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NASA NTRS2016

Computational Role of Tunneling in a Programmable Quantum Annealer

Quantum tunneling is a phenomenon in which a quantum state tunnels through energy barriers above the energy of the state itself. Tunneling has been hypothesized as an advantageous physical resource for optimization. Here we present the first experimental evidence of a computational role of multiqubit quantum tunneling in the evolution of a programmable quantum annealer. We developed a theoretical model based on a NIBA Quantum Master Equation to describe the multi-qubit dissipative cotunneling effects under the complex noise characteristics of such quantum devices.We start by considering a computational primitive, the simplest non-convex optimization problem consisting of just one global and one local minimum. The quantum evolutions enable tunneling to the global minimum while the corresponding classical paths are trapped in a false minimum. In our study the non-convex potentials are realized by frustrated networks of qubit clusters with strong intra-cluster coupling. We show that the collective effect of the quantum environment is suppressed in the critical phase during the evolution where quantum tunneling decides the right path to solution. In a later stage dissipation facilitates the multiqubit cotunneling leading to the solution state. The predictions of the model accurately describe the experimental data from the D-WaveII quantum annealer at NASA Ames. In our computational primitive the temperature dependence of the probability of success in the quantum model is opposite to that of the classical paths with thermal hopping. Specially, we provide an analysis of an optimization problem with sixteen qubits,demonstrating eight qubit cotunneling that increases success probabilities. Furthermore, we report results for larger problems with up to 200 qubits that contain the primitive as subproblems.

hard problems↗

DOE OSTI2023

Optimization with Neural Network Feasibility Surrogates: Formulations and Application to Security-Constrained Optimal Power Flow

In many areas of constrained optimization, representing all possible constraints that give rise to an accurate feasible region can be difficult and computationally prohibitive for online use. Satisfying feasibility constraints becomes more challenging in high-dimensional, non-convex regimes which are common in engineering applications. A prominent example that is explored in the manuscript is the security-constrained optimal power flow (SCOPF) problem, which minimizes power generation costs, while enforcing system feasibility under contingency failures in the transmission network. In its full form, this problem has been modeled as a nonlinear two-stage stochastic programming problem. In this work, we propose a hybrid structure that incorporates and takes advantage of both a high-fidelity physical model and fast machine learning surrogates. Neural network (NN) models have been shown to classify highly non-linear functions and can be trained offline but require large training sets. In this work, we present how model-guided sampling can efficiently create datasets that are highly informative to a NN classifier for non-convex functions. We show how the resultant NN surrogates can be integrated into a non-linear program as smooth, continuous functions to simultaneously optimize the objective function and enforce feasibility using existing non-linear solvers. Overall, this allows us to optimize instances of the SCOPF problem with an order of magnitude CPU improvement over existing methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2013

Method and Apparatus for Powered Descent Guidance

A method and apparatus for landing a spacecraft having thrusters with non-convex constraints is described. The method first computes a solution to a minimum error landing problem for a convexified constraints, then applies that solution to a minimum fuel landing problem for convexified constraints. The result is a solution that is a minimum error and minimum fuel solution that is also a feasible solution to the analogous system with non-convex thruster constraints.

Acikmese, Behcet↗

DOE OSTI2023

Protection Against Graph-Based False Data Injection Attacks on Power Systems

Graph signal processing (GSP) has emerged as a powerful tool for practical network applications, including power system monitoring. By representing power system voltages as smooth graph signals, recent research has focused on developing GSP-based methods for state estimation, attack detection, and topology identification. Included, efficient methods have been developed for detecting false data injection (FDI) attacks, which until now were perceived as non-smooth with respect to the graph Laplacian matrix. Consequently, these methods may not be effective against smooth FDI attacks. In this paper, we propose a graph FDI (GFDI) attack that minimizes the Laplacian-based graph total variation (TV) under practical constraints. In addition, we develop a low-complexity algorithm that solves the non-convex GDFI attack optimization problem using ell_1-norm relaxation, the projected gradient descent (PGD) algorithm, and the alternating direction method of multipliers (ADMM). We then propose a protection scheme that identifies the minimal set of measurements necessary to constrain the GFDI output to high graph TV, thereby enabling its detection by existing GSP-based detectors. Our numerical simulations on the IEEE-57 bus test case reveal the potential threat posed by well-designed GSP-based FDI attacks. Moreover, we demonstrate that integrating the proposed protection design with GSP-based detection can lead to significant hardware cost savings compared to previous designs of protection methods against FDI attacks.

Morgenstern, Gal↗

DOE OSTI2025

Essential barrier height and a probabilistic approach in characterizing potential landscape

In this work we propose a probabilistic approach to investigate the shape of landscapes of multi-dimensional potential functions. Under a suitable coupling scheme, two copies of the overdamped Langevin dynamics associated with the potential function are coupled, and the coupling times are collected. Assuming a set of intuitive yet technically challenging conditions on the coupling scheme, it is shown that the tail distributions of the coupling times exhibit qualitatively different dependencies on the noise magnitude for single-well versus multi-well potential functions. More specifically, for convex single-well potentials, the negative tail exponent of the coupling time distribution is uniformly bounded away from zero by the convexity parameter and is independent of the noise magnitude. In contrast, for multi-well potentials, the negative tail exponent decreases exponentially as the noise vanishes, with the decay rate governed by the essential barrier height, a quantity introduced in this paper to characterize the non-convex nature of the potential function. Numerical investigations are conducted for a variety of examples, including the Rosenbrock function, interacting particle systems, and loss functions arising in artificial neural networks. These examples not only illustrate the theoretical results in various contexts but also provide crucial numerical validation of the conjectured assumptions, which are essential to the theoretical analysis yet lie beyond the reach of standard technical tools.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Sequence of polyhedral relaxations for nonlinear univariate functions

Here, given a nonlinear, univariate, bounded, and differentiable function f(x), this article develops a sequence of Mixed Integer Linear Programming (MILP) and Linear Programming (LP) relaxations that converge to the graph of f(x) and its convex hull, respectively. Theoretical convergence of the sequence of relaxations to the graph of the function and its convex hull is established. For nonlinear non-convex optimization problems, the relaxations presented in this article can be used to construct tight MILP and LP relaxations. These MILP and the LP relaxations can also be used with MILP-based and spatial branch-and-bound based global optimization algorithms, respectively.

42 ENGINEERING↗

DOE OSTI2022

Iterative subspace algorithms for finite-temperature solution of Dyson equation

One-particle Green’s functions obtained from the self-consistent solution of the Dyson equation can be employed in the evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used in the traditional quantum chemistry self-consistent algorithms cannot be easily deployed for the Green’s function methods because of a non-convex grand potential functional and a non-idempotent density matrix. Moreover, the optimization problem can become more challenging due to the inclusion of correlation effects, changing chemical potential, and fluctuations of the number of particles. In this paper, we study acceleration techniques to target the self-consistent solution of the Dyson equation directly. We use the direct inversion in the iterative subspace (DIIS), the least-squared commutator in the iterative subspace (LCIIS), and the Krylov space accelerated inexact Newton method (KAIN). We observe that the definition of the residual has a significant impact on the convergence of the iterative procedure. Based on the Dyson equation, we generalize the concept of the commutator residual used in DIIS and LCIIS and compare it with the difference residual used in DIIS and KAIN. The commutator residuals outperform the difference residuals for all considered molecular and solid systems within both GW and GF2. For a number of bond-breaking problems, we found that an easily obtained high-temperature solution with effectively suppressed correlations is a very effective starting point for reaching convergence of the problematic low-temperature solutions through a sequential reduction of temperature during calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Analysis of the ratio of ℓ 1 and ℓ 2 norms in compressed sensing

We study the ratio of ℓ 1 and ℓ 2 norms ( ℓ 1 / ℓ 2 ) as a sparsity-promoting objective in compressed sensing. We first propose a novel criterion that guarantees that an s-sparse signal is the local minimizer of the ℓ 1 / ℓ 2 objective; our criterion is interpretable and useful in practice. We also give the first uniform recovery condition using a geometric characterization of the null space of the measurement matrix, and show that this condition is satisfied for a class of random matrices. We also present analysis on the robustness of the procedure when noise pollutes data. Numerical experiments are provided that compare ℓ 1 / ℓ 2 with some other popular non-convex methods in compressed sensing. Finally, we propose a novel initialization approach to accelerate the numerical optimization procedure. We call this initialization approach support selection, and we demonstrate that it empirically improves the performance of existing ℓ 1 / ℓ 2 algorithms.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Physics augmented machine learning discovery of composition-dependent constitutive laws for 3D printed digital materials

Multi-material 3D printing, particularly through polymer jetting, enables the fabrication of digital materials by mixing distinct photopolymers at the micron scale within a single build to create a composite with tunable mechanical properties. Here, this work presents an integrated experimental and computational investigation into the composition-dependent mechanical behavior of 3D printed digital materials. We experimentally characterize five formulations, combining soft and rigid UV-cured polymers under uniaxial tension and torsion across three strain and twist rates. The results reveal nonlinear and rate-dependent responses that strongly depend on composition. To model this behavior, we develop a physics-augmented neural network (PANN) that combines a partially input convex neural network (pICNN) for learning the composition-dependent hyperelastic strain energy function with a quasi-linear viscoelastic (QLV) formulation for time-dependent response. The pICNN ensures convexity with respect to strain invariants while allowing non-convex dependence on composition. To enhance interpretability, we apply $L_0$ sparsification. For the time-dependent response, we introduce a multilayer perceptron (MLP) to predict viscoelastic relaxation parameters from composition. The proposed model accurately captures the nonlinear, rate-dependent behavior of 3D printed digital materials in both uniaxial tension and torsion, achieving high predictive accuracy for interpolated material compositions. This approach provides a scalable framework for automated, composition-aware constitutive model discovery for multi-material 3D printing.

Constitutive modeling↗

DOE OSTI2025

Optimizing the optimizer for physics-informed neural networks and Kolmogorov-Arnold networks

Physics-Informed Neural Networks (PINNs) have revolutionized the computation of PDE solutions by integrating partial differential equations (PDEs) into the neural network’s training process as soft constraints, becoming an important component of the scientific machine learning (SciML) ecosystem. More recently, physics-informed Kolmogorv-Arnold networks (PIKANs) have also shown to be effective and comparable in accuracy with PINNs. In their current implementation, both PINNs and PIKANs are mainly optimized using first-order methods like Adam, as well as quasi-Newton methods such as BFGS and its low-memory variant, L-BFGS. However, these optimizers often struggle with highly nonlinear and non-convex loss landscapes, leading to challenges such as slow convergence, local minima entrapment, and (non)degenerate saddle points. In this study, we investigate the performance of Self- Scaled BFGS (SSBFGS), Self-Scaled Broyden (SSBroyden) methods and other advanced quasi-Newton schemes, including BFGS and L-BFGS with different line search strategies. These methods dynamically rescale updates based on historical gradient information, thus enhancing training efficiency and accuracy. We systematically compare these optimizers – using both PINNs and PIKANs – on key challenging PDEs, including the Burgers, Allen-Cahn, Kuramoto-Sivashinsky, Ginzburg-Landau, and Stokes equations. Additionally, we evaluate the performance of SSBFGS and SSBroyden for Deep Operator Network (DeepONet) architectures, demonstrating their effectiveness for data-driven operator learning. Our findings provide state-of-the-art results with orders-of-magnitude accuracy improvements without the use of adaptive weights or any other enhancements typically employed in PINNs. More broadly, our work reveal insights into the effectiveness of quasi-Newton optimization strategies in significantly improving the convergence and accurate generalization of PINNs and PIKANs.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Networked Microgrid Topology Reconfiguration to Promote Fairness in Proactive Load Shedding

Increasing occurrences of natural disasters and grid emergency events consistently challenge the safe and reliable operations of power systems. During such emergency situations, system operators may proactively shed load to mitigate risks. However, uncoordinated implementation of load shedding may disrupt electricity supply and even lead to cascading failures. Meanwhile, it is crucial to address potential biases affecting different customers when executing load shedding. This paper addresses the dynamic topology reconfiguration problem for networked microgrids with distributed energy resources under emergency conditions. Specifically, we propose a novel rolling-horizon optimization model that integrates fairness-aware constraints into the networked microgrid topology reconfiguration. Unlike existing approaches that focus solely on efficiency or apply fairness considerations in static settings, our method explicitly incorporates temporal fairness constraints to restrict repeated or excessive load curtailment for load blocks. Moreover, the fairness-aware constraints are specifically developed for the context of dynamic networked microgrid topology reconfiguration, and are designed to be convex or amenable to linear reformulations, which offers a more tractable alternative to traditional models with non-convex formulations. Numerical studies on a modified IEEE 13-bus system and a larger-sized SMART-DS networked microgrid system demonstrate the performance of the proposed algorithm towards more fairness-aware networked microgrid topology reconfiguration decision-making.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2002

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows

Accurate numerical simulations of complex multiscale compressible viscous flows, especially high speed turbulence combustion and acoustics, demand high order schemes with adaptive numerical dissipation controls. Standard high resolution shock-capturing methods are too dissipative to capture the small scales and/or long-time wave propagations without extreme grid refinements and small time steps. An integrated approach for the control of numerical dissipation in high order schemes for the compressible Euler and Navier-Stokes equations has been developed and verified by the authors and collaborators. These schemes are suitable for the problems in question. Basically, the scheme consists of sixth-order or higher non-dissipative spatial difference operators as the base scheme. To control the amount of numerical dissipation, multiresolution wavelets are used as sensors to adaptively limit the amount and to aid the selection and/or blending of the appropriate types of numerical dissipation to be used. Magnetohydrodynamics (MHD) waves play a key role in drag reduction in highly maneuverable high speed combat aircraft, in space weather forecasting, and in the understanding of the dynamics of the evolution of our solar system and the main sequence stars. Although there exist a few well-studied second and third-order high-resolution shock-capturing schemes for the MHD in the literature, these schemes are too diffusive and not practical for turbulence/combustion MHD flows. On the other hand, extension of higher than third-order high-resolution schemes to the MHD system of equations is not straightforward. Unlike the hydrodynamic equations, the inviscid MHD system is non-strictly hyperbolic with non-convex fluxes. The wave structures and shock types are different from their hydrodynamic counterparts. Many of the non-traditional hydrodynamic shocks are not fully understood. Consequently, reliable and highly accurate numerical schemes for multiscale MHD equations pose a great challenge to algorithm development. In addition, controlling the numerical error of the divergence free condition of the magnetic fields for high order methods has been a stumbling block. Lower order methods are not practical for the astrophysical problems in question. We propose to extend our hydrodynamics schemes to the MHD equations with several desired properties over commonly used MHD schemes.

Sjoegreen, Bjoern↗

DOE OSTI2023

On the convexity of phase-field fracture formulations: Analytical study and comparison of various degradation functions

Efficient and accurate fracture modeling is of great importance in applications where catastrophic outcomes under extreme scenarios are possible. The phase-field (PF) approach to fracture received significant attention over the past decade, due to its capability to capture complicated fracture patterns (e.g., crack merging and branching). Specifically, crack initiation and propagation are modeled via minimization of the total energy functional, which is regularized with the aid of a phase field. Despite the promising results and modeling capabilities of the PF method in many applications, the solution of fracture problems remains computationally challenging mainly due to the non-convexity of the total energy functional with respect to the combined unknown (phase field and displacement) fields. Understanding the effects of their coupling on convexity is crucial in order to address frequently encountered hurdles in fracture modeling (e.g., inefficient solvers and non-physical crack nucleation). In this paper, we develop convexity criteria for a wide class of PF fracture formulations. For this class of formulations, the second variation of the total energy functional is expressed in terms of Hessian matrices (evaluated at individual material points). Depending on the choice of geometric crack functions and degradation functions, we classify the formulations into three categories and analytically study each one separately. To study the sign of the second variation, we derive inequalities which are satisfied at material points when the Hessian matrix is locally positive semi-definite. These inequalities provide objective criteria for comparing degradation functions. Finally, the applicability of the proposed convexity criteria is demonstrated in the context of a one-dimensional problem, solved using a conventional monolithic solver.

97 MATHEMATICS AND COMPUTING↗

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 OSTI2025

Multi-plane moment-of-fluid interface reconstruction in 3D

Moment-of-fluid (MOF) methods for interface reconstruction approximate the region occupied by material in each mesh element only through reference to its geometric moments. Here, we present a 3D MOF method that represents the material (POM) in each cell as the convex intersection of the cell and multiple half-spaces, each selected to minimize the least-squares error between computed moments of the approximated material and provided reference moments. This optimization problem is highly non-linear and non-convex, making the numerical result very sensitive to the initial guess. To create an effective initial guess in each cell, we construct an ellipsoid from 0th–2nd order reference moments such that its shape corresponds with that of the POM. Within this ellipsoid we inscribe a polyhedron, and initialize the minimization problem with the half-spaces defined by each of its faces. The inscribed polyhedron has minimally 4 faces, and using up to 3rd order moments permits optimization over up to 20 unknown values. We therefore define MOF methods that utilize 4, 5, or 6 half-spaces, correspondingly initialized with the faces of a single inscribed tetrahedron, triangular prism, or hexahedron. Stability of the non-linear optimization is further improved with a prepossessing step that normalizes the reference moments according to the axes of the reference ellipsoid. Using this approach, the non-linear least-squares solver reliably converges to a near-global minimum from a single initial guess. We demonstrate accuracy and robustness using single-cell and multi-cell examples over a wide spectrum of geometry. In particular, we demonstrate our ability to exactly reproduce several important and complex features defined by up to four half-spaces, such as corners, filaments, filament tips, and embedded material in the cell.

3D interface reconstruction↗

DOE OSTI2024

ACOPF Transmission Switching Using Open-Source MINLP Solvers

The optimal transmission switching (OTS) problem with AC physics represents a mixed integer non-linear non-convex optimization problem which can provide benefits to transmission level power system operations. In this paper we benchmark a set of open-source mixed integer non-linear programming (MINLP) solvers on the OTS problem with AC physics using the pglib set of power system test cases. Results characterizing the performance of the different solvers are reported and discussed.

ACOPF↗

NASA NTRS2002

The Delta x B = 0 Constraint Versus Minimization of Numerical Errors in MHD Simulations

The MHD equations are a system of non-strictly hyperbolic conservation laws. The non-convexity of the inviscid flux vector resulted in corresponding Jacobian matrices with undesirable properties. It has previously been shown by Powell et al. (1995) that an 'almost' equivalent MHD system in non-conservative form can be derived. This non-conservative system has a better conditioned eigensystem. Aside from Powell et al., the MHD equations can be derived from basic principles in either conservative or non-conservative form. The Delta x B = 0 constraint of the MHD equations is only an initial condition constraint, it is very different from the incompressible Navier-Stokes equations in which the divergence condition is needed to close the system (i.e., to have the same number of equations and the same number of unknown). In the MHD formulations, if Delta x B = 0 initially, all one needs is to construct appropriate numerical schemes that preserve this constraint at later time evolutions. In other words, one does not need the Delta x B condition to close the MHD system. We formulate our new scheme together with the Cargo & Gallice (1997) form of the MHD approximate Riemann solver in curvilinear grids for both versions of the MHD equations. A novel feature of our new method is that the well-conditioned eigen-decomposition of the non-conservative MHD equations is used to solve the conservative equations. This new feature of the method provides well-conditioned eigenvectors for the conservative formulation, so that correct wave speeds for discontinuities are assured. The justification for using the non-conservative eigen-decomposition to solve the conservative equations is that our scheme has a better control of the numerical error associated with the divergence of the magnetic condition. Consequently, computing both forms of the equations with the same eigen-decomposition is almost equivalent. It will be shown that this approach, using the non-conservative eigensystem when solving the conservative equations, also works well in the context of standard shock-capturing schemes.

Yee, H. C.↗

NASA NTRS2002

The Delta(dot) B = O Constraint vs. Minimization of Numerical Errors in MHD Simulations

The MHD equations are a system of non-strictly hyperbolic conservation laws. The non-convexity of the inviscid flux vector resulted in corresponding Jacobian matrices with undesirable properties. On the other hand, the MHD equations can be derived from basic principles in either conservative or non-conservative form. The non-conservative system has a better conditioned eigensystem. The Delta(dot)B = 0 constraint of the A4HD equations is only an initial condition constraint. One does not need the Delta(dot)B condition to close the MHD system. We formulate our new low dissipative high order scheme together with the Cargo & Gallice (1997) form of the MHD approximate Riemann solver in curvilinear grids for both versions of the MHD equations. A novel feature of our new method is that the well-conditioned eigen-decomposition of the non-conservative MHD equations is used to solve the conservative equations. This new feature of the method provides well-conditioned eigenvectors for the conservative formulation, so that correct wave speeds for discontinuities are assured. The justification for using the non-conservative eigen-decomposition to solve the conservative equations is that our scheme has a better control of the numerical error associated with the Delta(dot)B condition. Consequently, computing both forms of the equations with the same eigen-decomposition is almost equivalent. It will be shown that this approach, using the non-conservative eigensystem when solving the conservative equations, also works well in the context of standard shock-capturing schemes.

Yee, H. C.↗