of a time-series data and testing on the remaining 30%, the method fails to meaningfully extrapolate. Despite this limiting result, the technique may have benefits for simulations in a statistical steady-state or otherwise showing temporal stability. These results suggest that while the model offers a computationally efficient alternative for datasets with temporal stability, its current formulation is best suited for interpolation rather than for predicting future states in time-evolving systems. This study thus lays the groundwork for further refinement of neural network-based approaches to low-rank matrix factorization in high-dimensional plasma simulations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1978

Fire testing in the Boeing 707 cabin section

The goal of a FIREMEN funded contract is the definition of a laboratory test method ranking airplane interior materials by probable performance in post-crash and in-flight fires. A major task is the relation of laboratory results to full scale data. A large test facility for testing materials to the thermal threat of fuel fed and interior fires was developed with quartz lamps and a propane burner in a twenty foot fuselage section. A method was developed to analyze full scale data for the apparent heat, smoke and toxicant release rates of the material tested.

Tustin, E. A.↗
NASA NTRS1972

Davidon-Broyden rank-one minimization methods in Hilbert space with application to optimal control problems

The Davidon-Broyden class of rank one, quasi-Newton minimization methods is extended from Euclidean spaces to infinite-dimensional, real Hilbert spaces. For several techniques of choosing the step size, conditions are found which assure convergence of the associated iterates to the location of the minimum of a positive definite quadratic functional. For those techniques, convergence is achieved without the problem of the computation of a one-dimensional minimum at each iteration. The application of this class of minimization methods for the direct computation of the solution of an optimal control problem is outlined. The performance of various members of the class are compared by solving a sample optimal control problem. Finally, the sample problem is solved by other known gradient methods, and the results are compared with those obtained with the rank one quasi-Newton methods.

Straeter, T. A.↗
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.↗