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NASA NTRS1989

Numerical optimization in Hilbert space using inexact function and gradient evaluations

Trust region algorithms provide a robust iterative technique for solving non-convex unstrained optimization problems, but in many instances it is prohibitively expensive to compute high accuracy function and gradient values for the method. Of particular interest are inverse and parameter estimation problems, since function and gradient evaluations involve numerically solving large systems of differential equations. A global convergence theory is presented for trust region algorithms in which neither function nor gradient values are known exactly. The theory is formulated in a Hilbert space setting so that it can be applied to variational problems as well as the finite dimensional problems normally seen in trust region literature. The conditions concerning allowable error are remarkably relaxed: relative errors in the gradient error condition is automatically satisfied if the error is orthogonal to the gradient approximation. A technique for estimating gradient error and improving the approximation is also presented.

Carter, Richard G.↗

DOE OSTI2021

Multilevel Hierarchical Decomposition of Finite Element White Noise with Application to Multilevel Markov Chain Monte Carlo

In this work we develop a new hierarchical multilevel approach to generate Gaussian random field realizations in an algorithmically scalable manner that is well suited to incorporating into multilevel Markov chain Monte Carlo (MCMC) algorithms. This approach builds off of other partial differential equation (PDE) approaches for generating Gaussian random field realizations; in particular, a single field realization may be formed by solving a reaction-diffusion PDE with a spatial white noise source function as the right-hand side. While these approaches have been explored to accelerate forward uncertainty quantification tasks, e.g., multilevel Monte Carlo, the previous constructions are not directly applicable to multilevel MCMC frameworks which build fine-scale random fields in a hierarchical fashion from coarse-scale random fields. Our new hierarchical multilevel method relies on a hierarchical decomposition of the white noise source function in $L^2$ which allows us to form Gaussian random field realizations across multiple levels of discretization in a way that fits into multilevel MCMC algorithmic frameworks. After presenting our main theoretical results and numerical scaling results to showcase the utility of this new hierarchical PDE method for generating Gaussian random field realizations, this method is tested on a four-level MCMC algorithm to explore its feasibility.

algebraic multigrid↗

DOE OSTI2026

A cell-centered AMR-ALE framework for 3D multi-material hydrodynamics. Part I: Lagrangian and indirect Euler AMR algorithms

Many applications of physics and engineering involve wide ranges of time and spatial scales. The numerical simulation of localized small scales such as shock waves and material interfaces requires a large number of computational cells in these regions. For these applications, Lagrangian and Arbitrary-Lagrangian-Eulerian (ALE) related methods are engaging since the moving mesh feature naturally brings mesh cells on shock discontinuities and material interfaces are carefully captured. In addition, Adaptive-Mesh-Refinement (AMR) strategies aim to optimize computational resources by concentrating finer mesh cells only in areas of interest while using coarser cells elsewhere. A key but challenging AMR requirement consists in efficiently distributing the computational effort to achieve high accuracy without the prohibitive computational costs associated with uniformly fine grids. Here, in this document, the coupling of the p4est AMR library with a cell-centered Lagrangian scheme is presented with the goal to perform reliable 3D Lagrangian-AMR and indirect Euler-AMR multi-material simulations. In particular, it is shown that starting from a 3D indirect ALE code, the memory management and load balancing requirements can be delegated to an external library (here the p4est library) to unlock ALE-AMR capabilities. First, we present a strategy to transcribe the octant-based connectivity of the 3D AMR framework with that of an unstructured mesh of polygonal cells used in Lagrangian hydrodynamics. Then, we show how refinement and coarsening operations must be adapted to the particular Lagrangian framework to ensure the conservation of volume during those steps. Finally, several numerical test cases are presented that demonstrate the capabilities of the Lagrangian-AMR and indirect Euler-AMR algorithms.

3D cell-centered Lagrangian numerical scheme↗

DOE OSTI2020

Accurate Consensus-based Distributed Averaging with Variable Time Delay in Support of Distributed Secondary Control Algorithms

We report that distributed secondary control has been widely used in hierarchical control structures, where multiple distributed generators (DGs) need to coordinate to regulate system voltage and frequency. In these systems, consensus algorithms determine the average of a group of dynamic states (e.g. voltages measured by a group of DGs). To be useful, consensus algorithms must be computationally efficient, stable and accurate. In practice, numerous practical implementation challenges significantly affect the consensus equilibrium. In this paper, we quantify the accuracy deviations of the distributed average observer algorithms proposed in the literature to demonstrate the problems with the state-of-the-art distributed averaging techniques. A novel approach is proposed that achieves accurate average tracking in the presence of time-varying communication delays among agents. In our implementation, time synchronization of all distributed controllers is enabled by a novel software platform, called Resilient Information Architecture Platform for the Smart Grid (RIAPS). The proposed distributed average observer is implemented on hardware controllers and its effectiveness is validated in a controller hardware-in-the-loop testbed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1991

The asymptotic spectra of banded Toeplitz and quasi-Toeplitz matrices

Toeplitz matrices occur in many mathematical, as well as, scientific and engineering investigations. This paper considers the spectra of banded Toeplitz and quasi-Toeplitz matrices with emphasis on non-normal matrices of arbitrarily large order and relatively small bandwidth. These are the type of matrices that appear in the investigation of stability and convergence of difference approximations to partial differential equations. Quasi-Toeplitz matrices are the result of non-Dirichlet boundary conditions for the difference approximations. The eigenvalue problem for a banded Toeplitz or quasi-Toeplitz matrix of large order is, in general, analytically intractable and (for non-normal matrices) numerically unreliable. An asymptotic (matrix order approaches infinity) approach partitions the eigenvalue analysis of a quasi-Toeplitz matrix into two parts, namely the analysis for the boundary condition independent spectrum and the analysis for the boundary condition dependent spectrum. The boundary condition independent spectrum is the same as the pure Toeplitz matrix spectrum. Algorithms for computing both parts of the spectrum are presented. Examples are used to demonstrate the utility of the algorithms, to present some interesting spectra, and to point out some of the numerical difficulties encountered when conventional matrix eigenvalue routines are employed for non-normal matrices of large order. The analysis for the Toeplitz spectrum also leads to a diagonal similarity transformation that improves conventional numerical eigenvalue computations. Finally, the algorithm for the asymptotic spectrum is extended to the Toeplitz generalized eigenvalue problem which occurs, for example, in the stability of Pade type difference approximations to differential equations.

Beam, Richard M.↗

NASA NTRS1987

A Numerical Study of the Effects of Curvature and Convergence on Dilution Jet Mixing

An analytical program was conducted to assemble and assess a three-dimensional turbulent viscous flow computer code capable of analyzing the flow field in the transition liners of small gas turbine engines. This code is of the TEACH type with hybrid numerics, and uses the power law and SIMPLER algorithms, an orthogonal curvilinear coordinate system, and an algebraic Reynolds stress turbulence model. The assessments performed in this study, consistent with results in the literature, showed that in its present form this code is capable of predicting trends and qualitative results. The assembled code was used to perform a numerical experiment to investigate the effects of curvature and convergence in the transition liner on the mixing of single and opposed rows of cool dilution jets injected into a hot mainstream flow.

Holdeman, J. D.↗

NASA NTRS1987

A numerical study of the effects of curvature and convergence on dilution jet mixing

Holdeman, J. D.↗

DOE OSTI2023

Towards Resilient Design of Leader-following Consensus with Attack Identification and Privacy Preservation Capabilities

This paper considers a leader-following consensus in the presence of unknown but bounded cyber-attacks. Specifically, we consider the following cyber-attack scenarios: (i) an attacker aims to destabilize the consensus dynamics by injecting exogenous signals to both the actuators of the followers and/or the communication network, (ii) an eavesdropper adversary aims to obtain information on the physical state of the agents. To this end, a novel resilient leader-following consensus algorithm based on a competitive interaction method is proposed. In addition, it is demonstrated that by appropriately choosing the information exchanged between the agents, the proposed control framework also enables the cooperative system to either distributively identify the compromised communication links in real-time or to protect the privacy of the physical state of the agents from the eavesdropper. Here, a numerical example is provided to illustrate the proposed resilient control algorithms.

Gusrialdi, Azwirman↗

NASA NTRS1988

Supersonic combusting flow - A comparison of numerical and experimental results

The flow field of an unconfined coaxial supersonic burner (SSB) was obtained numerically, using a CFD code. The explicit MacCormack algorithm, with point implicit treatment of chemistry source terms, was employed in the CFD code. Combustion of hydrogen and air was simulated by a two-step finite-rate combustion model whereas turbulence was accounted for by a Prandtl mixing length scheme. Boundary conditions and some important features of the numerical scheme were discussed. The qualitative features of the numerical solution were compared with those obtained by regular as well as schlieren photographs. General agreements of the CFD solution and the experimental photographs were observed.

Chitsomboon, T.↗

DOE OSTI2025

Generalized Cycle Benchmarking Algorithm for Characterizing Midcircuit Measurements

Midcircuit measurements (MCMs) are crucial ingredients in the development of fault-tolerant quantum computation. While there have been rapid experimental progresses in realizing MCMs, a systematic method for characterizing noisy MCMs is still under exploration. In this work, we develop a cycle benchmarking (CB)-type algorithm to characterize noisy MCMs. The key idea is to use a joint Fourier transform on the classical and quantum registers and then estimate parameters in the Fourier space, analogous to Pauli fidelities used in CB-type algorithms for characterizing the Pauli-noise channel of Clifford gates. Furthermore, we develop a theory of the noise learnability of MCMs, which determines what information can be learned about the noise model (in the presence of state preparation and terminating measurement noise) and what cannot, which shows that all learnable information can be learned using our algorithm. As an application, we show how to use the learned information to test the independence between measurement noise and state-preparation noise in an MCM. Finally, we conduct numerical simulations to illustrate the practical applicability of the algorithm. Similar to other CB-type algorithms, we expect the algorithm to provide a useful toolkit that is of experimental interest. Published by the American Physical Society 2025

Zhang, Zhihan (ORCID:0009000862907691)↗

DOE OSTI2020

Gradient-Based Multi-Area Distribution System State Estimation

The increasing distributed and renewable energy resources and controllable devices in distribution systems make fast distribution system state estimation (DSSE) crucial in system monitoring and control. We consider a large multi-phase distribution system and formulate DSSE as a weighted least squares (WLS) problem. We divide the large distribution system into smaller areas of subtree structure, and by jointly exploring the linearized power flow model and the network topology, we propose a gradient-based multi-area algorithm to exactly and efficiently solve the WLS problem. The proposed algorithm enables distributed and parallel computation of the state estimation problem without compromising any performance. Numerical results on a 4,521-node test feeder show that the designed algorithm features fast convergence and accurate estimation results. Comparison with traditional Gauss-Newton method shows that the proposed method has much better performance in distribution systems with a limited amount of reliable measurement. The real-time implementation of the algorithm tracks time-varying system states with high accuracy.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2020

On the Solution of ℓ 0 -Constrained Sparse Inverse Covariance Estimation Problems

The sparse inverse covariance matrix is used to model conditional dependencies between variables in a graphical model to fit a multivariate Gaussian distribution. Estimating the matrix from data are well known to be computationally expensive for large-scale problems. Sparsity is employed to handle noise in the data and to promote interpretability of a learning model. Although the use of a convex ℓ 1 regularizer to encourage sparsity is common practice, the combinatorial ℓ 0 penalty often has more favorable statistical properties. In this paper, we directly constrain sparsity by specifying a maximally allowable number of nonzeros, in other words, by imposing an ℓ 0 constraint. Here, we introduce an efficient approximate Newton algorithm using warm starts for solving the nonconvex ℓ 0 -constrained inverse covariance learning problem. Numerical experiments on standard data sets show that the performance of the proposed algorithm is competitive with state-of-the-art methods.

$\ell_0$-Constrained↗

NASA NTRS1979

Numerical solution of transonic full stream function equations in conservation form

The stream function equation in conservation form is solved iteratively based on the artificial compressibility method. The density is not a unique function of the mass flux. In order to avoid the ambiguity near the sonic line, the density is updated in terms of the velocity, which is obtained through a simple integration of a first order equation step by step in the flow field. Iteration algorithms and finite difference approximations are discussed and numerical results of both conservative and nonconservative calculations are presented.

Hafez, M. M.↗

DOE OSTI2025

Domain Decomposition for Integer Optimal Control with Total Variation Regularization

Total variation integer optimal control problems admit solutions and necessary optimality conditions via geometric variational analysis. In spite of the existence of said solutions, algorithms which solve the discretized objective suffer from high numerical cost associated with the combinatorial nature of integer programming. Hence, such methods are often limited to small and medium-sized problems. We propose a globally convergent, coordinate descent–inspired algorithm that allows tractable subproblem solutions restricted to a partition of the domain. Our decomposition method solves relatively small trust-region subproblems that modify the control variable on a subdomain only. Given nontrivial subdomain overlap, we prove that a global first-order necessary optimality condition is equivalent to a first-order necessary optimality condition per subdomain. We additionally show that a sufficient decrease is achieved on a single subdomain by way of a trust-region subproblem solver using geometric measure–theoretic arguments, which we integrate with a greedy patch selection to prove convergence of our algorithm. In conclusion, we demonstrate the practicality of our algorithm on a benchmark large-scale, PDE-constrained integer optimal control problem and find that our method is faster than the state of the art.

domain decomposition↗

DOE OSTI2023

CP decomposition for tensors via alternating least squares with QR decomposition

The CP tensor decomposition is used in applications such as machine learning and signal processing to discover latent low-rank structure in multidimensional data. Computing a CP decomposition via an alternating least squares (ALS) method reduces the problem to several linear least squares problems. The standard way to solve these linear least squares subproblems is to use the normal equations, which inherit special tensor structure that can be exploited for computational efficiency. However, the normal equations are sensitive to numerical ill-conditioning, which can compromise the results of the decomposition. In this paper, we develop versions of the CP-ALS algorithm using the QR decomposition and the singular value decomposition, which are more numerically stable than the normal equations, to solve the linear least squares problems. Our algorithms utilize the tensor structure of the CP-ALS subproblems efficiently, have the same complexity as the standard CP-ALS algorithm when the input is dense and the rank is small, and are shown via examples to produce more stable results when ill-conditioning is present. Our MATLAB implementation achieves the same running time as the standard algorithm for small ranks, and we show that the new methods can obtain lower approximation error.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Tensor network representation of non-abelian gauge theory coupled to reduced staggered fermions

We show how to construct a tensor network representation of the path integral for reduced staggered fermions coupled to a non-abelian gauge field in two dimensions. The resulting formulation is both memory and computation efficient because reduced staggered fermions can be represented in terms of a minimal number of tensor indices while the gauge sector can be approximated using Gaussian quadrature with a truncation. Numerical results obtained using the Grassmann TRG algorithm are shown for the case of SU(2) lattice gauge theory and compared to Monte Carlo results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Divide and conquer: Learning chaotic dynamical systems with multistep penalty neural ordinary differential equations

Forecasting high-dimensional dynamical systems is a fundamental challenge in various fields, such as geosciences and engineering. Neural Ordinary Differential Equations (NODEs), which combine the power of neural networks and numerical solvers, have emerged as a promising algorithm for forecasting complex nonlinear dynamical systems. However, classical techniques used for NODE training are ineffective for learning chaotic dynamical systems. In this work, we propose a novel NODE-training approach that allows for robust learning of chaotic dynamical systems. Here, our method addresses the challenges of non-convexity and exploding gradients associated with underlying chaotic dynamics. Training data trajectories from such systems are split into multiple, non-overlapping time windows. In addition to the deviation from the training data, the optimization loss term further penalizes the discontinuities of the predicted trajectory between the time windows. The window size is selected based on the fastest Lyapunov time scale of the system. Multi-step penalty(MP) method is first demonstrated on Lorenz equation, to illustrate how it improves the loss landscape and thereby accelerates the optimization convergence. MP method can optimize chaotic systems in a manner similar to least-squares shadowing with significantly lower computational costs. Our proposed algorithm, denoted the Multistep Penalty NODE, is applied to chaotic systems such as the Kuramoto-Sivashinsky equation, the two-dimensional Kolmogorov flow, and ERA5 reanalysis data for the atmosphere. It is observed that MP-NODE provide viable performance for such chaotic systems, not only for short-term trajectory predictions but also for invariant statistics that are hallmarks of the chaotic nature of these dynamics.

Chaotic dynamical systems↗

DOE OSTI2023

A conservative Galerkin solver for the quasilinear diffusion model in magnetized plasmas

We propose a conservative Galerkin scheme for the quasilinear model in three-dimensional momentum space and three-dimensional spectral space, with cylindrical symmetry. We construct an unconditionally conservative weak form and use a discretization that preserves conservation properties independent of the wave emission probability. The discrete operators, combined with a consistent quadrature rule, preserve all the conservation laws rigorously. The proposed scheme is quite general: it works for both relativistic and non-relativistic systems, for both magnetized and unmagnetized plasmas, and even for problems with time-dependent dispersion relations. We represent the particle distribution by continuous basis functions and use discontinuous basis functions for the wave spectral energy density, which enables the application of a positivity-preserving technique. We adopt the marching simplex algorithm, designed initially for computer graphics, for numerical integration on the resonance manifold. Furthermore, the numerical examples with a bump-on-tail initial configuration show how the unstable waves produce strong momentum space diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗