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DOE OSTI2026

Close-coupling approach to electron scattering with multielectron targets

Momentum-space close coupling calculations of electron scattering require removal of spurious and unphysical solutions. Here, we demonstrate here that removal of these solutions involve regulator operators that enforce Pauli exclusion selection rules in addition to removing spurious solutions. The form of a regular operator for e-H scattering has already been established, but a general extension to the multielectron case has been elusive. Here we present a general method for scattering on multielectron targets, atoms, or molecules, ensuring that the scattering solutions obey Pauli-exclusion selection rules. The regulator operator is obtained by finding the null space vectors of the 𝑁+1 electrons of the projectile and target atom scattering system. We demonstrate that this general procedure reduces to the e-H result and provide examples for He- and Li-like targets as well as guidance for implementation.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

DIAS: A Data-Informed Active Subspace Regularization Framework for Inverse Problems

This paper presents a regularization framework that aims to improve the fidelity of Tikhonov inverse solutions. At the heart of the framework is the data-informed regularization idea that only data-uninformed parameters need to be regularized, while the data-informed parameters, on which data and forward model are integrated, should remain untouched. We propose to employ the active subspace method to determine the data-informativeness of a parameter. The resulting framework is thus called a data-informed (DI) active subspace (DIAS) regularization. Four proposed DIAS variants are rigorously analyzed, shown to be robust with the regularization parameter and capable of avoiding polluting solution features informed by the data. They are thus well suited for problems with small or reasonably small noise corruptions in the data. Furthermore, the DIAS approaches can effectively reuse any Tikhonov regularization codes/libraries. Though they are readily applicable for nonlinear inverse problems, we focus on linear problems in this paper in order to gain insights into the framework. Various numerical results for linear inverse problems are presented to verify theoretical findings and to demonstrate advantages of the DIAS framework over the Tikhonov, truncated SVD, and the TSVD-based DI approaches.

Nguyen, Hai↗

DOE OSTI2025

Improved Bayesian regularization of inverse problems in vibrations and acoustics using noise-only measurements

Here, this paper studies Tikhonov regularization (ridge regression) parameter selection for problems in vibrations and acoustics. The selection method is based on a popular Bayesian method, but it incorporates measurements of sensor noise. The regularization parameter is closely related to the ratio of system input energy to noise energy, so noise measurements inform the inference procedure and improve parameter identification. In cases where standard Bayesian regularization identifies zero as the optimal regularization parameter, noise measurements guarantee a unique nonzero optimum. Sufficient theoretical criteria are developed for this guarantee. The method is verified in even-determined and under-determined configurations in an acoustic source localization simulation and a vibration load identification experiment. It is shown to yield significant improvements over existing empirical Bayesian regularization. Improvements are larger in the even-determined case and smaller in the under-determined case, wherein the inverse solution is less sensitive to the regularization parameter.

42 ENGINEERING↗

DOE OSTI2025

hdsullivan/ResSR

This is the official implementation of ResSR [1]. ResSR is a computationally efficient MSI-SR method that achieves high-quality reconstructions by using a closed-form spectral decomposition along with a spatial residual correction. ResSR applies singular value decomposition to identify correlations across spectral bands, uses pixel-wise computation to upsample the MSI, and then applies a residual correction process to correct the high-spatial frequency components of the upsampled bands. While ResSR is formulated as the solution to a spatially-coupled optimization problem, we use pixel-wise regularization and derive an approximate closed-form solution, resulting in a pixel-wise algorithm with a dramatic reduction in computation that achieves state-of-the-art reconstructions. [1] Duba-Sullivan, H., Reid, E. J., Voisin, S., Bouman, C. A., & Buzzard, G. T. (2024). ResSR: A Computationally Efficient Residual Approach to Super-Resolving Multispectral Images. arXiv preprint arXiv:2408.13225.

Duba-Sullivan, Haley [Oak Ridge National Laborator↗

DOE OSTI2023

Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics

In Born–Oppenheimer molecular dynamics (BOMD) simulations based on the density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative self-consistent field optimization procedure, which, in practice, never is fully converged. The calculated energies and forces are, therefore, only approximate, which may lead to an unphysical energy drift and instabilities. Here, we discuss an alternative shadow BOMD approach that is based on backward error analysis. Instead of calculating approximate solutions for an underlying exact regular Born–Oppenheimer potential, we do the opposite. Instead, we calculate the exact electron density, energies, and forces, but for an underlying approximate shadow Born–Oppenheimer potential energy surface. In this way, the calculated forces are conservative with respect to the approximate shadow potential and generate accurate molecular trajectories with long-term energy stabilities. We show how such shadow Born–Oppenheimer potentials can be constructed at different levels of accuracy as a function of the integration time step, δt, from the constrained minimization of a sequence of systematically improvable, but approximate, shadow energy density functionals. For each energy functional, there is a corresponding ground state Born–Oppenheimer potential. These pairs of shadow energy functionals and potentials are higher-level generalizations of the original “zeroth-level” shadow energy functionals and potentials used in extended Lagrangian BOMD. The proposed shadow energy functionals and potentials are useful only within this extended dynamical framework, where also the electronic degrees of freedom are propagated as dynamical field variables together with the atomic positions and velocities. The theory is quite general and can be applied to MD simulations using approximate DFT, Hartree–Fock, or semi-empirical methods, as well as to coarse-grained flexible charge models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Complement to thermodynamics of dyonic Taub-NUT-AdS spacetime

We examine the thermodynamics of Euclidean dyonic Taub-Nut/Bolt-AdS 4 black holes for a variety of horizon geometries to understand how gauge field regularity conditions influence the thermodynamic relations. We find several distinct features that distinguish the NUT-charged case from its dyonic Reissner-Nordstrom counterpart. For the Nut solution, the gauge field vanishes at the horizon and so regularity is ensured. For the Bolt solution we find that the norm of the gauge field is required to vanish at the horizon in order to satisfy both regularity and the first law of thermodynamics. This regularity condition yields a constraint on the electric and magnetic charges and so reduces cohomogeneity of the system; for spherical horizons, the regularity condition removing the Misner string singularity further reduces cohomogeneity. We observe that bolt solutions with increasing electric charge have positive heat capacity, but upon turning on the magnetic charge to make the solution dyonic, we find that the properties of the uncharged one are retained, having both positive and negative heat capacity. We also study the extremal Bolt solution, finding that Misner string disappears at the horizon in the zero temperature limit. We find that the extremal solution has finite-temperature-like behaviour, with the electric potential playing a role similar to temperature.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Nonsingular black holes as dark matter

It is commonly assumed that low-mass primordial black holes cannot constitute a significant fraction of the dark matter in our universe due to their predicted short lifetimes from the conventional Hawking radiation and evaporation process. Assuming physical black holes are nonsingular—likely due to quantum gravity or other high-energy physics—we demonstrate that a large class of nonsingular black holes have finite evaporation temperatures. This can lead to slowly evaporating low-mass black holes or to remnant mass states that circumvent traditional evaporation constraints. As a proof of concept, we explore the limiting curvature hypothesis and the evaporation process of a nonsingular black hole solution in two-dimensional dilaton gravity. We identify generic features of the radiation profile and compare them with known regular black holes, such as the Bardeen solution in four dimensions. Remnant masses are proportional to the fundamental length scale, and we argue that slowly evaporating low-mass nonsingular black holes, or remnants, are viable dark matter candidates. Published by the American Physical Society 2025

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Development of Modified Perturbation Solutions to the One-Phase Stefan Problems With a Convective Boundary

The classical Stefan problem is used to track the moving solid-liquid interface during the freezing process. Perturbation theory has often been applied to find an approximate analytical solution due to the nonlinearity of the moving interface. However, the Stefan number (i.e., the sensible over latent heat) must be small and usually less than 0.01 to assume the perturbation expansion, which in turn limits the thermal engineering applications. In this study, a modified perturbation solution is developed by adding a correction term after the leading-order solution to be valid for a much wider range of Stefan numbers (i.e., 0.01 less than or equal to Ste less than or equal to 1). Specifically, a one-phase Stefan problem is first formulated subjected to a convective boundary in the Cartesian, cylindrical, and spherical coordinate systems for inward solidification. The leading-order solution is calculated based on the regular perturbation theory, while the correction term is obtained using the Monte-Carlo method and a multi-variant regression. Results show that the correction term has a linear relationship with the Stefan number and is not significantly influenced by the Biot number. The proposed modified perturbation solution can accurately and rapidly predict the nonlinear moving interface motion for the freezing process.

DIRECT ENERGY CONVERSION,MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Evaporative coolers and wildfire smoke exposure: a climate justice issue in hot, dry regions

Low-income families in dry regions, including in the Southwestern United States, frequently cool their homes with evaporative ("swamp") coolers (ECs). While inexpensive and energy efficient compared to central air conditioners, ECs pull unfiltered outdoor air into the home, creating a health hazard to occupants when wildfire smoke and heat events coincide. A community-engaged research project to reduce wildfire smoke in homes was conducted in California's San Joaquin Valley in homes of Spanish-speaking agricultural workers. A total of 88 study participants with ECs were asked about their level of satisfaction with their EC and their willingness to pay for air filtration. About 47% of participants reported dissatisfaction with their EC, with the most frequently reported reason being that it brings in dust and air pollution. Participants were highly satisfied with air cleaners and air filters that were offered to them free-of-charge. However, a willingness to pay analysis showed that air filtration solutions would not be adopted without significant subsidies; furthermore, air filtration would be an ongoing cost to participants due to the need to regularly replace filters. Short-term filtration solutions for EC users are feasible to implement and may reduce smoke exposure during wildfire events. Such solutions would need to be offered at low-or no-cost to reduce barriers to adoption. Longer term solutions include prioritizing homes with ECs in wildfire smoke exposed regions for replacement with air cooling technologies that provide clean air. Because ECs are disproportionately in low-income homes, addressing smoke intrusion through these devices is an environmental justice issue.

Solomon, Gina M↗

DOE OSTI2022

Deblurring galaxy images with Tikhonov regularization on magnitude domain

Abstract We propose a regularization-based deblurring method that works efficiently for galaxy images. The spatial resolution of a ground-based telescope is generally limited by seeing conditions and is much worse than space-based telescopes. This circumstance has generated considerable research interest in the restoration of spatial resolution. Since image deblurring is a typical inverse problem and often ill-posed, solutions tend to be unstable. To obtain a stable solution, much research has adopted regularization-based methods for image deblurring, but the regularization term is not necessarily appropriate for galaxy images. Although galaxies have an exponential or Sérsic profile, the conventional regularization assumes the image profiles to behave linearly in space. The significant deviation between the assumption and real situations leads to blurring of the images and smoothing out the detailed structures. Clearly, regularization on logarithmic domain, i.e., magnitude domain, should provide a more appropriate assumption, which we explore in this study. We formulate a problem of deblurring galaxy images by an objective function with a Tikhonov regularization term on a magnitude domain. We introduce an iterative algorithm minimizing the objective function with a primal–dual splitting method. We investigate the feasibility of the proposed method using simulation and observation images. In the simulation, we blur galaxy images with a realistic point spread function and add both Gaussian and Poisson noise. For the evaluation with the observed images, we use galaxy images taken by the Subaru HSC-SSP. Both of these evaluations show that our method successfully recovers the spatial resolution of the deblurred images and significantly outperforms the conventional methods. The code is publicly available from the GitHub 〈https://github.com/kzmurata-astro/PSFdeconv_amag〉.

Murata, Kazumi↗

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 OSTI2021

Physics-Informed Neural Network Method for Forward and Backward Advection-Dispersion Equations

Advection-dispersion equations (ADEs) are commonly used to describe transport phenomena in porous media. Even though mature discretization-based numerical methods for ADEs exist, some challenges still remain, especially when it comes to solving advection-dominated forward ADEs and diffusion-dominated backward ADEs. The latter problem usually arises in the source identification context and leads to numerically unstable grid-based solutions that require a form of regularization or should be treated as an inverse problem that is computationally more expensive because it requires solving the forward problem multiple times. In this study, we propose a discretization-free approach based on the physics-informed neural network (PINN) method for solving coupled ADE and Darcy flow equations with space-dependent hydraulic conductivity. In this approach, the hydraulic conductivity, hydraulic head, and concentration fields are approximated with deep neural networks (DNNs). We assume that the conductivity field is given by its values on a grid, and we use these values to train the conductivity DNN. The head and concentration DNNs are trained by minimizing the residuals of the flow equation and ADE and using the initial and boundary conditions as additional constraints. The PINN method is applied to one- and two-dimensional forward ADE problems, where its performance for various P\'{e}clet numbers ($Pe$) is compared with the analytical and numerical solutions. We find that the PINN method is accurate with errors of less than 1\% and outperforms some conventional discretization-based methods for $Pe$ larger that 100. Next, we demonstrate that the PINN method remains accurate for the backward ADEs, with the relative errors in most cases staying under 5\% compared to the reference concentration field. Finally, we show that when available, the concentration measurements can be easily incorporated in the PINN method and significantly improve (by more than 50\% in the considered cases) the accuracy of the PINN solution of the backward ADE.

He, Qizhi↗

DOE OSTI2022

Regularizing Invertible Neural Networks for Airfoil Design Through Dimension Reduction

This work examines how dimension reduction can improve the performance of invertible neural networks (INN) for airfoil design. Design workflows are typically expensive, relying on many evaluations of high fidelity computational fluid dynamics (CFD) models. Furthermore, the inverse design problem is typically ill-posed. That is, multiple valid solutions exist that satisfy the design criteria. Regularization can reduce this inverse design space and simplify the problem. We study the use of subspace-based input dimension reduction to act as a regularizer for the INN model and improve the recovery of new airfoil shapes with desired performance characteristics. We find that the dimension reduction identifies two dominant modes, relating to airfoil thickness and camber, that optimally determine the airfoil's aerodynamics. We demonstrate the capability of the proposed INN model to generate 100 airfoils that satisfy the specific aerodynamic and structural characteristics.

airfoil design↗

DOE OSTI2020

Classical double copy of nonsingular black holes

We apply the classical double copy procedure to a class of regular, non-singular black hole solutions. We give several examples, paying particular attention to a string-theory-corrected black hole solution emerging from T-duality. Non-perturbative stringy corrections introduce an ultraviolet (UV) zero-point length cutoff which results in non-singular black hole spacetimes. Apart from the UV regulator, the solution is equivalent to the Bardeen black hole spacetime. We extend this solution to include an asymptotic de Sitter background. All Yang-Mills field theory quantities associated with the double copy are well-behaved and finite for all values of parameters. Furthermore, we present a thorough analysis of the black hole horizon structure, additionally uncovering a simple yet new connection between horizons on the gravity side and electric fields on the gauge theory side of the double copy.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Where did the tumor start? An inverse solver with sparse localization for tumor growth models

In this work, we present a numerical scheme for solving an inverse problem for parameter estimation in tumor growth models for glioblastomas, a form of aggressive primary brain tumor. The growth model is a reaction–diffusion partial differential equation (PDE) for the tumor concentration. We use a PDE-constrained optimization formulation for the inverse problem. The unknown parameters are the reaction coefficient (proliferation), the diffusion coefficient (infiltration), and the initial condition field for the tumor PDE. Segmentation of magnetic resonance imaging (MRI) scans drive the inverse problem where segmented tumor regions serve as partial observations of the tumor concentration. Like most cases in clinical practice, we use data from a single time snapshot. Moreover, the precise time relative to the initiation of the tumor is unknown, which poses an additional difficulty for inversion. We perform a frozen-coefficient spectral analysis and show that the inverse problem is severely ill-posed. We introduce a biophysically motivated regularization on the structure and magnitude of the tumor initial condition. In particular, we assume that the tumor starts at a few locations (enforced with a sparsity constraint on the initial condition of the tumor) and that the initial condition magnitude in the maximum norm is equal to one. We solve the resulting optimization problem using an inexact quasi-Newton method combined with a compressive sampling algorithm for the sparsity constraint. Our implementation uses PETSc and AccFFT libraries. We conduct numerical experiments on synthetic and clinical images to highlight the improved performance of our solver over a previously existing solver that uses standard two-norm regularization for the calibration parameters. The existing solver is unable to localize the initial condition. Our new solver can localize the initial condition and recover infiltration and proliferation. In clinical datasets (for which the ground truth is unknown), our solver results in qualitatively different solutions compared to the two-norm regularized solver.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A Particle Method for the Multispecies Landau Equation

Abstract The multispecies Landau collision operator describes the two-particle, small scattering angle or grazing collisions in a plasma made up of different species of particles such as electrons and ions. Recently, a structure preserving deterministic particle method (Carrillo et al. in J. Comput. Phys. 7:100066, 2020) has been developed for the single species spatially homogeneous Landau equation. This method relies on a regularization of the Landau collision operator so that an approximate solution, which is a linear combination of Dirac delta distributions, is well-defined. Based on a weak form of the regularized Landau equation, the time dependent locations of the Dirac delta functions satisfy a system of ordinary differential equations. In this work, we extend this particle method to the multispecies case, and examine its conservation of mass, momentum, and energy, and decay of entropy properties. We show that the equilibrium distribution of the regularized multispecies Landau equation is a Maxwellian distribution, and state a critical condition on the regularization parameters that guarantees a species independent equilibrium temperature. A convergence study comparing an exact multispecies Bobylev-Krook-Wu (BKW) solution to the particle solution shows approximately 2nd order accuracy. Important physical properties such as conservation, decay of entropy, and equilibrium distribution of the particle method are demonstrated with several numerical examples.

Mathematics↗

DOE OSTI2020

Time-dependent relaxation of observables in complex quantum systems

Abstract We consider time-dependent relaxation of observables in quantum systems of chaotic and regular type. Using statistical arguments and exact numerical solutions we show that the spread of the initial wave function in the Hilbert space and the main characteristics of evolution of observables have certain generic features. The study compares examples of regular dynamics, a completely chaotic case of the Gaussian orthogonal ensemble, a bosonic system with random interactions, and a fully realistic case of the time evolution of various initial non-stationary states in the nuclear shell model. In the case of the Gaussian orthogonal ensemble we show that the survival probability obtained analytically also fully defines the relaxation timescale of observables. This is not the case in general. Using the realistic nuclear shell model and the quadrupole moment as an observable we demonstrate that the relaxation time is significantly longer than defined by the survival probability of the initial state. The full analysis does not show the presence of an analog of the Lyapunov exponent characteristic for examples of classical chaos.

Volya, Alexander (ORCID:0000000217656466)↗

DOE OSTI2020

Topological Regularization via Persistence-Sensitive Optimization

Optimization, a key tool in machine learning and statistics, relies on regularization to reduce overfitting. Traditional regularization methods control a norm of the solution to ensure its smoothness. Recently, topological methods have emerged as a way to provide a more precise and expressive control over the solution, relying on persistent homology to quantify and reduce its roughness. All such existing techniques back-propagate gradients through the persistence diagram, which is a summary of the topological features of a function. Their downside is that they provide information only at the critical points of the function. We propose a method that instead builds on persistence-sensitive simplification and translates the required changes to the persistence diagram into changes on large subsets of the domain, including both critical and regular points. This approach enables a faster and more precise topological regularization, the benefits of which we illustrate with experimental evidence.

Nigmetov, Arnur↗