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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Exact block encoding of imaginary time evolution with universal quantum neural networks

We develop a constructive approach to generate quantum neural networks capable of representing the exact thermal states of all many-body qubit Hamiltonians. The Trotter expansion of the imaginary time propagator is implemented through an exact block encoding by means of a unitary, restricted Boltzmann machine architecture. Marginalization over the hidden-layer neurons (auxiliary qubits) creates the nonunitary action on the visible layer. Then, we introduce a unitary deep Boltzmann machine architecture in which the hidden-layer qubits are allowed to couple laterally to other hidden qubits. We prove that this wave-function is closed under the action of the imaginary time propagator and, more generally, can represent the action of a universal set of quantum gate operations. We provide analytic expressions for the coefficients for both architectures, thus enabling exact network representations of thermal states without stochastic optimization of the network parameters. In the limit of large imaginary time, the yields the ground state of the system. The number of qubits grows linearly with the number of interactions and total imaginary time for a fixed interaction order. Both networks can be readily implemented on quantum hardware via midcircuit measurements of auxiliary qubits. If only one auxiliary qubit is measured and reset, the circuit depth scales linearly with imaginary time and number of interactions, while the width is constant. Alternatively, one can employ a number of auxiliary qubits linearly proportional to the number of interactions, and circuit depth grows linearly with imaginary time only. Every midcircuit measurement has a postselection success probability, and the overall success probability is equal to the product of the probabilities of the midcircuit measurements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A QUBO formulation for top-τ eigencentrality nodes

The efficient calculation of the centrality or “hierarchy” of nodes in a network has gained great relevance in recent years due to the generation of large amounts of data. The eigenvector centrality (aka eigencentrality) is quickly becoming a good metric for centrality due to both its simplicity and fidelity. In this work we lay the foundations for solving the eigencentrality problem of ranking the importance of the nodes of a network with scores from the eigenvector of the network, using quantum computational paradigms such as quantum annealing and gate-based quantum computing. The problem is reformulated as a quadratic unconstrained binary optimization (QUBO) that can be solved on both quantum architectures. The results focus on correctly identifying a given number of the most important nodes in numerous networks given by the sparse vector solution of our QUBO formulation of the problem of identifying the top- τ highest eigencentrality nodes in a network on both the D-Wave and IBM quantum computers.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

A Systolic VLSI Design of a Pipeline Reed-solomon Decoder

A pipeline structure of a transform decoder similar to a systolic array was developed to decode Reed-Solomon (RS) codes. An important ingredient of this design is a modified Euclidean algorithm for computing the error locator polynomial. The computation of inverse field elements is completely avoided in this modification of Euclid's algorithm. The new decoder is regular and simple, and naturally suitable for VLSI implementation.

Shao, H. M.↗
NASA NTRS1985

A VLSI design of a pipeline Reed-Solomon decoder

A pipeline structure of a transform decoder similar to a systolic array was developed to decode Reed-Solomon (RS) codes. An important ingredient of this design is a modified Euclidean algorithm for computing the error locator polynomial. The computation of inverse field elements is completely avoided in this modification of Euclid's algorithm. The new decoder is regular and simple, and naturally suitable for VLSI implementation.

Shao, H. M.↗
NASA NTRS1993

New computing systems, future computing environment, and their implications on structural analysis and design

Recent advances in computer technology that are likely to impact structural analysis and design of flight vehicles are reviewed. A brief summary is given of the advances in microelectronics, networking technologies, and in the user-interface hardware and software. The major features of new and projected computing systems, including high performance computers, parallel processing machines, and small systems, are described. Advances in programming environments, numerical algorithms, and computational strategies for new computing systems are reviewed. The impact of the advances in computer technology on structural analysis and the design of flight vehicles is described. A scenario for future computing paradigms is presented, and the near-term needs in the computational structures area are outlined.

Noor, Ahmed K.↗
DOE OSTI2023

An Initial Study of the Convergence Rate of Griffin’s Pebble Bed Reactors Algorithm

This paper presents an initial study of the convergence properties of an iterative algorithm for computing the burnup distribution in a pebble bed reactor (PBR) in its equilibrium core condition. The algorithm is implemented in the Griffin code. Griffin is a reactor multiphysics analysis application jointly developed by Idaho National Laboratory (INL) and Argonne National Laboratory (ANL). Griffin’s PBR algorithm is discussed and simulation data are presented. An alternative matrix formulation of the algorithm is presented that facilitates analysis of the iterative algorithm. The dependence of the spectral radius of the iterative algorithm on operational and discretization parameters is investigated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Compiler and Runtime Approaches to Enable Large-Scale Irregular Programs. Final report, July 2013 - July 2019

While regular algorithms, characterized by operations on dense matrices and arrays, have long been the mainstay of scientific, high-performance computing, irregular algorithms, which feature unpredictable accesses to pointer-based data structures, are becoming increasingly common in high performance computing, arising in graph analysis, data mining and visualization, among other domains. Unfortunately, the defining characteristics of irregular applications, their dynamic, unpredictable, data-dependent access patterns and data layouts, make achieving high performance on large scale systems difficult. Scaling applications to peta- and exa-scale requires carefully controlling communication and data movement and placement, an inherently difficult task when access patterns and data layouts are unpredictable! Most irregular applications that attain high performance must be painstakingly hand-written and hand-tuned, with few common principles or paradigms uniting various implementations and easing future development. Despite the increasing importance of irregular applications, there is little programmer knowledge, and even less compiler ability, devoted to optimizing them. This project aims to solve these problems. By allowing programmers to write irregular applications in high level forms, with at most a few annotations highlighting key structural properties, programmers can focus on developing their algorithms and methods. The compiler and run-time system can take on the tedious task of optimizing the application for execution at large scales, and can automatically provide efficient implementations. This will provide portability and ease maintenance for existing irregular applications, but, more importantly, open up whole new domains of computational science to large-scale, high-performance simulation codes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials

Quantum machine-learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure calculations of molecular systems and spin models in magnetic systems. However, the discussion in all these recipes focuses specifically on targeting the ground state. Herein we demonstrate a quantum algorithm that can filter any energy eigenstate of the system based on either symmetry properties or a predefined choice of the user. The workhorse of our technique is a shallow neural network encoding the desired state of the system with the amplitude computed by sampling the Gibbs–Boltzmann distribution using a quantum circuit and the phase information obtained classically from the nonlinear activation of a separate set of neurons. We show that the resource requirements of our algorithm are strictly quadratic. To demonstrate its efficacy, we use state filtration in monolayer transition metal dichalcogenides which are hitherto unexplored in any flavor of quantum simulations. We implement our algorithm not only on quantum simulators but also on actual IBM-Q quantum devices and show good agreement with the results procured from conventional electronic structure calculations. We thus expect our protocol to provide a new alternative in exploring the band structures of exquisite materials to usual electronic structure methods or machine-learning techniques that are implementable solely on a classical computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2005

Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

An algorithm for efficiently incorporating the effects of mesh sensitivities in a computational design framework is introduced. The method is based on an adjoint approach and eliminates the need for explicit linearizations of the mesh movement scheme with respect to the geometric parameterization variables, an expense that has hindered practical large-scale design optimization using discrete adjoint methods. The effects of the mesh sensitivities can be accounted for through the solution of an adjoint problem equivalent in cost to a single mesh movement computation, followed by an explicit matrix-vector product scaling with the number of design variables and the resolution of the parameterized surface grid. The accuracy of the implementation is established and dramatic computational savings obtained using the new approach are demonstrated using several test cases. Sample design optimizations are also shown.

Nielsen, Eric J.↗
NASA NTRS2006

Using an Adjoint Approach to Eliminate Mesh Sensitivities in Computational Design

An algorithm for efficiently incorporating the effects of mesh sensitivities in a computational design framework is introduced. The method is based on an adjoint approach and eliminates the need for explicit linearizations of the mesh movement scheme with respect to the geometric parameterization variables, an expense that has hindered practical large-scale design optimization using discrete adjoint methods. The effects of the mesh sensitivities can be accounted for through the solution of an adjoint problem equivalent in cost to a single mesh movement computation, followed by an explicit matrix-vector product scaling with the number of design variables and the resolution of the parameterized surface grid. The accuracy of the implementation is established and dramatic computational savings obtained using the new approach are demonstrated using several test cases. Sample design optimizations are also shown.

Nielsen, Eric J.↗
DOE OSTI2018

An efficient global optimization algorithm for maximizing the sum of two generalized Rayleigh quotients

Maximizing the sum of two generalized Rayleigh quotients (SRQ) can be reformulated as a one-dimensional optimization problem, where the function value evaluations are reduced to solving semi-definite programming (SDP) subproblems. In this paper, we first use the dual SDP subproblem to construct an explicit overestimation and then propose a branch-and-bound algorithm to globally solve (SRQ). Numerical results demonstrate that it is even more efficient than the recent SDP-based heuristic algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Assessment of Machine Learning Wall Modeling Approaches for Large Eddy Simulation of Gas Turbine Film Cooling Flows: An a Priori Study

Here, in this work, a priori analysis of machine learning (ML) strategies is carried out with the goal of data-driven wall modeling for large eddy simulation (LES) of gas turbine film cooling flows. High-fidelity flow datasets are extracted from wall-resolved LES (WRLES) of flow over a flat plate interacting with the coolant flow supplied by a single row of 7-7-7 shaped cooling holes inclined at 30 degrees with the flat plate at different blowing ratios (BR). The WRLES are performed using the high-order Nek5000 spectral element computational fluid dynamics (CFD) solver. Light gradient boosting machine (LightGBM) is employed as the ML algorithm for the data-driven wall model. Parametric tests are conducted to systematically assess the influence of a wide range of input flow features (velocity components, velocity gradients, pressure gradients, and fluid properties) on the accuracy of ML wall model with respect to prediction of wall shear stress. In addition, the use of spatial stencil and time delay is also explored within the ML wall modeling framework. It is shown that features associated with gradients of the streamwise and spanwise velocity components have a major impact on the prediction fidelity of wall model, while the effect of gradients of wall-normal velocity component is found to be negligible. Moreover, adding flow feature information from an x-y-z spatial stencil significantly improves the ML model accuracy and generalizability compared to just using local flow features from the matching location. Overall, highest prediction accuracy is achieved when both spatial stencil and time delay features are incorporated within the data-driven wall modeling paradigm.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1981

Three-axis attitude determination from vector observations

Two computationally efficient algorithms are presented for determining three-axis attitude from two or more vector observations. The first of these, the TRIAD algorithm, provides a deterministic (i.e., nonoptimal) solution for the attitude based on two vector observations. The second, the QUEST algorithm, is an optimal algorithm which determines the attitude that achieves the best weighted overlap of an arbitrary number of reference and observation vectors. Analytical expressions are given for the covariance matrices for the two algorithms using a fairly realistic model for the measurement errors. The mathematical relationship of the two algorithms and their relative merits are discussed and numerical examples are given. The advantage of computing the covariance matrix in the body frame rather than in the inertial frame (e.g., in terms of Euler angles) is emphasized. These results are valuable when a single-frame attitude must be computed frequently. They will also be useful to the mission analyst or spacecraft engineer for the evaluation of launch-window constraints or of attitude accuracies for different attitude sensor configurations.

Shuster, M. D.↗
NASA NTRS2002

Identification of characteristic oligonucleotides in the bacterial 16S ribosomal RNA sequence dataset

MOTIVATION: The phylogenetic structure of the bacterial world has been intensively studied by comparing sequences of 16S ribosomal RNA (16S rRNA). This database of sequences is now widely used to design probes for the detection of specific bacteria or groups of bacteria one at a time. The success of such methods reflects the fact that there are local sequence segments that are highly characteristic of particular organisms or groups of organisms. It is not clear, however, the extent to which such signature sequences exist in the 16S rRNA dataset. A better understanding of the numbers and distribution of highly informative oligonucleotide sequences may facilitate the design of hybridization arrays that can characterize the phylogenetic position of an unknown organism or serve as the basis for the development of novel approaches for use in bacterial identification. RESULTS: A computer-based algorithm that characterizes the extent to which any individual oligonucleotide sequence in 16S rRNA is characteristic of any particular bacterial grouping was developed. A measure of signature quality, Q(s), was formulated and subsequently calculated for every individual oligonucleotide sequence in the size range of 5-11 nucleotides and for 15mers with reference to each cluster and subcluster in a 929 organism representative phylogenetic tree. Subsequently, the perfect signature sequences were compared to the full set of 7322 sequences to see how common false positives were. The work completed here establishes beyond any doubt that highly characteristic oligonucleotides exist in the bacterial 16S rRNA sequence dataset in large numbers. Over 16,000 15mers were identified that might be useful as signatures. Signature oligonucleotides are available for over 80% of the nodes in the representative tree.

NASA Discipline Life Sciences Technologies↗
DOE OSTI2022

Benchmarking Quantum Processor Performance through Quantum Distance Metrics Over An Algorithm Suite

Quantum computing is poised to solve computational paradigms that classical computing could never feasibly reach. Tasks such as prime factorization to Quantum Chemistry are examples of classically difficult problems that have analogous algorithms that are sped up on quantum computers. To attain this computational advantage, we must first traverse the noisy intermediate scale quantum (NISQ) era, in which quantum processors suffer from compounding noise factors that can lead to unreliable algorithm induction producing noisy results. We describe QASMBench, a suite of QASM-level (Quantum assembly language) benchmarks that challenge all realisable angles of quantum processor noise. We evaluate a large portion of these algorithms by performing density matrix tomography on 14 IBMQ Quantum devices.

Stein, Samuel A.↗
DOE OSTI2026

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗
DOE OSTI2023

Learning to Predict Arbitrary Quantum Processes

We present an efficient machine-learning (ML) algorithm for predicting any unknown quantum process ℰ over 𝑛 qubits. For a wide range of distributions 𝒟 on arbitrary 𝑛-qubit states, we show that this ML algorithm can learn to predict any local property of the output from the unknown process ℰ, with a small average error over input states drawn from 𝒟. The ML algorithm is computationally efficient even when the unknown process is a quantum circuit with exponentially many gates. Our algorithm combines efficient procedures for learning properties of an unknown state and for learning a low-degree approximation to an unknown observable. The analysis hinges on proving new norm inequalities, including a quantum analogue of the classical Bohnenblust-Hille inequality, which we derive by giving an improved algorithm for optimizing local Hamiltonians. Numerical experiments on predicting quantum dynamics with evolution time up to 10 6 and system size up to 50 qubits corroborate our proof. Overall, our results highlight the potential for ML models to predict the output of complex quantum dynamics much faster than the time needed to run the process itself.

quantum computation↗
NASA NTRS1982

Computer program for solving laminar, transitional, or turbulent compressible boundary-layer equations for two-dimensional and axisymmetric flow

A numerical algorithm and computer program are presented for solving the laminar, transitional, or turbulent two dimensional or axisymmetric compressible boundary-layer equations for perfect-gas flows. The governing equations are solved by an iterative three-point implicit finite-difference procedure. The software, program VGBLP, is a modification of the approach presented in NASA TR R-368 and NASA TM X-2458, respectively. The major modifications are: (1) replacement of the fourth-order Runge-Kutta integration technique with a finite-difference procedure for numerically solving the equations required to initiate the parabolic marching procedure; (2) introduction of the Blottner variable-grid scheme; (3) implementation of an iteration scheme allowing the coupled system of equations to be converged to a specified accuracy level; and (4) inclusion of an iteration scheme for variable-entropy calculations. These modifications to the approach presented in NASA TR R-368 and NASA TM X-2458 yield a software package with high computational efficiency and flexibility. Turbulence-closure options include either two-layer eddy-viscosity or mixing-length models. Eddy conductivity is modeled as a function of eddy viscosity through a static turbulent Prandtl number formulation. Several options are provided for specifying the static turbulent Prandtl number. The transitional boundary layer is treated through a streamwise intermittency function which modifies the turbulence-closure model. This model is based on the probability distribution of turbulent spots and ranges from zero to unity for laminar and turbulent flow, respectively. Several test cases are presented as guides for potential users of the software.

Harris, J. E.↗