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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

QProR: An Efficient Framework for Quantity-of-Interest Based Progressive Retrieval with Guaranteed Error Control

Scientific applications generate an unprecedented volume of data, overwhelming the network and file systems’ bandwidth and posing challenges for efficient and scalable data retrieval and analysis. Progressive data compression offers a promising solution by enabling on-demand retrieval at reduced size. However, existing progressive methods either fail to bound the errors in essential quantities of interest (QoIs) derived from raw data or suffer from suboptimal retrieval efficiency. In this work, we propose QProR, an efficient QoI-based progressive framework that optimizes progressive retrieval for target QoIs. Our key contributions include: (1) a systematic framework that integrates error-controlled lossy compressors with bitplane encoding while decoupling the two processes for high flexibility and adaptability; (2) a novel weighted bitplane encoding method which incorperates QoI knowledge into data refactoring to enhance retrieval efficiency; (3) an optimized retrieval strategy that accounts for the varying impacts of different variables on multivariate QoIs; (4) comprehensive evaluations using six real-world datasets from multiple scientific applications and thorough comparisons against state of the arts. Experimental results demonstrate that QProR achieves up to 80.38% reduction in the retrieval size under the same requested QoI error tolerance, when compared with the best-performing existing methods. When transferring 384 GB of scientific data to remote sites, QProR delivers up to 1.68 × speedup in the end-to-end data transfer performance.

Li, Wenbo [University of Kentucky]↗
DOE OSTI2021

Machine‐learning‐based construction of barrier functions and models for safe model predictive control

Abstract In this paper, we propose a control Lyapunov‐barrier function‐based model predictive control method utilizing a feed‐forward neural network specified control barrier function (CBF) and a recurrent neural network (RNN) predictive model to stabilize nonlinear processes with input constraints, and to guarantee that safety requirements are met for all times. The nonlinear system is first modeled using RNN techniques, and a CBF is characterized by constructing a feed‐forward neural network (FNN) model with unique structures and properties. The FNN model for the CBF is trained based on data samples collected from safe and unsafe operating regions, and the resulting FNN model is verified to demonstrate that the safety properties of the CBF are satisfied. Given sufficiently small bounded modeling errors for both the FNN and the RNN models, the proposed control system is able to guarantee closed‐loop stability while preventing the closed‐loop states from entering unsafe regions in state‐space under sample‐and‐hold control action implementation. We provide the theoretical analysis for bounded unsafe sets in state‐space, and demonstrate the effectiveness of the proposed control strategy using a nonlinear chemical process example with a bounded unsafe region.

Chen, Scarlett↗
DOE OSTI2021

Distributionally Safe Path Planning: Wasserstein Safe RRT

In this paper, we propose a Wasserstein metric-based random path planning algorithm. Wasserstein Safe RRT (W-Safe RRT) provides finite-sample probabilistic guarantees on the safety of a returned path in an uncertain obstacle environment. Vehicle and obstacle states are modeled as distributions based upon state and model observations. Additionally, we define limits on distributional sampling error so the Wasserstein distance between a vehicle state distribution and obstacle distributions can be bounded. This enables the algorithm to return safe paths with a confidence bound through combining finite sampling error bounds with calculations of the Wasserstein distance between discrete distributions. W-Safe RRT is compared against a baseline minimum encompassing ball algorithm, which ensures balls that minimally encompass discrete state and obstacle distributions do not overlap. The improved performance is verified in a 3D environment using single, multi, and rotating non-convex obstacle cases, with and without forced obstacle error in adversarial directions, showing that W-Safe RRT can handle poorly modeled complex environments.

42 ENGINEERING↗
DOE OSTI2020

A cancellation problem in hybrid particle-in-cell schemes due to finite particle size

The quasi-neutral hybrid particle-in-cell algorithm with kinetic ions and fluid electrons is a popular model to study multi-scale problems in laboratory, space, and astrophysical plasmas. Here, it is shown that the different spatial discretizations of ions as finite-spatial-size particles and electrons as a grid-based fluid can lead to significant numerical wave dispersion errors in the long wavelength limit (kd i «1, where k is the wavenumber and di is the ion skin-depth). The problem occurs when high-order particle-grid interpolations, or grid-based smoothing, spreads the electric field experienced by the ions across multiple spatial cells and leads to inexact cancellation of electric field terms in the total (ion + electron) momentum equation. Practical requirements on the mesh spacing Δx/d i are suggested to bound these errors from above. The accuracy impact of not respecting these resolution constraints is shown for a non-linear shock problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Dynamical simulation via quantum machine learning with provable generalization

Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly investigated. Here we develop a framework for using QML methods to simulate quantum dynamics on near-term quantum hardware. We use generalization bounds, which bound the error a machine learning model makes on unseen data, to rigorously analyze the training data requirements of an algorithm within this framework. Our algorithm is thus resource efficient in terms of qubit and data requirements. Furthermore, our preliminary numerics for the XY model exhibit efficient scaling with problem size, and we simulate 20 times longer than Trotterization on IBMQ-Bogota. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Multilevel Conditional Disturbance Rejection Control for Satellite Attitude Tracking

Recently, the conditional disturbance rejection controller (CDRC) was proposed to improve control performance by leveraging disturbances that have beneficial effects on the system. However, it only considers disturbances acting on the state variable directly influenced by them. Although fast convergence of this state can be achieved with the CDRC, it may unintentionally affect the convergence of the output (i.e., the primary state). Here, in this article, a multilevel CDRC is proposed to enhance satellite attitude control performance by accounting for the effect of disturbances on both attitude (output) and angular velocity. The extended state observer is employed to estimate the lumped disturbance, including the modeling errors and external disturbances. Then, a backstepping-based controller with the multilevel disturbance rejection law (ML-DRL) is designed for attitude tracking. The ML-DRL is developed to improve the control performance by using a disturbance with a damping effect on both attitude and velocity. Faster convergence of attitude and velocity can be achieved by conditionally compensating for the disturbance. The stability of the proposed control method is analyzed by demonstrating that the errors are bounded as time tends to infinity. The attitude control performance of the proposed method is evaluated through numerical examples conducted using the MATLAB/Simulink Multibody tool.

Active disturbance rejection control (ADRC)↗
DOE OSTI2025

What to Support When You’re Compressing

Over the last nearly 20 years, lossy compression has become an essential aspect of HPC applications’ data pipelines, allowing them to overcome limitations in storage capacity and bandwidth and, in some cases, increase computational throughput and capacity. However, with the adoption of lossy compression comes the requirement to assess and control the impact lossy compression has on scientific outcomes. In this work, we take a major step forward in describing the state of practice and by characterizing workloads. We examine applications’ needs and compressors’ capabilities across 9 different supercomputing application domains. We present 24 takeaways that provide best practices for applications, operational impacts for facilities achieving compressed data, and gaps in application needs not addressed by production compressors that point towards opportunities for future compression research.

Error-Bounded Lossy Compression↗
DOE OSTI2022

Update on Covariance Data Testing Strategy at LANL [Slides]

LANL is working towards an ENDF/B-VIII.0-based Covariance Library, with several key goals and work processes outlined. This includes processing through NJOY’s ERRORR module, identifying and correcting mathematical and physical deficiencies, communicating across pipeline from evaluator to end user, understanding use cases and interpreting results, and releasing to customers. Their testing approach includes interaction, processing, checks (mathematical properties, constraints, and physical bounds), and error propagation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

High-precision quantum algorithms for partial differential equations

Quantum computers can produce a quantum encoding of the solution of a system of differential equations exponentially faster than a classical algorithm can produce an explicit description. However, while high-precision quantum algorithms for linear ordinary differential equations are well established, the best previous quantum algorithms for linear partial differential equations (PDEs) have complexity poly(1/ϵ), where ϵ is the error tolerance. By developing quantum algorithms based on adaptive-order finite difference methods and spectral methods, we improve the complexity of quantum algorithms for linear PDEs to be poly(d,log(1/ϵ)), where d is the spatial dimension. Our algorithms apply high-precision quantum linear system algorithms to systems whose condition numbers and approximation errors we bound. We develop a finite difference algorithm for the Poisson equation and a spectral algorithm for more general second-order elliptic equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Optimality of Gradient-MUSIC for Spectral Estimation

We introduce the Gradient-MUSIC algorithm for estimating the unknown frequencies and amplitudes of a nonharmonic signal from noisy time samples. While the classical MUSIC algorithm performs a computationally expensive search over a fine grid, Gradient-MUSIC is significantly more efficient and eliminates the need for discretization over a fine grid by using optimization techniques. It coarsely scans the 1D landscape to find initialization simultaneously for all frequencies followed by parallelizable local refinement via gradient descent. We also analyze its performance when the noise level is sufficiently small and the signal frequencies are separated by at least 8π/m, where π/m is the standard resolution of this problem. Even though the 1D landscape is nonconvex, we prove a global convergence result for Gradient-MUSIC: coarse scanning provably finds suitable initialization and gradient descent converges at a linear rate. In addition to convergence results, we also upper bound the error between the true signal frequencies and amplitudes with those found by Gradient-MUSIC. For example, if the noise has $\ell^\infty$ norm at most ϵ, then the frequencies and amplitudes are recovered up to error at most Cϵ/m and Cϵ respectively, which are minimax optimal in m and ϵ. Our theory can also handle stochastic noise with performance guarantees under nonstationary independent Gaussian noise. Our main approach is a comprehensive geometric analysis of the landscape, a perspective that has not been explored before.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory

Direct simulation of the von Neumann dynamics for a general (pure or mixed) quantum state can often be expensive. One prominent example is the real-time time-dependent density functional theory (rt-TDDFT), a widely used framework for the first principle description of many-electron dynamics in chemical and materials systems. Practical rt-TDDFT calculations often avoid the direct simulation of the von Neumann equation, and solve instead a set of Schrödinger equations, of which the dynamics is equivalent to that of the von Neumann equation. However, the time step size employed by the Schrödinger dynamics is often much smaller. Here, in order to improve the time step size and the overall efficiency of the simulation, we generalize a recent work of the parallel transport (PT) dynamics for simulating pure states [An, Lin, Multiscale Model. Simul. 18, 612, 2020] to general quantum states. The PT dynamics provides the optimal gauge choice, and can employ a time step size comparable to that of the von Neumann dynamics. Going beyond the linear and near adiabatic regime in previous studies, we find that the error of the PT dynamics can be bounded by certain commutators between Hamiltonians, density matrices, and their derived quantities. Such a commutator structure is not present in the Schrödinger dynamics. We demonstrate that the parallel transport-implicit midpoint (PT-IM) method is a suitable method for simulating the PT dynamics, especially when the spectral radius of the Hamiltonian is large. The commutator structure of the error bound, and numerical results for model rt-TDDFT calculations in both linear and nonlinear regimes, confirm the advantage of the PT dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Optimal sensing on an asymmetric exceptional surface

We study the connection between exceptional points (EPs) and optimal parameter estimation, in a simple system consisting of two counterpropagating traveling wave modes in a microring resonator. The unknown parameter to be estimated is the strength of a perturbing cross-coupling between the two modes. Partially reflecting the output of one mode into the other creates a non-Hermitian Hamiltonian that exhibits a family of EPs, creating an exceptional surface (ES). We use a fully quantum treatment of field inputs and noise sources to obtain a quantitative bound on the estimation error by calculating the quantum Fisher information (QFI) in the output fields, whose inverse gives the Cramér-Rao lower bound on the mean-squared error of any unbiased estimator. We determine the bounds for two input states, namely, a semiclassical coherent state and a highly nonclassical NOON state. We find that the QFI is enhanced in the presence of an EP for both of these input states and that both states can saturate the Cramér-Rao bound. We then identify idealized yet experimentally feasible measurements that achieve the minimum bound for these two input states. We also investigate how the QFI changes for parameter values that do not lie on the ES, finding that these can have a larger QFI, suggesting alternative routes to optimize the parameter estimation for this problem.

Exceptional points↗
DOE OSTI2022

Preconditioned least‐squares Petrov–Galerkin reduced order models

Abstract In this article, we introduce a methodology for improving the accuracy and efficiency of reduced order models (ROMs) constructed using the least‐squares Petrov–Galerkin (LSPG) projection method through the introduction of preconditioning. Unlike prior related work, which focuses on preconditioning the linear systems arising within the ROM numerical solution procedure to improve linear solver performance, our approach leverages a preconditioning matrix directly within the minimization problem underlying the LSPG formulation. Applying preconditioning in this way has the potential to improve ROM accuracy for several reasons. First, preconditioning the LSPG formulation changes the norm defining the residual minimization, which can improve the residual‐based stability constant bounding the ROM solution's error. The incorporation of a preconditioner into the LSPG formulation can have the additional effect of scaling the components of the residual being minimized to make them roughly of the same magnitude, which can be beneficial when applying the LSPG method to problems with disparate scales (e.g., dimensional equations, multi‐physics problems). Importantly, we demonstrate that an “ideal preconditioned” LSPG ROM (a ROM in which the preconditioner is the inverse of the Jacobian of its corresponding full order model) emulates projection of the full order model solution increment onto the reduced basis. This quantity defines a lower bound on the error of a ROM solution for a given reduced basis. By designing preconditioners that approximate the Jacobian inverse—as is common in designing preconditioners for solving linear systems—it is possible to obtain a ROM whose error approaches this lower bound. The proposed approach is evaluated on several mechanical and thermo‐mechanical problems implemented within the Albany HPC code and run in the predictive regime, with prediction across material parameter space. We demonstrate numerically that the introduction of simple Jacobi, Gauss‐Seidel, and ILU preconditioners into the proper orthogonal decomposition/LSPG formulation reduces significantly the ROM solution error, the reduced Jacobian condition number, the number of nonlinear iterations required to reach convergence, and the wall time (thereby improving efficiency). Moreover, our numerical results reveal that the introduction of preconditioning can deliver a robust and accurate solution for test cases in which the unpreconditioned LSPG method fails to converge.

Lindsay, Payton↗
DOE OSTI2024

Group-theoretic error mitigation enabled by classical shadows and symmetries

Abstract Estimating expectation values is a key subroutine in quantum algorithms. Near-term implementations face two major challenges: a limited number of samples required to learn a large collection of observables, and the accumulation of errors in devices without quantum error correction. To address these challenges simultaneously, we develop a quantum error-mitigation strategy called symmetry-adjusted classical shadows , by adjusting classical-shadow tomography according to how symmetries are corrupted by device errors. As a concrete example, we highlight global U(1) symmetry, which manifests in fermions as particle number and in spins as total magnetization, and illustrate their group-theoretic unification with respective classical-shadow protocols. We establish rigorous sampling bounds under readout errors obeying minimal assumptions, and perform numerical experiments with a more comprehensive model of gate-level errors derived from existing quantum processors. Our results reveal symmetry-adjusted classical shadows as a low-cost strategy to mitigate errors from noisy quantum experiments in the ubiquitous presence of symmetry.

Zhao, Andrew (ORCID:0000000202990277)↗
DOE OSTI2023

Quadratic pseudospectrum for identifying localized states

Here we examine the utility of the quadratic pseudospectrum for understanding and detecting states that are somewhat localized in position and energy, in particular, in the context of condensed matter physics. Specifically, the quadratic pseudospectrum represents a method for approaching systems with incompatible observables {A j |1 ≤ j ≤ d} as it minimizes collectively the errors $\parallel$A j v - λ j v$\parallel$ while defining a joint approximate spectrum of incompatible observables. Moreover, we derive an important estimate relating the Clifford and quadratic pseudospectra. Finally, we prove that the quadratic pseudospectrum is local and derive the bounds on the errors that are incurred by truncating the system in the vicinity of where the pseudospectrum is being calculated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A Real-Time Optimization with Warm-Start of Multiperiod AC Optimal Power Flows

We present a real-time optimization strategy based on warm-start for solving a moving horizon of multi period AC optimal power flow (ACOPF) problems. In each horizon, ACOPFs are temporally interlinked via generator ramp constraints, and we assume that each horizon needs to be solved every few seconds or minutes. We introduce two approximate tracking schemes that closely follow a solution path consisting of strongly regular points. We present theoretical results bounding the tracking error by the square of the parameter changes between time periods. Experimental results for networks of sizes up to 9K buses show a fast computation time while maintaining a good solution quality, thus making our approach well suited for real-time circumstances.

moving horizon↗
DOE OSTI2021

A mathematical framework for ejecta cloud dynamics with application to source models and piezoelectric mass measurements

We present a mathematical framework for describing the dynamical evolution of an ejecta cloud generated by a generic ejecta source model. We consider a piezoelectric sensor fielded in the path of an ejecta cloud, for experimental configurations in which the ejecta are created at a singly shocked planar surface and fly ballistically through vacuum to the stationary sensor. To do so, we introduce the concept of a time- and velocity-dependent ejecta “areal mass function.” We derive expressions for the analytic (“true”) accumulated ejecta areal mass at the sensor and the measured (“inferred”) value obtained via the standard method for analyzing piezoelectric voltages. In this way, we derive an exact expression and upper bound for the error imposed upon a piezoelectric ejecta mass measurement (in a perfect system) by the assumption of instantaneous creation, which is commonly required for momentum diagnostic analyses. This error term is zero for truly instantaneous source models; otherwise, the standard piezoelectric analysis is guaranteed to overestimate the true mass. When combined with a piezoelectric dataset, this framework provides a unique solution for the ejecta particle velocity distribution, subject to the assumptions inherent in the data analysis. The framework also leads to strong boundary conditions that any ejecta source model must satisfy in order to be consistent with apparently global properties of piezoelectric measurements from a wide range of experiments. We demonstrate this methodology by applying it to the Richtmyer–Meshkov instability+self-similar velocity distribution ejecta source model currently under development at Los Alamos National Laboratory.

97 MATHEMATICS AND COMPUTING↗