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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

hypredrive: high-level interface for solving linear systems with hypre

This software introduces a high-level interface designed to simplify solving linear systems using hypre, a renowned library for such computational challenges. It is crafted to be accessible and user-friendly, making the powerful capabilities of hypre available to a broader audience without requiring in-depth technical knowledge. The interface is characterized by its use of YAML for input, a format celebrated for its structured yet straightforward readability. This choice ensures that users can easily configure the software to meet their specific needs. Additionally, the software boasts an intuitive API that encapsulates hypre's functionalities, making it easier for users to interact with the process of solving linear systems. It is particularly beneficial for prototyping, offering a quick and efficient means to test various solver and preconditioner configurations. Furthermore, the software allows for the creation of an offline testing framework in which predefined linear systems are read from files and benchmarked with user-defined solution strategies. This makes it an invaluable tool for developers and researchers exploring and validating their computational models. Overall, the software serves as a bridge, bringing the advanced computational capabilities of hypre closer to users who may need more specialized technical expertise, thereby facilitating innovation and exploration in the field of numerical linear algebra.

Paludetto Magri, Victor↗
DOE OSTI2025

Ipopt Interface to Re::Solve Linear Solver

The software provides Ipopt optimization package an interface to the Re::Solve linear solver library. Re::Solve features GPU-resident direct and iterative linear solvers that could be used to accelerate optimization computations.

Alam, Maksudul [Oak Ridge National Laboratory (ORN↗
DOE OSTI2024

Learning Only on Boundaries: A Physics-Informed Neural Operator for Solving Parametric Partial Differential Equations in Complex Geometries

Recently, deep learning surrogates and neural operators have shown promise in solving partial differential equations (PDEs). However, they often require a large amount of training data and are limited to bounded domains. In this work, we present a novel physics-informed neural operator method to solve parameterized boundary value problems without labeled data. By reformulating the PDEs into boundary integral equations (BIEs), we can train the operator network solely on the boundary of the domain. This approach reduces the number of required sample points from $O(N^d)$ to $O(N^{d-1}$), where $d$ is the domain’s dimension, leading to a significant acceleration of the training process. Additionally, our method can handle unbounded problems, which are unattainable for existing physics-informed neural networks (PINNs) and neural operators. Finally, our numerical experiments show the effectiveness of parameterized complex geometries and unbounded problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Solving multiphysics-based inverse problems with learned surrogates and constraints

Abstract Solving multiphysics-based inverse problems for geological carbon storage monitoring can be challenging when multimodal time-lapse data are expensive to collect and costly to simulate numerically. We overcome these challenges by combining computationally cheap learned surrogates with learned constraints. Not only does this combination lead to vastly improved inversions for the important fluid-flow property, permeability, it also provides a natural platform for inverting multimodal data including well measurements and active-source time-lapse seismic data. By adding a learned constraint, we arrive at a computationally feasible inversion approach that remains accurate. This is accomplished by including a trained deep neural network, known as a normalizing flow, which forces the model iterates to remain in-distribution, thereby safeguarding the accuracy of trained Fourier neural operators that act as surrogates for the computationally expensive multiphase flow simulations involving partial differential equation solves. By means of carefully selected experiments, centered around the problem of geological carbon storage, we demonstrate the efficacy of the proposed constrained optimization method on two different data modalities, namely time-lapse well and time-lapse seismic data. While permeability inversions from both these two modalities have their pluses and minuses, their joint inversion benefits from either, yielding valuable superior permeability inversions and CO 2 plume predictions near, and far away, from the monitoring wells.

Yin, Ziyi (ORCID:0000000250248771)↗
DOE OSTI2025

Designing a Framework for Solving Multiobjective Simulation Optimization Problems

Multiobjective simulation optimization (MOSO) problems are optimization problems with multiple conflicting objectives, where evaluation of at least one of the objectives depends on a black-box numerical code or real-world experiment, which we refer to as a simulation. Whereas an extensive body of research is dedicated to developing new algorithms and methods for solving these and related problems, it is challenging and time-consuming to integrate these techniques into real-world production-ready solvers. This is partly because of the diversity and complexity of modern state-of-the-art MOSO algorithms and methods and partly because of the complexity and specificity of many real-world problems and their corresponding computing environments. The complexity of this problem is only compounded when introducing potentially complex and/or domain-specific surrogate-modeling techniques, problem formulations, design spaces, and data acquisition functions. Here, this paper carefully surveys the current state of the art in MOSO algorithms, techniques, and solvers, as well as problem types and computational environments where MOSO is commonly applied. We then present several key challenges in the design of a parallel multiobjective simulation optimization framework (ParMOO) and how they have been addressed. Finally, we provide two case studies demonstrating how customized ParMOO solvers can be quickly built and deployed to solve real-world MOSO problems.

engineering design optimization↗
DOE OSTI2023

Applying Physics-Informed Neural Networks to Solve Navier–Stokes Equations for Laminar Flow around a Particle

In recent years, Physics-Informed Neural Networks (PINNs) have drawn great interest among researchers as a tool to solve computational physics problems. Unlike conventional neural networks, which are black-box models that “blindly” establish a correlation between input and output variables using a large quantity of labeled data, PINNs directly embed physical laws (primarily partial differential equations) within the loss function of neural networks. By minimizing the loss function, this approach allows the output variables to automatically satisfy physical equations without the need for labeled data. The Navier–Stokes equation is one of the most classic governing equations in thermal fluid engineering. This study constructs a PINN to solve the Navier–Stokes equations for a 2D incompressible laminar flow problem. Flows passing around a 2D circular particle are chosen as the benchmark case, and an elliptical particle is also examined to enrich the research. The velocity and pressure fields are predicted by the PINNs, and the results are compared with those derived from Computational Fluid Dynamics (CFD). Additionally, the particle drag force coefficient is calculated to quantify the discrepancy in the results of the PINNs as compared to CFD outcomes. The drag coefficient maintained an error within 10% across all test scenarios.

Hu, Beichao (ORCID:0009000163215151)↗
DOE OSTI2021

Solving the $k$-Sparse Eigenvalue Problem with Reinforcement Learning

We examine the possibility of using a reinforcement learning (RL) algorithm to solve large-scale eigenvalue problems in which the desired the eigenvector can be approximated by a sparse vector with at most k nonzero elements, where k is relatively small compare to the dimension of the matrix to be partially diagonalized. Here, this type of problem arises in applications in which the desired eigenvector exhibits localization properties and in large-scale eigenvalue computations in which the amount of computational resource is limited. When the positions of these nonzero elements can be determined, we can obtain the k-sparse approximation to the original problem by computing eigenvalues of a k × k submatrix extracted from k rows and columns of the original matrix. We review a previously developed greedy algorithm for incrementally probing the positions of the nonzero elements in a k-sparse approximate eigenvector and show that the greedy algorithm can be improved by using an RL method to refine the selection of k rows and columns of the original matrix. We describe how to represent states, actions, rewards and policies in an RL algorithm designed to solve the k-sparse eigenvalue problem and demonstrate the effectiveness of the RL algorithm on two examples originating from quantum many-body physics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Classical-Quantum Algorithm for Solving Stochastic Programs

Stochastic programming provides a rigorous mathematical framework for making decisions under uncertainty in a risk-aware manner. Two-stage stochastic programming is, perhaps, the simplest form of this framework. Here the first-stage variables represent decisions that must be made "here and now" in the face of uncertainty, while the second-stage variables are decisions made after uncertain events. However, the broad adoption of stochastic programming has been hindered by computational challenges caused by the two-stage stochastic programming formulation which requires solving an ensemble of optimization problems. Using quantum amplitude estimation (QAE), quantum computers have shown the theoretic ability to compute expectations with Monte-Carlo methods with quadratically fewer samples than classical methods. In this work, we present a quantum algorithm for computing the expectation term using QAE for given first-stage decisions. Further, we detail methods of computing gradient information from the quantum calculation enabling the application of classical gradient-based optimization techniques. The result is a classical-quantum hybrid method of solving two-stage stochastic programs. These techniques are demonstrated with computational experiments based an engineering optimization problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Battery models, systems, and methods using robust fail-safe iteration free approach for solving differential algebraic equations

Battery models using robust fail-safe iteration free approach for solving Differential Algebraic Equations, and associated systems and methods are disclosed. In one embodiment, a method includes generating a model of the rechargeable battery; determining one or more initial conditions for one or more algebraic variables of the model using a solver; holding differential variables of the model static by a switch function while determining the one or more initial conditions; applying the initial conditions to the model by the switch function; and determining one or more parameters for the rechargeable battery by solving the algebraic and differential equations.

25 ENERGY STORAGE↗
DOE OSTI2021

Solving the Dynamics-Aware Economic Dispatch Problem with the Koopman Operator

The dynamics-aware economic dispatch (DED) problem embeds low-level generator dynamics and operational constraints to enable near real-time scheduling of generation units in a power network. DED produces a more dynamic supervisory control policy than traditional economic dispatch (T-ED) that reduces overall generation costs. However, in contrast to T-ED, DED is a nonlinear, non-convex optimization problem that is computationally prohibitive to solve. We introduce a machine learning-based operator-theoretic approach for solving the DED problem efficiently. Specifically, we develop a novel discrete-time Koopman Operator (KO) formulation that embeds domain information into the structure of the KO to learn high-fidelity approximations of the generator dynamics. Using the KO approximation, the DED problem can be reformulated as a computationally tractable linear program (abbreviated DED-KO). We demonstrate the high solution quality and computational-time savings of the DED-KO model over the original DED formulation on a 9-bus test system.

King, Ethan↗
DOE OSTI2024

HybridSystemsSimulations.jl - Solving the Merchant Collocated Facilities with JuMP

The development of new clean-generation technologies also leads to new plant-level architectures that combine several generation and storage assets behind the point of connection. These co-located generation resources (Hybrid Systems) primarily operate as merchant assets that employ automated market bidding models and internal Energy Management Systems (EMS) to comply with the operator's signals. Formulating an optimal bidding model requires embedding the EMS control model into the bidding algorithm, resulting in a bi-level optimization problem. In this presentation, we first showcase using JuMP to formulate and solve this problem effectively for multiple merchant systems and the bidding outcomes considering different model formulations. Second, the bidding outcomes are later integrated into a PowerSimulations.jl (also built with JuMP) simulation to study the system-level effects of the various merchant bidding and the interactions between market-clearing models and the embedded EMS model. We will showcase simulations conducted in the RTS system considering different levels of merchant hybrid systems participation. The presentation provides the following specific insights on JuMP usage: 1) the Formulation of specialized bi-level problems with custom cuts to solve the merchant hybrid system bidding problem; 2) the integration of a modular model within a complex simulation workflow supported by JuMP in PowerSimulations.jl; 3) Accelerating the solution of power systems operations simulation that employ agent optimization problems using JuMP.

energy markets↗
DOE OSTI2024

Solving a class of infinite-dimensional tensor eigenvalue problems by translational invariant tensor ring approximations

Here, we examine a method for solving an infinite-dimensional tensor eigenvalue problem Hx = λx, where the infinite-dimensional symmetric matrix H exhibits a translational invariant structure. We provide a formulation of this type of problem from a numerical linear algebra point of view and describe how a power method applied to e -Ht is used to obtain an approximation to the desired eigenvector. This infinite-dimensional eigenvector is represented in a compact way by a translational invariant infinite Tensor Ring (iTR). Low rank approximation is used to keep the cost of subsequent power iterations bounded while preserving the iTR structure of the approximate eigenvector. We show how the averaged Rayleigh quotient of an iTR eigenvector approximation can be efficiently computed and introduce a projected residual to monitor its convergence. In the numerical examples, we illustrate that the norm of this projected iTR residual can also be used to automatically modify the time step to ensure accurate and rapid convergence of the power method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Smoky Mountain Data Challenge 2021: An Open Call to Solve Scientific Data Challenges Using Advanced Data Analytics and Edge Computing

The 2021 Smoky Mountains Computational Sciences and Engineering Conference enlists scientists from across Oak Ridge National Laboratory (ORNL) and industry to be data sponsors and help create data analytics and edge computing challenges for eminent datasets in a variety of scientific domains. This work describes the significance of each of the eight datasets and their associated challenge questions. The challenge questions for each dataset were required to cover multiple difficulty levels. An international call for participation was sent to students, asking them to form teams of up to six people and apply novel data analytics and edge computing methods to solve these challenges.

Devineni, Pravallika↗
DOE OSTI2021

Analytic techniques for solving the transport equations in electroweak baryogenesis

We develop an efficient method for solving transport equations, particularly in the context of electroweak baryogenesis. It provides fully-analytical results under mild approximations and can also test semi-analytical results, which are applicable in more general cases. Key elements of our method include the reduction of the second-order differential equations to first order, representing the set of coupled equations as a block matrix of the particle densities and their derivatives, identification of zero modes, and block decomposition of the matrix. We apply our method to calculate the baryon asymmetry of the Universe (BAU) in a Standard Model effective field theory framework of complex Yukawa couplings to determine the sensitivity of the resulting BAU to modifications of various model parameters and rates, and to estimate the effect of the commonly-used thin-wall approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A Scalable Space-Time Domain Decomposition Approach for Solving Large Scale Nonlinear Regularized Inverse Ill Posed Problems in 4D Variational Data Assimilation

We address the development of innovative algorithms designed to solve the strong-constraint Four Dimensional Variational Data Assimilation (4DVar DA) problems in large scale applications. We present a space-time decomposition approach which employs the whole domain decomposition, i.e. both along the spacial and temporal direction in the overlapping case, and the partitioning of both the solution and the operator. Starting from the global functional defined on the entire domain, we get to a sort of regularized local functionals on the set of sub domains providing the order reduction of both the predictive and the Data Assimilation models. The algorithm convergence is developed. Performance in terms of reduction of time complexity and algorithmic scalability is discussed on the Shallow Water Equations on the sphere. The number of state variables in the model, the number of observations in an assimilation cycle, as well as numerical parameters as the discretization step in time and in space domain are defined on the basis of discretization grid used by data available at repository Ocean Synthesis/Reanalysis Directory of Hamburg University.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Solving MaxCut with quantum imaginary time evolution

We introduce a method to solve the MaxCut problem efficiently based on quantum imaginary time evolution (QITE). We employ a linear Ansatz for unitary updates and an initial state involving no entanglement, as well as an imaginary-time-dependent Hamiltonian interpolating between a given graph and a subgraph with two edges excised. We apply the method to thousands of randomly selected graphs with up to fifty vertices. We show that our algorithm exhibits a 93% and above performance converging to the maximum solution of the MaxCut problem for all considered graphs. Our results compare favorably with the performance of classical algorithms, such as the greedy and Goemans–Williamson algorithms. We also discuss the overlap of the final state of the QITE algorithm with the ground state as a performance metric, which is a quantum feature not shared by other classical algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Decomposition Algorithms for Solving NP-hard Problems on a Quantum Annealer

NP-hard problems such as the maximum clique or minimum vertex cover problems, two of Karp’s 21 NP-hard problems, have several applications in computational chemistry, biochemistry and computer network security. Adiabatic quantum annealers can search for the optimum value of such NP-hard optimization problems, given the problem can be embedded on their hardware. However, this is often not possible due to certain limitations of the hardware connectivity structure of the annealer. This paper studies a general framework for a decomposition algorithm for NP-hard graph problems aiming to identify an optimal set of vertices. Our generic algorithm allows us to recursively divide an instance until the generated subproblems can be embedded on the quantum annealer hardware and subsequently solved. Furthermore, the framework is applied to the maximum clique and minimum vertex cover problems, and we propose several pruning and reduction techniques to speed up the recursive decomposition. The performance of both algorithms is assessed in a detailed simulation study.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Neural Network-Based Variational Methods for Solving Quadratic Porous Medium Equations in High Dimensions

Here, in this paper, we propose and study neural network-based methods for solutions of high-dimensional quadratic porous medium equation (QPME). Three variational formulations of this nonlinear PDE are presented: a strong formulation and two weak formulations. For the strong formulation, the solution is directly parameterized with a neural network and optimized by minimizing the PDE residual. It can be proved that the convergence of the optimization problem guarantees the convergence of the approximate solution in the $L^1$ sense. The weak formulations are derived following (Brenier in Examples of hidden convexity in nonlinear PDEs, 2020) which characterizes the very weak solutions of QPME. Specifically speaking, the solutions are represented with intermediate functions who are parameterized with neural networks and are trained to optimize the weak formulations. Extensive numerical tests are further carried out to investigate the pros and cons of each formulation in low and high dimensions. This is an initial exploration made along the line of solving high-dimensional nonlinear PDEs with neural network-based methods, which we hope can provide some useful experience for future investigations.

97 MATHEMATICS AND COMPUTING↗