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DOE OSTI2026

Large-momentum effective theory’s asymptotic extrapolation vs the inverse problem

Large-momentum effective theory is a physics-guided systematic expansion to calculate light-cone parton distributions, including collinear (PDFs) and transverse-momentum-dependent ones, at any fixed momentum fraction 𝑥 within a range of [𝑥 min , 𝑥 max ]. It theoretically solves the ill-posed inverse problem that afflicts other theoretical approaches to collinear PDFs, such as short-distance factorizations. Recently, Dutrieux et al. raised practical concerns about whether current or even future lattice data will have sufficient precision in the subasymptotic correlation region to support an error-controlled extrapolation—and if not, whether it becomes an inverse problem where the relevant uncertainties cannot be properly quantified. While we agree that not all current lattice data have the desired precision to qualify for an asymptotic extrapolation, some calculations do, and more are expected in the future. We comment on the analysis and results in Dutrieux et al. and argue that a physics-based systematic extrapolation still provides the most reliable error estimates, even when the data quality is not ideal. In contrast, reframing the long-distance asymptotic extrapolation as a data-driven-only inverse problem with ad hoc mathematical conditioning could lead to unnecessarily conservative errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Crystalline solutions of the Kohn-Sham equations in the fractional quantum Hall regime

A Kohn-Sham density functional approach has recently been developed for the fractional quantum Hall effect, which maps the strongly interacting electrons into a system of weakly interacting composite fermions subject to an exchange correlation potential as well as a density dependent gauge field that mimics the "flux quanta" bound to composite fermions. To get a feel for the role of various terms, we study the behavior of the self-consistent solution as a function of the strength of the exchange correlation potential, which is varied through an ad hoc multiplicative factor. Here, we find that a crystal phase is stabilized when the exchange correlation interaction is sufficiently strong relative to the composite-fermion cyclotron energy. Various properties of this crystal are examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Nuclear energy density functionals grounded in ab initio calculations

Here, we discuss the construction of a nuclear energy density functional (EDF) from ab initio computations and advocate the need for a methodical approach that is free from ad hoc assumptions. The equations of state (EoSs) of symmetric nuclear and pure neutron matter are computed using the chiral NNLO sat and the phenomenological AV4' + UIX c Hamiltonians as inputs to self-consistent Green's function (SCGF) and auxiliary field diffusion Monte Carlo (AFDMC) methods. We propose a convenient parametrization of the EoS as a function of the Fermi momentum and fit it on the SCGF and AFDMC calculations. We apply the ab initio based EDF to carry out an analysis of the binding energies and charge radii of different nuclei in the local density approximation. The NNLO sat -based EDF produces encouraging results, whereas the AV4' + UIX c -based one is farther from experiment. Possible explanations of these different behaviors are suggested, and the importance of gradient and spin-orbit terms is analyzed. Our paper paves the way for a practical and systematic way to merge ab initio nuclear theory and density functional theory, while shedding light on some critical aspects of this procedure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Optically targeted search for gravitational waves emitted by core-collapse supernovae during the first and second observing runs of advanced LIGO and advanced Virgo

In this work, we present the results from a search for gravitational-wave transients associated with core-collapse supernovae observed within a source distance of approximately 20 Mpc during the first and second observing runs of Advanced LIGO and Advanced Virgo. No significant gravitational-wave candidate was detected. We report the detection efficiencies as a function of the distance for waveforms derived from multidimensional numerical simulations and phenomenological extreme emission models. Furthermore, the sources with neutrino-driven explosions are detectable at the distances approaching 5 kpc, and for magnetorotationally driven explosions the distances are up to 54 kpc. However, waveforms for extreme emission models are detectable up to 28 Mpc. For the first time, the gravitational-wave data enabled us to exclude part of the parameter spaces of two extreme emission models with confidence up to 83%, limited by coincident data coverage. Besides, using ad hoc harmonic signals windowed with Gaussian envelopes, we constrained the gravitational-wave energy emitted during core collapse at the levels of 4.27×10 -4 M ⊙ c 2 and 1.28×10 -1 M ⊙ c 2 for emissions at 235 and 1304 Hz, respectively. These constraints are 2 orders of magnitude more stringent than previously derived in the corresponding analysis using initial LIGO, initial Virgo, and GEO 600 data.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Black hole perturbations and quasinormal modes in hybrid metric-Palatini gravity

The rapid advancement of gravitational wave astronomy in recent years has paved the way for the burgeoning development of black hole spectroscopy, which enhances the possibility of testing black holes by their quasinormal modes (QNMs). In this paper, the axial gravitational perturbations and the QNM frequencies of black holes in the hybrid metric-Palatini gravity (HMPG) are investigated. Additionally, the HMPG theory is characterized by a dynamical scalar degree of freedom and is able to explain the late-time accelerating expansion of the universe without introducing any ad hoc screening mechanism to preserve the dynamics at the Solar System scale. We obtain the master equation governing the axial gravitational perturbations of the HMPG black holes and calculate the QNM frequencies. Moreover, in the scrutiny of the black holes and their QNMs, we take into account the constraints on the model parameters based on the post-Newtonian analysis, and show how the QNM frequencies of the HMPG black holes would be altered in the observationally consistent range of parameter space.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Modeling iterative reconstruction and displacement field in the large scale structure

The next generation of galaxy surveys like the Dark Energy Spectroscopic Instrument and Euclid will provide datasets orders of magnitude larger than anything available to date. Our ability to model nonlinear effects in late time matter perturbations will be a key to unlock the full potential of these datasets, and the area of initial condition reconstruction is attracting growing attention. Iterative reconstruction developed by Marcel Schmittfull et al. is a technique designed to reconstruct the displacement field from the observed galaxy distribution. The nonlinear displacement field and initial linear density field are highly correlated. Therefore, reconstructing the nonlinear displacement field enables us to extract the primordial cosmological information better than from the late time density field at the level of the two-point statistics. This paper will test to what extent the iterative reconstruction can recover the true displacement field and construct a perturbation theory model for the postreconstructed field. We model the iterative reconstruction process with Lagrangian perturbation theory (LPT) up to third order for dark matter in real space and compare it with N-body simulations. Here we find that the simulated iterative reconstruction does not converge to the nonlinear displacement field, and the discrepancy mainly appears in the shift term, i.e., the term correlated directly with the linear density field. On the contrary, our 3LPT model predicts that the iterative reconstruction should converge to the nonlinear displacement field. We discuss the sources of discrepancy, including numerical noise/artifacts on small scales, and present an ad hoc phenomenological model that improves the agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Quantum maximum entropy closure for small flavor coherence

Quantum angular moment transport schemes are an important avenue toward describing neutrino flavor mixing phenomena in dense astrophysical environments such as supernovae and merging neutron stars. Successful implementation will require new closure relations that go beyond those used in classical transport. In this paper, we derive the first analytic expression for a quantum M1 closure, valid in the limit of small flavor coherence, based on the maximum entropy principle. We verify that the resulting closure relation has the appropriate limits and characteristic speeds in the diffusive and free-streaming regimes. We then use this new closure in a moment linear stability analysis to search for fast flavor instabilities in a binary neutron star merger simulation and find better results as compared with previously designed, ad hoc , semiclassical closures.

astrophysical & cosmological simulations↗

DOE OSTI2021

Impact of confined geometries on hopping and trapping of motile bacteria in porous media

We use a random walk particle-tracking (RWPT) approach to elucidate the impact of porous media confinement and cell-cell interactions on bacterial transport. The model employs stochastic alternating motility states consisting of hopping movement and trapping reorientation. The stochastic motility patterns are defined based on direct visualization of individual trajectory data. We validate our model against experimental data, at single-cell resolution, of bacterial E. coli motion in three-dimensional confined porous media. Results show that the model is able to efficiently simulate the spreading dynamics of motile bacteria as it captures the impact of cell-cell interaction and pore confinement, which marks the transition to a late-time subdiffusive regime. Furthermore, the model is able to qualitatively reproduce the observed directional persistence. Lastly, our RWPT model constitutes a meshless simple method which is easy to implement and does not invoke ad hoc assumptions but represents the basis for a multiscale approach to the study of bacterial dispersal in porous systems.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Supervised and unsupervised machine learning of structural phases of polymers adsorbed to nanowires

Here, we identify configurational phases and structural transitions in a polymer nanotube composite by means of machine learning. We employ various unsupervised dimensionality reduction methods, conventional neural networks, as well as the confusion method, an unsupervised neural-network-based approach. We find neural networks are able to reliably recognize all configurational phases that have been found previously in experiment and simulation. Furthermore, we locate the boundaries between configurational phases in a way that removes human intuition or bias. This could be done before only by relying on preconceived, ad hoc order parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Influence of plasma screening on high-density inverse bremsstrahlung absorption

A spherical-implosion platform diagnosed with the “beamlets” scattered-light detector provides high sensitivity to the impact of plasma screening on inverse bremsstrahlung absorption. Contrary to the more restrictive screening length suggested previously [D. Turnbull et al., Phys. Rev. Lett. 130, 145103 (2023); D. Turnbull et al., Phys. Plasmas 31, 063304 (2024)], the beamlets data indicate that the electron-only Debye length is the relevant screening length for high-density inverse bremsstrahlung absorption. Furthermore, using the updated absorption model, we simulate the OMEGA direct-drive inertial confinement fusion implosion database and show that bang times are well reproduced without any ad hoc multipliers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Gamow-Teller Strength in Ca 48 and Ni 78 with the Charge-Exchange Subtracted Second Random-Phase Approximation

Here, we develop a fully self-consistent subtracted second random-phase approximation for charge-exchange processes with Skyrme energy-density functionals. As a first application, we study Gamow-Teller excitations in the doubly magic nucleus 48 Ca, the lightest double-β emitter that could be used in an experiment, and in 78 Ni, the single-beta-decay rate of which is known. The amount of Gamow-Teller strength below 20 or 30 MeV is considerably smaller than in other energy-density-functional calculations and agrees better with experiment in 48 Ca, as does the beta-decay rate in 78 Ni. These important results, obtained without ad hoc quenching factors, are due to the presence of two-particle–two-hole configurations. Their density progressively increases with excitation energy, leading to a long high-energy tail in the spectrum, a fact that may have implications for the computation of nuclear matrix elements for neutrinoless double-β decay in the same framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Control and Management of Multiple Converters in a Residential Smart Grid

Power electronic systems are becoming a staple building block for electric grid networks. However, these systems have been largely designed to grid integrate in ad hoc configurations with little or no coordination of control. This work proposes a central controller and power electronic system hardware and software design for a residential system (photovoltaic, energy storage and residential building). This system supports auto-integration, plug and play capabilities, and optimal energy management to meet different use cases. Modelling and multi-day testing of the system have been conducted in a controller hardware-in-the-loop (C-HIL) testbed. Multiple use cases and pricing options have been considered as part of the simulation and testing. Results are presented of these systems as a proof of principle.

Starke, Michael↗

DOE OSTI2023

A Pulse Generation Framework with Augmented Program-aware Basis Gates and Criticality Analysis

Near-term intermediate scale quantum (NISQ) de- vices are subject to considerable noise and short coherence time. Consequently, it is critical to minimize circuit execution latency. Traditionally, each basis gate of a transpiled circuit is decoded into a fixed episode of the device control pulses. Recently, people started to investigate merged pulse generation for customized gates through quantum optimal control (QOC). However, existing QOC approaches face the challenges of (i) restricted search space due to prohibitive compilation overhead; (ii) suboptimal end-to-end performance due to aggressive local optimization and falsely introduced dependency among the customized gates; (iii) inadequate adaptivity towards system calibration, which is critical for NISQ devices. In this work, we propose PAQOC, a novel QOC framework that can (i) automatically detect frequently encountered gate patterns in the logical circuit by modeling the problem as a subgraph mining process and reuse these patterns to enable much larger search space exploration (i.e., program aware); (ii) systemically construct customized gate-set based on the impact to the overall program latency (i.e., criticality-aware); and (iii) quickly adapt to system re-calibration thanks to the small-scale pattern-based gate generation (i.e., adaptivity-aware). PAQOC achieves a good tradeoff between circuit performance and compilation time, allowing fully automatic, single stop, ad- hoc customized pulse generation for more efficient execution of user programs on NISQ devices. Evaluations using fifteen applications show that PAQOC can achieve on average 1.95× speedup of the circuit latency and achieve on average 36.7% reduction in compilation overhead. With PAQOC, circuits can run faster with reduced noise, allowing deeper circuits to be tested within the coherence time of present NISQ platforms.

Chen, Yanhao↗

DOE OSTI2025

A Tale from the Trenches: Applying Metamorphic and Differential Testing to Bioinformatics Software

Metamorphic and differential testing have been proposed as best practices for testing software that is difficult to test, such as for programs in scientific domains. An assumption is that these approaches can be easily customized and applied to almost any domain. However, scientific software is often data-driven, and metamorphic relations may require significant domain knowledge to develop. In addition, tools are often written for ad-hoc experimentation by the scientists and often embed many assumptions about the importance and representation of different natural phenomena. In this paper, we present our experience applying both metamorphic and differential testing to a set of four computational biology tools that predict the growth of an organism. While our original goal was to evaluate these techniques to improve our system-level testing, we encountered multiple roadblocks along the way. Although we did find faults (some confirmed by developers), we also uncovered a set of challenges, including the considerable manual effort required for (a) defining domain-specific tests, (b) validating correctness, and (c) distinguishing between issues stemming from poor data and those arising from incorrect software.

Marsh, Alexis L [Iowa State University/Ames Labora↗

DOE OSTI2022

ROAM: A Remotely Operated Accelerator Monitor

Monitoring accelerators in operation is a well known challenge due to the radiation environment. However, there are significant benefits in being able to deploy particular sensors in specific locations of accelerator enclosures for monitoring or troubleshooting purposes. Learning from experience at other labs, we used Commercial Off The Shelf (COTS) components and an open source robot control software framework (ROS) to build a remotely controlled robot platform including a standard suite of instruments such as cameras, LIDAR, and ultrasound, with the ability to incorporate other ad-hoc sensors for specific measurements, such as a Gamma radiation monitor. Special attention was given to the robot's ability to maintain safety in the high risk environment of an accelerator, with multiple failure contingencies in place to ensure collision free operation. Testing was performed to prove the platform's viability and showcase its capability for accelerator monitoring.

Thayer, Thomas C.↗

DOE OSTI2024

Shifting Between Compute and Memory Bounds: A Compression-Enabled Roofline Model

In the evolving landscape of high-performance computing, especially to fight the end of Moore’s Law and Dennard’s Scaling, the ability to shift between compute-bound and memory-bound states is critical for enhancing adaptability and flexibility to diverse system and domain-specific architectures. Such capability is vital for optimizing performance across distinguished hardware configurations, such as accelerators, memory hierarchies, and cache systems. Despite that ad hoc optimization techniques, such as compressed/approximate computation, have been enabled for compute-/data-intensive computing for improved performance in distinct hardware settings, there lacks an understanding of 1) the rational behind performance improvement; 2) capability of different optimizations; 3) what optimization to respond to specific computational and memory demands. This work proposes a compression-enabled roofline model to facilitate this adaptability with data compression techniques to balance and transform between computational and memory demands. This model enables applications to adjust in response to the specific strengths and limitations of the underlying hardware and system to optimize resource utilization. The effectiveness of this approach is demonstrated with matrix multiplication kernels on different input sizes, with turning on/off various compression techniques, including 1) low-precision floating point; 2) sparse matrix formulation; and 3) compressed arrays with ZFP. By reducing memory transfer volumes and cache misses and increasing data locality and computational intensity through compression, the specific roofline model can transform between compute and memory bounds to align more efficiently with system capabilities. This advancement not only improves overall performance but also maximizes adaptability in diverse computing environments.

Naraparaju, Ramasoumya [University of Washington]↗

DOE OSTI2024

Reconfigurable Network Slicing Orchestration in Network Function Virtualization Compatible Operational Technology Environment

The ongoing transition to Industry 4.0, which is characterized by increased inter-connectivity of cyber-physical systems, requires having time-sensitive, high throughput, and secure transfer of critical data in industrial sites. In this context, network slicing emerges as a critical tool to ensure timely data delivery by provisioning the network resources to cater to specific applications’ requirements and mitigating potential cyber attacks. To address these challenges, this paper aims to tackle two key questions essential for the successful implementation of network slicing in industrial environments. First, it investigates architectural considerations for developing a network infrastructure capable of supporting network slicing functionalities effectively. The proposed approach significantly improves deployment efficiency over traditional manual configurations. Second, it delves into the automated orchestration process, elucidating the steps and components involved in transitioning from a static network management approach to dynamically leverage network function virtualization schemes for creating network slices in ad-hoc manner. The system demonstrates high throughput suitable for production-level solutions and maintains exceptionally low latency, making it ideal for ultra-reliable low-latency communications. Even with increased network demands, the system remains stable, with effective Quality of Service (QoS) management, ensuring reliable performance under varying conditions. The proposed architecture outlines the necessary components, services, and communication protocols required for a production-level orchestrator for network segmentation in SCADA environments.

Rodiles Delgado, Brian G.↗

DOE OSTI2023

A Mobile Edge Computing Framework for Traffic Optimization At Urban Intersections Through Cyber-Physical Integration

The stop-and-go traffic pattern on urban roads often results in excessive energy consumption because of unnecessary vehicle braking, idling, and accelerations. With the widespread and increased use of automobiles, this traffic pattern creates many negative impacts (e.g., delayed travel time, air pollution, and additional carbon emission) on the sustainability of our cities. Taking advantage of the recent emerging Internet of Things (IoT) and edge computing paradigms, we propose a mobile edge computing framework that integrates the capability of real-time vehicle-to-infrastructure communication and intelligent speed optimization algorithms into a mobile app to optimize individual vehicles' driving speed at signalized intersections. The optimization aims to mitigate the stop-and-go traffic pattern and its undesirable consequences in urban transportation systems. The framework consists of (1) a cyberinfrastructure-enabled dynamic messaging system for retrieving and delivering real-time traffic and signal phase and timing information from IoT-connected signal controllers and sensors, (2) a real-time speed optimization algorithm for generating intelligent speed advisory using vehicle's information (e.g., GPS and driving directions from mobile sensing) and corresponding signal and traffic information, and (3) an ad-hoc mobile computing environment that converts drivers' smartphones into edge devices to host the speed optimization algorithms for enabling intelligent advisory on the vehicle's driving speed within signalized corridors. The paper presents the design and implementation of the proposed framework. Finally, we demonstrate the feasibility, usefulness, and energy-saving benefits of our proposed framework and its prototyping mobile app on urban transportation systems through traffic simulation, real-vehicle laboratory experiments, an evaluative survey, and field communication tests. The simulation-based energy evaluation results show that the 100% usage of the mobile app can achieve 24% energy savings in the transportation system.

33 ADVANCED PROPULSION SYSTEMS↗