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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Gauge Networks: A New Kind of Tensor Network

Although tensor networks are powerful tools for simulating low-dimensional quantum physics, tensor network algorithms are very computationally costly in higher spatial dimensions. We introduce quantum gauge networks: a different kind of tensor network ansatz for which the computation cost of simulations does not explicitly increase for larger spatial dimensions. We take inspiration from the gauge picture of quantum dynamics, which consists of a local wavefunction for each patch of space, with neighboring patches related by unitary connections. A quantum gauge network (QGN) has a similar structure, except the Hilbert space dimensions of the local wavefunctions and connections are truncated. We describe how a QGN can be obtained from a generic wavefunction or matrix product state (MPS). All 2k-point correlation functions of any wavefunction for M many operators can be encoded exactly by a QGN with bond dimension O(M k ). In comparison, for just k = 1, an exponentially larger bond dimension of 2 M/6 is generically required for an MPS of qubits. We provide a simple QGN algorithm for approximate simulations of quantum dynamics in any spatial dimension. The approximate dynamics can achieve exact energy conservation for time-independent Hamiltonians, and spatial symmetries can also be maintained exactly. We benchmark the algorithm by simulating the quantum quench of fermionic Hamiltonians in up to three spatial dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Performance and state-space analyses of systems using Petri nets

The goal of any modeling methodology is to develop a mathematical description of a system that is accurate in its representation and also permits analysis of structural and/or performance properties. Inherently, trade-offs exist between the level detail in the model and the ease with which analysis can be performed. Petri nets (PN's), a highly graphical modeling methodology for Discrete Event Dynamic Systems, permit representation of shared resources, finite capacities, conflict, synchronization, concurrency, and timing between state changes. By restricting the state transition time delays to the family of exponential density functions, Markov chain analysis of performance problems is possible. One major drawback of PN's is the tendency for the state-space to grow rapidly (exponential complexity) compared to increases in the PN constructs. It is the state space, or the Markov chain obtained from it, that is needed in the solution of many problems. The theory of state-space size estimation for PN's is introduced. The problem of state-space size estimation is defined, its complexities are examined, and estimation algorithms are developed. Both top-down and bottom-up approaches are pursued, and the advantages and disadvantages of each are described. Additionally, the author's research in non-exponential transition modeling for PN's is discussed. An algorithm for approximating non-exponential transitions is developed. Since only basic PN constructs are used in the approximation, theory already developed for PN's remains applicable. Comparison to results from entropy theory show the transition performance is close to the theoretic optimum. Inclusion of non-exponential transition approximations improves performance results at the expense of increased state-space size. The state-space size estimation theory provides insight and algorithms for evaluating this trade-off.

Watson, James Francis, III↗
NASA NTRS2003

Luminous Binary Supersoft X-Ray Sources

We have made remarkable progress in the study of luminous supersoft X-ray sources during the past year. We have begun to discover a population of ultraluminous SSSs (e.g., in NGC 300 [Kong & Di Stefano 20031 as well as in Ml0l [Di Stefano & Kong 2003]), which may be accreting intermediate-mass (50-100 solar mass) black holes. This work follows from an algorithm we have developed (Di Stefano & Kong 2003) to identify SSSs in external galaxies, selecting them from among each galaxy s total population of X-ray sources. We have applied the algorithm to approximately one dozen galaxies and will make it public after it has been published in its entirety. Through our own application of the algorithm, we have discovered SSSs in every galaxy, mapping their spatial distribution, to obtain important clues to their fundamental natures. We have discovered that there is a large population of X-ray sources which are slightly hotter (100-250 eV) than standard SSSs. Some of these may be accreting BHs with masses between roughly 50 anf 100 solar masses. To explore this possibility, we are working on theoretical models for the formation and evolution of such systems (Di Stefano 2003).

Oliversen, Ronald J.↗
DOE OSTI2021

Optimizing FPGA-based Accelerator Design for Large-Scale Molecular Similarity Search (Special Session Paper)

Molecular similarity search has been widely used in drug discovery to rapidly identify structurally similar compounds from large molecular databases. With the increasing size of chemical libraries, there is growing interest in the efficient ac- celeration of large-scale similarity search. Existing works mainly focus on CPU and GPU to accelerate the computation of Tatimoto coefficient in measuring the pairwise similarity between different molecular fingerprints. In this paper, we propose and optimize an FPGA-based accelerator design on exhaustive and approximate search algorithms. On exhaustive search using BitBound & fold- ing, we analyze the similarity cutoff and folding level relationship with search speedup and accuracy, and propose a scalable on- the-fly query engine on FPGAs to reduce the resource utilization and pipeline interval. We achieve a 450 million compounds-per- second processing throughput for a single query engine. On approximate search using hierarchical navigable small world (HNSW), a popular algorithm with high recall and query speed, we propose an FPGA-based graph traversal engine to utilize high throughput register array based priority queue and fine- grained distance calculation engine to increase the processing capability. Experimental results show that the proposed FPGA- based HNSW implementation achieves a 35× speedup than existing works on CPU. To the best of our knowledge, our FPGA- based implementation is the first attempt to accelerate molecular similarity search on FPGA and has the highest performance among existing approaches.

Peng, Hongwu↗
NASA NTRS1974

An algorithm for a general class of routing problems derived from Huygens' principle

If a set of N points or nodes with a nonnegative cost associated with each ordered pair is known, it is desired to find a path from one given node to another given node which minimizes the cost sum. An algorithm is presented which yields a global minimum solution after at most N - 1 iterations or on a typical large third-generation computer, after 1 hour of computation time for a 10,000-node problem. The rapid-access data storage capacity demanded by the algorithm is approximately 3N words for costs read in from slow-access storage or 2N words for calculable costs. The time-storage requirements of the algorithm known to the authors. When the problem is viewed as a discretized optimal control problem, after N-1 iterations, an optimal control or node transition is established for each of the N nodes or states; thus, the algorithm can be applied to situations were there may be errors in the control that necessitate a closed loop control that necessitate a closed loop control philosophy.

Avis, L. M.↗
NASA NTRS1990

The simultaneous integration of many trajectories using nilpotent normal forms

Taylor's formula shows how to approximate a certain class of functions by polynomials. The approximations are arbitrarily good in some neighborhood whenever the function is analytic and they are easy to compute. The main goal is to give an efficient algorithm to approximate a neighborhood of the configuration space of a dynamical system by a nilpotent, explicitly integrable dynamical system. The major areas covered include: an approximating map; the generalized Baker-Campbell-Hausdorff formula; the Picard-Taylor method; the main theorem; simultaneous integration of trajectories; and examples.

Grayson, Matthew A.↗
NASA NTRS1994

A splitting algorithm for Vlasov simulation with filamentation filtration

A Fourier-Fourier transformed version of the splitting algorithm for simulating solutions of the Vlasov-Poisson system of equations is introduced. It is shown that with the inclusion of filamentation filtration in this transformed algorithm it is both faster and more stable than the standard splitting algorithm. It is further shown that in a scalar computer environment this new algorithm is approximately equal in speed and far less noisy than its particle-in-cell counterpart. It is conjectured that in a multiprocessor environment the filtered splitting algorithm would be faster while producing more precise results.

Klimas, A. J.↗
DOE OSTI2024

A Novel Noise-Aware Classical Optimizer for Variational Quantum Algorithms

A key component of variational quantum algorithms (VQAs) is the choice of classical optimizer employed to update the parameterization of an ansatz. It is well recognized that quantum algorithms will, for the foreseeable future, necessarily be run on noisy devices with limited fidelities. Thus, the evaluation of an objective function (e.g., the guiding function in the quantum approximate optimization algorithm (QAOA) or the expectation of the electronic Hamiltonian in variational quantum eigensolver (VQE)) required by a classical optimizer is subject not only to stochastic error from estimating an expected value but also to error resulting from intermittent hardware noise. Model-based derivative-free optimization methods have emerged as popular choices of a classical optimizer in the noisy VQA setting, based on empirical studies. However, these optimization methods were not explicitly designed with the consideration of noise. In this work we adapt recent developments from the “noise-aware numerical optimization” literature to these commonly used derivative-free model-based methods. We introduce the key defining characteristics of these novel noise-aware derivative-free model-based methods that separate them from standard model-based methods. In conclusion, we study an implementation of such noise-aware derivative-free model-based methods and compare its performance on demonstrative VQA simulations to classical solvers packaged in scikit-quant.

classical optimizers↗
NASA NTRS2004

Vegetation Effects on Soil Moisture Estimation

Several successful algorithms have been developed to estimate soil moisture of bare surfaces. We previously reported a new algorithm using the tilted Bragg approximation. However, these algorithms are only applicable to bare surfaces. When vegetation is present, soil moisture is typically underestimated by bare surface algorithms. In order to derive soil moisture under vegetation, we have to understand the complex scattering process due to vegetation. Our main interest is to retrieve the global soil moisture information using Hydros L-band polarimetric radar data. The Hydros mission will provide the first global view of land soil moisture using L-band radar and radiometer. The unique characteristics of the Hydros data are the availability of the low resolution soil moisture information from radiometer data and the continuous time series radar data collected at the same incidence angle. In this paper, we will examine a potential inversion algorithm to retrieve soil moisture under vegetation canopies using Hydros L-band polarimetric radar data.

soil moisture↗
NASA NTRS1985

A fast efficient implicit scheme for the gasdynamic equations using a matrix reduction technique

An efficient implicit finite-difference algorithm for the gasdynamic equations utilizing matrix reduction techniques is presented. A significant reduction in arithmetic operations is achieved without loss of the stability characteristics generality found in the Beam and Warming approximate factorization algorithm. Steady-state solutions to the conservative Euler equations in generalized coordinates are obtained for transonic flows and used to show that the method offers computational advantages over the conventional Beam and Warming scheme. Existing Beam and Warming codes can be retrofit with minimal effort. The theoretical extension of the matrix reduction technique to the full Navier-Stokes equations in Cartesian coordinates is presented in detail. Linear stability, using a Fourier stability analysis, is demonstrated and discussed for the one-dimensional Euler equations.

Barth, T. J.↗
NASA NTRS2004

Review of TRMM/GPM Rainfall Algorithm Validation

A review is presented concerning current progress on evaluation and validation of standard Tropical Rainfall Measuring Mission (TRMM) precipitation retrieval algorithms and the prospects for implementing an improved validation research program for the next generation Global Precipitation Measurement (GPM) Mission. All standard TRMM algorithms are physical in design, and are thus based on fundamental principles of microwave radiative transfer and its interaction with semi-detailed cloud microphysical constituents. They are evaluated for consistency and degree of equivalence with one another, as well as intercompared to radar-retrieved rainfall at TRMM's four main ground validation sites. Similarities and differences are interpreted in the context of the radiative and microphysical assumptions underpinning the algorithms. Results indicate that the current accuracies of the TRMM Version 6 algorithms are approximately 15% at zonal-averaged / monthly scales with precisions of approximately 25% for full resolution / instantaneous rain rate estimates (i.e., level 2 retrievals). Strengths and weaknesses of the TRMM validation approach are summarized. Because the dew of convergence of level 2 TRMM algorithms is being used as a guide for setting validation requirements for the GPM mission, it is important that the GPM algorithm validation program be improved to ensure concomitant improvement in the standard GPM retrieval algorithms. An overview of the GPM Mission's validation plan is provided including a description of a new type of physical validation model using an analytic 3-dimensional radiative transfer model.

Smith, Eric A.↗
DOE OSTI2021

Adaptive variational quantum eigensolvers for highly excited states

Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore the potential of variational quantum algorithms to approximate such states. We propose an adaptive variational quantum eigensolver (VQE) for excited states (X) that self-generates a variational ansatz for arbitrary eigenstates of a many-body Hamiltonian H by attempting to minimize the energy variance with respect to H. We benchmark the method by applying it to an Ising spin chain with integrable and nonintegrable regimes, where we calculate various quantities of interest, including the total energy, magnetization density, and entanglement entropy. We also compare the performance of adaptive VQE-X to an adaptive variant of the folded-spectrum method. For both methods, we find a strong dependence of the algorithm's performance on the choice of operator pool used for the adaptive construction of the ansatz. In particular, an operator pool including long-range two-body gates accelerates the convergence of both algorithms in the nonintegrable regime. Here, we also study the scaling of the number of variational parameters with system size, finding that an exponentially large number of parameters may be necessary to approximate individual highly excited states. Nevertheless, we argue that these methods lay a foundation for the use of quantum algorithms to study finite-energy-density properties of many-body systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Variational Quantum Algorithms for Semidefinite Programming

A semidefinite program (SDP) is a particular kind of convex optimization problem with applications in operations research, combinatorial optimization, quantum information science, and beyond. In this work, we propose variational quantum algorithms for approximately solving SDPs. For one class of SDPs, we provide a rigorous analysis of their convergence to approximate locally optimal solutions, under the assumption that they are weakly constrained (i.e., N " M, where N is the dimension of the input matrices and M is the number of constraints). We also provide algorithms for a more general class of SDPs that requires fewer assumptions. Finally, we numerically simulate our quantum algorithms for applications such as MaxCut, and the results of these simulations provide evidence that convergence still occurs in noisy settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Variational Quantum Algorithms for Semidefinite Programming

A semidefinite program (SDP) is a particular kind of convex optimization problem with applications in operations research, combinatorial optimization, quantum information science, and beyond. In this work, we propose variational quantum algorithms for approximately solving SDPs. For one class of SDPs, we provide a rigorous analysis of their convergence to approximate locally optimal solutions, under the assumption that they are weakly constrained (i.e., N$\gg$M, where N is the dimension of the input matrices and M is the number of constraints). We also provide algorithms for a more general class of SDPs that requires fewer assumptions. Finally, we numerically simulate our quantum algorithms for applications such as MaxCut, and the results of these simulations provide evidence that convergence still occurs in noisy settings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Efficient state preparation for the Schwinger model with a theta term

We present a comparison of different quantum state preparation algorithms and their overall efficiency for the Schwinger model with a theta term. While adiabatic state preparation is proved to be effective, in practice it leads to large gate counts to prepare the ground state. The quantum approximate optimization algorithm (QAOA) provides excellent results while keeping the counts small by design, at the cost of an expensive classical minimization process. We introduce a “blocked” modification of the Schwinger Hamiltonian to be used in the QAOA that further decreases the length of the algorithms as the size of the problem is increased. The rodeo algorithm (RA) provides a powerful tool to efficiently prepare any eigenstate of the Hamiltonian, as long as its overlap with the initial guess is large enough. We obtain the best results when combining the blocked QAOA ansatz and the RA, as this provides an excellent initial state with a relatively short algorithm without the need to perform any classical steps for large problem sizes. Published by the American Physical Society 2025

Bazavov, Alexei (ORCID:0000000321411901)↗
DOE OSTI2023

Approximate Boltzmann distributions in quantum approximate optimization

Approaches to compute or estimate the output probability distributions from the quantum approximate optimization algorithm (QAOA) are needed to assess the likelihood it will obtain a quantum computational advantage. We analyze output from QAOA circuits solving 7200 random MaxCut instances, with $n$ = 14–23 qubits and depth parameter $p$ ≤ 12 and find that the average basis state probabilities follow approximate Boltzmann distributions: The average probabilities scale exponentially with their energy (cut value), with a peak at the optimal solution. Furthermore, we describe the rate of exponential scaling or effective temperature in terms of a series with a leading-order term $T$ ~ $C$ min /$n$ $\sqrt{p}$, with $C$ min the optimal solution energy. Using this scaling, we generate approximate output distributions with up to 38 qubits and find these give accurate accounts of important performance metrics in cases we can simulate exactly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

A methodology for the synthesis of robust feedback systems

A new methodology is developed for the synthesis of linear, time-variant (LTI) controllers for multivariable LTI systems. The resulting closed-loop system is nominally stable and exhibits a known level of performance. In addition, robustness of the feedback system is guaranteed, i.e., stability and performance are retained in the presence of multiple unstructured uncertainty blocks located at various points in the feedback loop. The design technique is referred to as the Causality Recovery Methodology (CRM). The CRM relies on the Youla parameterization of all stabilizing compensators to ensure nominal stability of the feedback system. A frequency-domain inequality in terms of the structured singular value mu defines the robustness specification. The optimal compensator, with respect to the mu condition, is shown to be noncausal in general. The aim of the CRM is to find a stable, causal transfer function matrix that approximates the robustness characteristics of the optimal solution. The CRM, via a series of infinite-dimensional convex programs, produces a closed-loop system whose performance robustness is at least as good as that of any initial design. The algorithm is approximated by a finite dimensional process for the purposes of implementation. Two numerical examples confirm the potential viability of the CRM concept; however, the robustness improvement comes at the expense of increased computational burden and compensator complexity.

Milich, David Albert↗