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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Parallel-in-Time Simulation of Lindblad's Equation

Constructing fast quantum logic gates is critical to building a scalable quantum computer. We consider a qudit, a quantum version of a bit that can take an arbitrary number of states, coupled with a cavity. In this project, we wish to force the qudit to reach the 0-state, for any possible initial state. The coupled system changes in time according to Lindblad’s equation, an ordinary differential equation on the density matrix of the quantum system. Lindblad’s equation contains some parameters that we can control, so-called control functions. We seek control functions which force the qudit to the 0-state within 2 microseconds, which is much faster than what is currently done in practice. The search method is gradient descent, a numerical optimization method that uses gradient information to iteratively improve the control parameters. My contribution to this project is an attempt to speed up the computation of the gradient. It currently takes about 40 seconds to compute the gradient which involves solving a set of ODEs sequentially. Current supercomputers have thousands of cores, but sequential computations can only make use of 1 core at a time. We wish to divide up the work better, so that we can use many more cores at once. To this end, we have implemented the Multigrid Reduction in Time (MGRIT) algorithm. We perform a systematic parameter search on how to best apply this algorithm. Results indicate a 25 percent speed up for solving Lindblad’s equation and determining how close the final state is the 0-state.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Multidisciplinary design optimization using genetic algorithms

Multidisciplinary design optimization (MDO) is an important step in the conceptual design and evaluation of launch vehicles since it can have a significant impact on performance and life cycle cost. The objective is to search the system design space to determine values of design variables that optimize the performance characteristic subject to system constraints. Gradient-based optimization routines have been used extensively for aerospace design optimization. However, one limitation of gradient based optimizers is their need for gradient information. Therefore, design problems which include discrete variables can not be studied. Such problems are common in launch vehicle design. For example, the number of engines and material choices must be integer values or assume only a few discrete values. In this study, genetic algorithms are investigated as an approach to MDO problems involving discrete variables and discontinuous domains. Optimization by genetic algorithms (GA) uses a search procedure which is fundamentally different from those gradient based methods. Genetic algorithms seek to find good solutions in an efficient and timely manner rather than finding the best solution. GA are designed to mimic evolutionary selection. A population of candidate designs is evaluated at each iteration, and each individual's probability of reproduction (existence in the next generation) depends on its fitness value (related to the value of the objective function). Progress toward the optimum is achieved by the crossover and mutation operations. GA is attractive since it uses only objective function values in the search process, so gradient calculations are avoided. Hence, GA are able to deal with discrete variables. Studies report success in the use of GA for aircraft design optimization studies, trajectory analysis, space structure design and control systems design. In these studies reliable convergence was achieved, but the number of function evaluations was large compared with efficient gradient methods. Applicaiton of GA is underway for a cost optimization study for a launch-vehicle fuel-tank and structural design of a wing. The strengths and limitations of GA for launch vehicle design optimization is studied.

Unal, Resit↗
NASA NTRS1985

GMRES acceleration of computational fluid dynamics codes

The generalized minimal residual algorithm (GMRES) is a conjugate-gradient like method that applies directly to nonsymmetric linear systems of equations. In this paper, GMRES is modified to handle nonlinear equations characteristic of computational fluid dynamics. Attention is devoted to the concept of preconditioning and the role it plays in assuring rapid convergence. A formulation is developed that allows GMRES to be preconditioned by the solution procedures already built into existing computer codes. Examples are provided that demonstrate the ability of GMRES to greatly improve the robustness and rate of convergence of current state-of-the-art fluid dynamics codes. Theoretical aspects of GMRES are presented that explain why it works. Finally, the advantage GMRES enjoys over related methods such as conjugate gradients are discussed.

Wigton, L. B.↗
NASA NTRS1999

Method of Conjugate Radii for Solving Linear and Nonlinear Systems

This paper describes a method to solve a system of N linear equations in N steps. A quadratic form is developed involving the sum of the squares of the residuals of the equations. Equating the quadratic form to a constant yields a surface which is an ellipsoid. For different constants, a family of similar ellipsoids can be generated. Starting at an arbitrary point an orthogonal basis is constructed and the center of the family of similar ellipsoids is found in this basis by a sequence of projections. The coordinates of the center in this basis are the solution of linear system of equations. A quadratic form in N variables requires N projections. That is, the current method is an exact method. It is shown that the sequence of projections is equivalent to a special case of the Gram-Schmidt orthogonalization process. The current method enjoys an advantage not shared by the classic Method of Conjugate Gradients. The current method can be extended to nonlinear systems without modification. For nonlinear equations the Method of Conjugate Gradients has to be augmented with a line-search procedure. Results for linear and nonlinear problems are presented.

Nachtsheim, Philip R.↗
DOE OSTI2024

Variance-Reduced Accelerated First-Order Methods: Central Limit Theorems and Confidence Statements

In this paper, we consider a strongly convex stochastic optimization problem and propose three classes of variable sample-size stochastic first-order methods: (i) the standard stochastic gradient descent method, (ii) its accelerated variant, and (iii) the stochastic heavy-ball method. In each scheme, the exact gradients are approximated by averaging across an increasing batch size of sampled gradients. We prove that when the sample size increases at a geometric rate, the generated estimates converge in mean to the optimal solution at an analogous geometric rate for schemes (i)–(iii). Based on this result, we provide central limit statements, whereby it is shown that the rescaled estimation errors converge in distribution to a normal distribution with the associated covariance matrix dependent on the Hessian matrix, the covariance of the gradient noise, and the step length. If the sample size increases at a polynomial rate, we show that the estimation errors decay at a corresponding polynomial rate and establish the associated central limit theorems (CLTs). Under certain conditions, we discuss how both the algorithms and the associated limit theorems may be extended to constrained and nonsmooth regimes. As a result, we provide an avenue to construct confidence regions for the optimal solution based on the established CLTs and test the theoretical findings on a stochastic parameter estimation problem.

Lei, Jinlong↗
DOE OSTI2023

Stochastic gradient descent for optimization for nuclear systems

The use of gradient descent methods for optimizing k-eigenvalue nuclear systems has been shown to be useful in the past, but the use of k-eigenvalue gradients have proved computationally challenging due to their stochastic nature. ADAM is a gradient descent method that accounts for gradients with a stochastic nature. This analysis uses challenge problems constructed to verify if ADAM is a suitable tool to optimize k-eigenvalue nuclear systems. ADAM is able to successfully optimize nuclear systems using the gradients of k-eigenvalue problems despite their stochastic nature and uncertainty. Furthermore, it is clearly demonstrated that low-compute time, high-variance estimates of the gradient lead to better performance in the optimization challenge problems tested here.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1984

Application of augmented-Lagrangian methods in meteorology: Comparison of different conjugate-gradient codes for large-scale minimization

A Lagrange multiplier method using techniques developed by Bertsekas (1982) was applied to solving the problem of enforcing simultaneous conservation of the nonlinear integral invariants of the shallow water equations on a limited area domain. This application of nonlinear constrained optimization is of the large dimensional type and the conjugate gradient method was found to be the only computationally viable method for the unconstrained minimization. Several conjugate-gradient codes were tested and compared for increasing accuracy requirements. Robustness and computational efficiency were the principal criteria.

Navon, I. M.↗
NASA NTRS1973

An historical survey of computational methods in optimal control.

Review of some of the salient theoretical developments in the specific area of optimal control algorithms. The first algorithms for optimal control were aimed at unconstrained problems and were derived by using first- and second-variation methods of the calculus of variations. These methods have subsequently been recognized as gradient, Newton-Raphson, or Gauss-Newton methods in function space. A much more recent addition to the arsenal of unconstrained optimal control algorithms are several variations of conjugate-gradient methods. At first, constrained optimal control problems could only be solved by exterior penalty function methods. Later algorithms specifically designed for constrained problems have appeared. Among these are methods for solving the unconstrained linear quadratic regulator problem, as well as certain constrained minimum-time and minimum-energy problems. Differential-dynamic programming was developed from dynamic programming considerations. The conditional-gradient method, the gradient-projection method, and a couple of feasible directions methods were obtained as extensions or adaptations of related algorithms for finite-dimensional problems. Finally, the so-called epsilon-methods combine the Ritz method with penalty function techniques.

Polak, E.↗
DOE OSTI2022

Image Gradient Decomposition for Parallel and Memory-Efficient Ptychographic Reconstruction

Ptychography is a popular microscopic imaging modality for many scientific discoveries and sets the record for highest image resolution. Unfortunately, the high image resolution for ptychographic reconstruction requires significant amount of memory and computations, forcing many applications to compromise their image resolution in exchange for a smaller memory footprint and a shorter reconstruction time. In this paper, we propose a novel image gradient decomposition method that significantly reduces the memory footprint for ptychographic reconstruction by tessellating image gradients and diffraction measurements into tiles. In addition, we propose a parallel image gradient decomposition method that enables asynchronous point-to-point communications and parallel pipelining with minimal overhead on a large number of GPUs. Our experiments on a Titanate material dataset (PbTiO3) with 16632 probe locations show that our Gradient Decomposition algorithm reduces memory footprint by 51 times. In addition, it achieves time-to-solution within 2.2 minutes by scaling to 4158 GPUs with a super-linear strong scaling efficiency at 364% compared to runtimes at 6 GPUs. This performance is 2.7 times more memory efficient, 9 times more scalable and 86 times faster than the state-of-the-art algorithm.

Wang, Xiao↗
DOE OSTI2025

Benchmarking optimization methods for materials research: Gradient descent and Bayesian optimization for lithium-ion battery aging diagnostics

Accurate and efficient parameter estimation is essential for battery diagnostics and aging analysis. Here, in this study, we compare two optimization-based approaches—gradient descent and Bayesian optimization—for extracting parameters from differential voltage analysis in lithium-ion batteries. While these techniques are widely used, their relative strengths and limitations for this application are not well understood. The study evaluates the trade-offs between these methods in terms of result quality, computational cost, and reliability within this specific application. The diagnostic results from our battery data suggest adopting gradient descent as an initial method for rapid and efficient analysis, while employing more stable optimization techniques, such as Bayesian optimization, as a verification step to mitigate potential instability. Comparing the two methods provides information on algorithmic choice, while inspiring further discussions on selecting appropriate techniques for specific research tasks.

Zhao, Ziqing [Boston Univ., MA (United States)] (O↗
DOE OSTI2020

Stable diagonal stripes in the t-J model at $\bar{n}$ h = 1/8 doping from fPEPS calculations

We investigate the two-dimensional t–J model at a hole doping of $\bar{n}$ h= 1 / 8 using recently developed high accuracy fermionic projected entangled pair states method. By applying the stochastic gradient descent method combined with the Monte Carlo sampling technique, we obtain the ground state hole energy Ehole = -1.621 for J/t = 0.4. We show that the ground state has stable diagonal stripes instead of vertical stripes with a width of 4 unit cells, and stripe filling ρ l = 0.5. We further show that the long-range superconductivity order is suppressed at this point.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Multigrid Methods for Fully Implicit Oil Reservoir Simulation

In this paper we consider the simultaneous flow of oil and water in reservoir rock. This displacement process is modeled by two basic equations: the material balance or continuity equations and the equation of motion (Darcy's law). For the numerical solution of this system of nonlinear partial differential equations there are two approaches: the fully implicit or simultaneous solution method and the sequential solution method. In the sequential solution method the system of partial differential equations is manipulated to give an elliptic pressure equation and a hyperbolic (or parabolic) saturation equation. In the IMPES approach the pressure equation is first solved, using values for the saturation from the previous time level. Next the saturations are updated by some explicit time stepping method; this implies that the method is only conditionally stable. For the numerical solution of the linear, elliptic pressure equation multigrid methods have become an accepted technique. On the other hand, the fully implicit method is unconditionally stable, but it has the disadvantage that in every time step a large system of nonlinear algebraic equations has to be solved. The most time-consuming part of any fully implicit reservoir simulator is the solution of this large system of equations. Usually this is done by Newton's method. The resulting systems of linear equations are then either solved by a direct method or by some conjugate gradient type method. In this paper we consider the possibility of applying multigrid methods for the iterative solution of the systems of nonlinear equations. There are two ways of using multigrid for this job: either we use a nonlinear multigrid method or we use a linear multigrid method to deal with the linear systems that arise in Newton's method. So far only a few authors have reported on the use of multigrid methods for fully implicit simulations. Two-level FAS algorithm is presented for the black-oil equations, and linear multigrid for two-phase flow problems with strong heterogeneities and anisotropies is studied. Here we consider both possibilities. Moreover we present a novel way for constructing the coarse grid correction operator in linear multigrid algorithms. This approach has the advantage in that it preserves the sparsity pattern of the fine grid matrix and it can be extended to systems of equations in a straightforward manner. We compare the linear and nonlinear multigrid algorithms by means of a numerical experiment.

Molenaar, J.↗
NASA NTRS1990

QMR: A Quasi-Minimal Residual method for non-Hermitian linear systems

The biconjugate gradient (BCG) method is the natural generalization of the classical conjugate gradient algorithm for Hermitian positive definite matrices to general non-Hermitian linear systems. Unfortunately, the original BCG algorithm is susceptible to possible breakdowns and numerical instabilities. A novel BCG like approach is presented called the quasi-minimal residual (QMR) method, which overcomes the problems of BCG. An implementation of QMR based on a look-ahead version of the nonsymmetric Lanczos algorithm is proposed. It is shown how BCG iterates can be recovered stably from the QMR process. Some further properties of the QMR approach are given and an error bound is presented. Finally, numerical experiments are reported.

Freund, Roland W.↗
NASA NTRS2009

Optimization of OT-MACH Filter Generation for Target Recognition

An automatic Optimum Trade-off Maximum Average Correlation Height (OT-MACH) filter generator for use in a gray-scale optical correlator (GOC) has been developed for improved target detection at JPL. While the OT-MACH filter has been shown to be an optimal filter for target detection, actually solving for the optimum is too computationally intensive for multiple targets. Instead, an adaptive step gradient descent method was tested to iteratively optimize the three OT-MACH parameters, alpha, beta, and gamma. The feedback for the gradient descent method was a composite of the performance measures, correlation peak height and peak to side lobe ratio. The automated method generated and tested multiple filters in order to approach the optimal filter quicker and more reliably than the current manual method. Initial usage and testing has shown preliminary success at finding an approximation of the optimal filter, in terms of alpha, beta, gamma values. This corresponded to a substantial improvement in detection performance where the true positive rate increased for the same average false positives per image.

false alarm reduction↗
DOE OSTI2022

Hierarchical Optimal Power Flow with Improved Gradient Evaluation

Existing algorithms to solve alternating-current optimal power flow (AC-OPF) often exploit linear approximations to simplify system models and accelerate computations. In this paper, we improve a recent hierarchical OPF algorithm, which rested on primal-dual gradients evaluated in a linearized distribution power flow model. Specifically, we identify a risk of voltage violation arising from the model linearization, and propose a more accurate gradient evaluation method to eliminate that risk. We further develop a hierarchical primal-dual algorithm to solve OPF based on the proposed gradient evaluation method. Numerical results on IEEE networks show that our algorithm can enhance voltage safety with satisfactory computational efficiency.

distributed algorithm↗
DOE OSTI2025

Machine Learning Analysis of Temperature-Strain Relationships for Structural Health Monitoring of Pipes: Self-powered wireless sensor system for health monitoring of liquid-sodium cooled fast reactors

This report presents machine learning (ML) analysis of temperature-strain relationships for structural health monitoring of nuclear reactor stainless steel (SS) pipes with the strain gauge sensor directly printed on the pipe with a 3D conformal aerosol jet printer. We investigate correlations for two sensor pairs installed on the same SS304 pipe: commercial K-type thermocouple with a printed gold strain gauge (TC3-SG3), and commercial K-type thermocouple with commercial Kyowa strain gauge (TC0-SG0). The temperature ranges for the sensor pairs TC0-SG0 and TC3-SG3 are 20.00°C to 266.37°C and 39.95°C to 219.28°C respectively. ML algorithms in this study include Linear Regression (baseline method), Ridge Regression, Lasso Regression, and Gradient Boosting. Performance evaluation metrics include Root Mean Square Error (RMSE), Mean Square Error (MSE), Mean Absolute Error (MAE), R 2 Score, and Explained Variance. Using advanced feature engineering techniques, we extracted 27 temperature-based features and 30 strategic inclusion features. The best performance was obtained with the Gradient Boosting method, which achieves prediction accuracy of R 2 = 0.9999 and RMSE = 7.69 μStrain for TC0-SG0, and R 2 = 0.9998 and RMSE = 18.03 μStrain for TC3-SG3. While the temperature-strain correlations are weaker for the gauge directly printed on the pipe than for the commercial strain gauge, deployment-ready performance exceeding industry standards is achieved for both sensor pairs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗