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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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NASA NTRS1994

Multigrid techniques for nonlinear eigenvalue probems: Solutions of a nonlinear Schroedinger eigenvalue problem in 2D and 3D

This paper presents multigrid (MG) techniques for nonlinear eigenvalue problems (EP) and emphasizes an MG algorithm for a nonlinear Schrodinger EP. The algorithm overcomes the mentioned difficulties combining the following techniques: an MG projection coupled with backrotations for separation of solutions and treatment of difficulties related to clusters of close and equal eigenvalues; MG subspace continuation techniques for treatment of the nonlinearity; an MG simultaneous treatment of the eigenvectors at the same time with the nonlinearity and with the global constraints. The simultaneous MG techniques reduce the large number of self consistent iterations to only a few or one MG simultaneous iteration and keep the solutions in a right neighborhood where the algorithm converges fast.

Costiner, Sorin↗

NASA NTRS1993

Extending substructure based iterative solvers to multiple load and repeated analyses

Direct solvers currently dominate commercial finite element structural software, but do not scale well in the fine granularity regime targeted by emerging parallel processors. Substructure based iterative solvers--often called also domain decomposition algorithms--lend themselves better to parallel processing, but must overcome several obstacles before earning their place in general purpose structural analysis programs. One such obstacle is the solution of systems with many or repeated right hand sides. Such systems arise, for example, in multiple load static analyses and in implicit linear dynamics computations. Direct solvers are well-suited for these problems because after the system matrix has been factored, the multiple or repeated solutions can be obtained through relatively inexpensive forward and backward substitutions. On the other hand, iterative solvers in general are ill-suited for these problems because they often must restart from scratch for every different right hand side. In this paper, we present a methodology for extending the range of applications of domain decomposition methods to problems with multiple or repeated right hand sides. Basically, we formulate the overall problem as a series of minimization problems over K-orthogonal and supplementary subspaces, and tailor the preconditioned conjugate gradient algorithm to solve them efficiently. The resulting solution method is scalable, whereas direct factorization schemes and forward and backward substitution algorithms are not. We illustrate the proposed methodology with the solution of static and dynamic structural problems, and highlight its potential to outperform forward and backward substitutions on parallel computers. As an example, we show that for a linear structural dynamics problem with 11640 degrees of freedom, every time-step beyond time-step 15 is solved in a single iteration and consumes 1.0 second on a 32 processor iPSC-860 system; for the same problem and the same parallel processor, a pair of forward/backward substitutions at each step consumes 15.0 seconds.

Farhat, Charbel↗

NASA NTRS1988

Krylov subspace methods on supercomputers

A short survey of recent research on Krylov subspace methods with emphasis on implementation on vector and parallel computers is presented. Conjugate gradient methods have proven very useful on traditional scalar computers, and their popularity is likely to increase as three-dimensional models gain importance. A conservative approach to derive effective iterative techniques for supercomputers has been to find efficient parallel/vector implementations of the standard algorithms. The main source of difficulty in the incomplete factorization preconditionings is in the solution of the triangular systems at each step. A few approaches consisting of implementing efficient forward and backward triangular solutions are described in detail. Polynomial preconditioning as an alternative to standard incomplete factorization techniques is also discussed. Another efficient approach is to reorder the equations so as to improve the structure of the matrix to achieve better parallelism or vectorization. An overview of these and other ideas and their effectiveness or potential for different types of architectures is given.

Saad, Youcef↗

DOE OSTI2026

Algebraic Multigrid with Filtering: An Efficient Preconditioner for Interior Point Methods in Large-Scale Contact Mechanics Optimization

Large-scale contact mechanics simulations are crucial in many engineering fields such as structural design and manufacturing. In the frictionless case, contact can be modeled by minimizing an energy functional; however, these problems are often nonlinear, nonconvex, and increasingly difficult to solve as mesh resolution increases. In this work, we employ a Newton-based interior-point (IP) filter line-search method, an effective approach for large-scale constrained optimization. While this method converges rapidly, each iteration requires solving a large saddle-point linear system that becomes ill-conditioned as the optimization process converges, largely due to IP treatment of the contact constraints. Such ill-conditioning can hinder solver scalability and increase iteration counts with mesh refinement. Here, to address this, we introduce a novel preconditioner, algebraic multigrid with filtering (AMGF), tailored to the Schur complement of the saddle-point system. Building on the classical AMG solver, commonly used for elasticity, we augment it with a specialized subspace correction that filters near null space components introduced by contact interface constraints. Through theoretical analysis and numerical experiments on a range of linear and nonlinear contact problems, we demonstrate that the proposed solver achieves mesh independent convergence and maintains robustness against the ill-conditioning that notoriously plagues IP methods. These results indicate that AMGF makes contact mechanics simulations more tractable and broadens the applicability of Newton-based IP methods in challenging engineering scenarios. More broadly, AMGF is well suited for problems, optimization or otherwise, where solver performance is limited by a low-dimensional subspace, such as those arising from localized constraints, interface conditions, or model heterogeneities. This makes the method widely applicable beyond contact mechanics and constrained optimization.

Mathematics and Computing↗

DOE OSTI2024

Reduced-dimension Bayesian optimization for model calibration of transient vapor compression cycles

Development and calibration of first-principles dynamic models of vapor compression cycles (VCCs) is of critical importance for applications that include control design and fault detection and diagnostics. Nevertheless, the inherent complexity of models that are represented by large systems of differential–algebraic equations leads to significant challenges for model calibration processes that utilize classical gradient-based methods. Bayesian optimization (BO) is a sample-efficient and gradient-free approach using a probabilistic surrogate model and optimal search over a feasible parameter space. Despite the benefits of BO in reducing computational costs, challenges remain in dealing with a high-dimensional calibration task resulting from a large set of parameters that have significant impacts on system behavior and need to be calibrated simultaneously. This paper presents a reduced-dimension BO framework for calibrating transient VCCs models where the calibration space is projected to a low-dimensional subspace for accelerating convergence of the solution algorithm and consequently reducing the number of transient simulations. The proposed approach was demonstrated via two case studies associated with different VCC applications where 10 parameters were calibrated in each case using laboratory measurements. The reduced-dimension BO framework only required 1 / 8 th of the iterations associated with a standard BO method that deals with high-dimensional calibration parameters for converged solutions and yielded comparable accuracy. Furthermore, both calibrated models revealed significant accuracy improvements compared to uncalibrated models.

Ma, Jiacheng↗

DOE OSTI2025

Sylvester-preconditioned adaptive-rank implicit time integrators for advection-diffusion equations with variable coefficients

Here, we consider the adaptive-rank integration of multi-dimensional time-dependent advection-diffusion partial differential equations (PDEs) with variable coefficients. We employ a standard finite-difference method for spatial discretization coupled with high-order diagonally implicit Runge-Kutta temporal schemes. The discrete equation is a generalized Sylvester equation (GSE), which we solve with a projection-based adaptive-rank algorithm structured around two key strategies: (i) constructing dimension-wise subspaces using a novel atypical extended Krylov strategy, and (ii) efficiently solving the basis coefficient matrix with a preconditioned GMRES solver. The low-rank decomposition is performed in 2D using SVD and with high-order SVD (HOSVD) in 3D to represent the tensor in a compressed Tucker format. For d-dimensional problems (here, d = 2 or 3), the computational complexity and memory storage of the approach are found numerically to scale as and $\mathscr{O}(Nr^2) + \mathscr{O} (r^{d+1})$ and $\mathscr{O}(Nr) + \mathscr{O} (r^{d})$, respectively, with the one-dimensional resolution and the maximal rank during the Krylov iteration (which we find to be largely independent of on our numerical examples). We present numerical examples that illustrate the advertised properties of the algorithm.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1996

Preserving Symmetry in Preconditioned Krylov Subspace Methods

We consider the problem of solving a linear system Ax = b when A is nearly symmetric and when the system is preconditioned by a symmetric positive definite matrix M. In the symmetric case, one can recover symmetry by using M-inner products in the conjugate gradient (CG) algorithm. This idea can also be used in the nonsymmetric case, and near symmetry can be preserved similarly. Like CG, the new algorithms are mathematically equivalent to split preconditioning, but do not require M to be factored. Better robustness in a specific sense can also be observed. When combined with truncated versions of iterative methods, tests show that this is more effective than the common practice of forfeiting near-symmetry altogether.

Chan, Tony F.↗

DOE OSTI2025

Dynamic, symmetry-preserving, and hardware-adaptable circuits for quantum computing many-body states and correlators of the Anderson impurity model

We present a hardware-reconfigurable ansatz on N q -qubits for the variational preparation of many-body states of the Anderson impurity model (AIM) with N imp + N bath = N q /2 sites, which conserves total charge and spin z component within each variational search subspace. The many-body ground state of the AIM is determined as the minimum over all minima of O(N$^2_ q$) distinct charge-spin sectors. Hamiltonian expectation values are shown to require ω(N q ) < N meas. $\leqslant$ O(N imp N bath ) symmetry-preserving, parallelizable measurement circuits, each amenable to postselection. To obtain the one-particle impurity Green’s function we show how initial Krylov vectors can be computed via midcircuit measurement and how Lanczos iterations can be computed using the symmetry-preserving ansatz. For a single-impurity Anderson model with a number of bath sites increasing from one to seven, we show using numerical emulation that the ease of variational ground-state preparation is suggestive of linear scaling in circuit depth and subquartic scaling in optimizer complexity. We therefore expect that, combined with time-dependent methods for Green’s function computation, our ansatz provides a useful tool to account for electronic correlations on early fault-tolerant processors. Finally, with a view towards computing real materials properties of interest like magnetic susceptibilities and electron-hole propagators, we provide a straightforward method to compute many-body, time-dependent correlation functions using a combination of time evolution, midcircuit measurement-conditioned operations, and the Hadamard test.

36 MATERIALS SCIENCE↗

NASA NTRS1995

Robust integration schemes for generalized viscoplasticity with internal-state variables. Part 1: Theoretical developments and applications

This two-part report is concerned with the development of a general framework for the implicit time-stepping integrators for the flow and evolution equations in generalized viscoplastic models. The primary goal is to present a complete theoretical formulation, and to address in detail the algorithmic and numerical analysis aspects involved in its finite element implementation, as well as to critically assess the numerical performance of the developed schemes in a comprehensive set of test cases. On the theoretical side, the general framework is developed on the basis of the unconditionally-stable, backward-Euler difference scheme as a starting point. Its mathematical structure is of sufficient generality to allow a unified treatment of different classes of viscoplastic models with internal variables. In particular, two specific models of this type, which are representative of the present start-of-art in metal viscoplasticity, are considered in applications reported here; i.e., fully associative (GVIPS) and non-associative (NAV) models. The matrix forms developed for both these models are directly applicable for both initially isotropic and anisotropic materials, in general (three-dimensional) situations as well as subspace applications (i.e., plane stress/strain, axisymmetric, generalized plane stress in shells). On the computational side, issues related to efficiency and robustness are emphasized in developing the (local) interative algorithm. In particular, closed-form expressions for residual vectors and (consistent) material tangent stiffness arrays are given explicitly for both GVIPS and NAV models, with their maximum sizes 'optimized' to depend only on the number of independent stress components (but independent of the number of viscoplastic internal state parameters). Significant robustness of the local iterative solution is provided by complementing the basic Newton-Raphson scheme with a line-search strategy for convergence. In the present first part of the report, we focus on the theoretical developments, and discussions of the results of numerical-performance studies using the integration schemes for GVIPS and NAV models.

Saleeb, Atef F.↗

NASA NTRS1995

Robust integration schemes for generalized viscoplasticity with internal-state variables. Part 2: Algorithmic developments and implementation

This two-part report is concerned with the development of a general framework for the implicit time-stepping integrators for the flow and evolution equations in generalized viscoplastic models. The primary goal is to present a complete theoretical formulation, and to address in detail the algorithmic and numerical analysis aspects involved in its finite element implementation, as well as to critically assess the numerical performance of the developed schemes in a comprehensive set of test cases. On the theoretical side, the general framework is developed on the basis of the unconditionally-stable, backward-Euler difference scheme as a starting point. Its mathematical structure is of sufficient generality to allow a unified treatment of different classes of viscoplastic models with internal variables. In particular, two specific models of this type, which are representative of the present start-of-art in metal viscoplasticity, are considered in applications reported here; i.e., fully associative (GVIPS) and non-associative (NAV) models. The matrix forms developed for both these models are directly applicable for both initially isotropic and anisotropic materials, in general (three-dimensional) situations as well as subspace applications (i.e., plane stress/strain, axisymmetric, generalized plane stress in shells). On the computational side, issues related to efficiency and robustness are emphasized in developing the (local) interative algorithm. In particular, closed-form expressions for residual vectors and (consistent) material tangent stiffness arrays are given explicitly for both GVIPS and NAV models, with their maximum sizes 'optimized' to depend only on the number of independent stress components (but independent of the number of viscoplastic internal state parameters). Significant robustness of the local iterative solution is provided by complementing the basic Newton-Raphson scheme with a line-search strategy for convergence. In the present second part of the report, we focus on the specific details of the numerical schemes, and associated computer algorithms, for the finite-element implementation of GVIPS and NAV models.

Li, Wei↗

NASA NTRS1996

Multigrid and Krylov Subspace Methods for the Discrete Stokes Equations

Discretization of the Stokes equations produces a symmetric indefinite system of linear equations. For stable discretizations, a variety of numerical methods have been proposed that have rates of convergence independent of the mesh size used in the discretization. In this paper, we compare the performance of four such methods: variants of the Uzawa, preconditioned conjugate gradient, preconditioned conjugate residual, and multigrid methods, for solving several two-dimensional model problems. The results indicate that where it is applicable, multigrid with smoothing based on incomplete factorization is more efficient than the other methods, but typically by no more than a factor of two. The conjugate residual method has the advantage of being both independent of iteration parameters and widely applicable.

Elman, Howard C.↗

NASA NTRS1973

An iterative approach to the feature selection problem

The B-average divergence for m-distinct classes, resulting from the linear transformation y = Bx, is proposed as a feature selection criterion, where B is a k by n matrix of rank k not greater than n. It is shown that if the B-average divergence resulting from B is large enough, then the probability of misclassification, considered as a function f the class of all k by n matrices, is essentially minimized by B. A computer program, utilizing a gradient procedure, is developed to numerically maximize the B-average divergence and results are presented for the Cl flight line. For this example, corresponding to 9-distinct classes, most of the discriminatory information is found to lie in a 3-dimensional subspace, defined by an appropriately chosen 3 by 12 matrix B.

Decell, H. P., Jr.↗

DOE OSTI2026

A Scalable Reduced‐Order Model for the Steady Navier–Stokes Equations

Scaling up new scientific technologies from laboratory to industry often involves demonstrating performance on a larger scale. Computer simulations can accelerate design and predictions in the deployment process, though traditional numerical methods are computationally intractable even for intermediate pilot plant scales. Recently, the component reduced order modeling method has been developed to tackle this challenge by combining projection reduced order modeling and discontinuous Galerkin domain decomposition. However, while many scientific or engineering applications involve nonlinear physics, this method has only been demonstrated for various linear systems. In this work, the component reduced order modeling method is extended to steady Navier–Stokes flow, with application to general nonlinear physics in view. The large‐scale, global domain is decomposed into a combination of small‐scale unit component. Linear subspaces for flow velocity and pressure are identified via proper orthogonal decomposition over sample snapshots collected from each small‐scale unit component. Velocity bases are augmented with a pressure supremizer to satisfy the inf–sup condition for stable pressure prediction. Two different nonlinear reduced order modeling methods are employed and compared for efficient evaluation of nonlinear advection: A third‐order tensor projection operator and the empirical quadrature procedure. The proposed method is demonstrated on the flow over arrays of five different unit objects, achieving a 23‐fold speedup with less than 4% relative error in domains up to 256 times larger than the unit components. Furthermore, a numerical experiment with the pressure supremizer strongly indicates the need for a supremizer for stable pressure prediction. A comparison between the tensorial approach and the empirical quadrature procedure revealed a slight advantage of the empirical quadrature procedure. The framework is compared with an alternating Schwarz‐based reduced‐order approach, demonstrating improved efficiency and robustness for the DG‐based global solver while retaining flexibility for sub‐scale iterative solvers. The method is further extended to a coupled advection–diffusion and Navier–Stokes system, illustrating its applicability to multi‐physics problems and its potential for more general, inter‐coupled nonlinear systems.

42 ENGINEERING↗

DOE OSTI2025

Leveraging operator learning to accelerate convergence of the preconditioned conjugate gradient method

We propose a new deflation strategy to accelerate the convergence of the preconditioned conjugate gradient (PCG) method for solving parametric large-scale linear systems of equations. Unlike traditional deflation techniques that rely on eigenvector approximations or recycled Krylov subspaces, we generate the deflation subspaces using operator learning, specifically the Deep Operator Network (DeepONet). To this aim, we introduce two complementary approaches for assembling the deflation operators. The first approach approximates near-null space vectors of the discrete PDE operator using the basis functions learned by the DeepONet. The second approach directly leverages solutions predicted by the DeepONet. To further enhance convergence, we also propose several strategies for prescribing the sparsity pattern of the deflation operator. Here, a comprehensive set of numerical experiments encompassing steady-state, time-dependent, scalar, and vector-valued problems posed on both structured and unstructured geometries is presented and demonstrates the effectiveness of the proposed DeepONet-based deflated PCG method, as well as its generalization across a wide range of model parameters and problem resolutions.

Deflation↗