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DOE OSTI2026

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗

DOE OSTI2026

Supercharging simulation-based inference for Bayesian optimal experimental design

Abstract Bayesian optimal experimental design (BOED) seeks to maximize the expected information gain (EIG) of experiments. This requires a likelihood estimate, which in many settings is intractable. Simulation-based inference (SBI) provides powerful tools for this regime. However, existing work explicitly connecting SBI and BOED is restricted to a single contrastive EIG bound. We show that the EIG admits multiple formulations which can directly leverage modern SBI density estimators, encompassing neural posterior, likelihood, and ratio estimation. Building on this perspective, we define a novel EIG estimator using neural likelihood estimation. Further, we identify optimization as a key bottleneck of gradient based EIG maximization and show that a simple multi-start parallel gradient ascent procedure can substantially improve reliability and performance. With these innovations, our SBI-based BOED methods are able to match or outperform by up to 22% existing state-of-the-art approaches across standard BOED benchmarks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modified Andronov-Hopf Oscillator-Based Grid-Forming Converter with Emulated Virtual Cable for Enhanced Power Sharing Performance

Nonlinear oscillator-based grid-forming converters offer superior dynamic and steady-state performance, making them an attractive solution for interconnecting renewable resources. This paper proposes a novel modified Andronov-Hopf oscillator to enhance the operating spectrum and facilitate the integration of renewable energy sources. An inner loop controller based on the Lyapunov energy function is implemented to achieve robust stability and performance, while a virtual cable emulation strategy enables seamless parallel operation. Comprehensive modeling and simulation studies validate the effectiveness of the proposed system, demonstrating its capabilities in addressing diverse operating scenarios, including grid faults, renewable energy fluctuations, and parallel operation. The proposed solution exhibits fast transient response, robust stability, and flexible operation, making it a valuable contribution to the field of renewable energy integration. The results of this study can be used to inform the design and implementation of next-generation grid-forming converters, enabling a more sustainable and reliable energy future. Additionally, the proposed system's ability to operate in both grid-connected and islanded modes makes it an ideal candidate for remote and off-grid renewable energy applications. The proposed solution's scalability and modularity also make it suitable for large-scale renewable energy integration. The proposed system is verified through MATLAB/Simulink and PLECS simulations, demonstrating its effectiveness in ensuring robust and efficient operation.

Andronov-Hopf Oscillator (AHO)↗

DOE OSTI2023

cuAlign: Scalable Network Alignment on GPU Accelerators

Given two graphs, the objective of network alignment is to find the best one-to-one mapping of vertices in one graph (??) to vertices in the other (??), such that the number of overlaps is maximized. We say that edges(??, ??) ???and(??', ??') ??? are overlapped if ?? is mapped to ??' and ?? is mapped to??'. Network alignment is an important optimization problem with several applications in bioinformatics, computer vision and ontology matching. Since it is an NP-hard problem, efficient heuristics and scalable implementations are necessary. In this work, we introduce a new framework that combines the concepts of intra-network proximity using vertex embedding,Belief Propagation (BP) and approximate weighted matching, and provides qualitative improvements up to22%over state-of-the-art approaches. We also provide scalable implementations on GPU accelerators, demonstrating up to19×speedup for Belief Propagation and 3× speedup for approximate weighted matching relative to previous multithreaded implementation. A combination of combinatorial and algebraic kernels within the network alignment algorithm poses significant hurdles for parallelization. Load imbalance and irregular DRAM traffic limit achievable performance on GPUs. Our novel approach identifies and exploits unique structural proper-ties of the BP-based algorithm and employs code fusion to reduce data movement between different steps of the algorithm. Using a diverse set of inputs, we demonstrate qualitative improvements of our algorithms, and performance gains of our GPU-accelerated implementation. We believe that our work will enable algorithmic improvements and practical applications of network alignment.

Xiang, Lizhi↗

DOE OSTI2021

Emu v1.1

Emu is a particle-in-cell code for solving the neutrino quantum kinetic equations in 1, 2, or 3 spatial dimensions with arbitrary angular resolution in order to simulate neutrino flavor transformation in neutron star merger and core collapse supernova environments. Emu represents the neutrino distribution function as a set of particles, each of which represent a collection of neutrinos and antineutrinos with unique position and momentum. Each particle carries two density matrices to define the flavor state of the neutrinos and antineutrinos it represents. Emu includes the vacuum, matter, and neutrino self-interaction potentials. Emu calculates the self-interaction potential using PIC deposition and interpolation algorithms that efficiently compute the local number density and flux at particle locations. Emu is implemented in C++ and is based on the AMReX library for high-performance, block-structured adaptive mesh refinement. Emu is parallelized with MPI + OpenMP for CPUs and MPI + CUDA for GPUs.

Willcox, Donald↗

DOE OSTI2023

Contributions to MoDELib SOFTWARE

The purpose of the current request is to enable LANL employees to contribute computer source code to the existing public repository of the MoDELib software package. This software implements discrete dislocation dynamics (DDD) and finite element (FEM) methods and is currently a vital component of an ongoing DR project at LANL, in collaboration with its original author and maintainer Giacomo Po. Contributions from LANL employees would aim to enhance the reliability, accuracy, and performance of MoDELib simulations using LANL's high performance computing platforms through bug fixes, algorithmic refinements, and parallelization.

Julian, Nicholas↗

DOE OSTI2025

PETSc/TAO developments for GPU-based early exascale systems

The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization (TAO). PETSc is used in dozens of scientific fields and is an important building block for many simulation codes. During the U.S. Department of Energy’s Exascale Computing Project, the PETSc team has made substantial efforts to enable efficient utilization of the massive fine-grain parallelism present within exascale compute nodes and to enable performance portability across exascale architectures. We recap some of the challenges that designers of numerical libraries face in such an endeavor, and then discuss the many developments we have made, which include the addition of new GPU backends, features supporting efficient on-device matrix assembly, better support for asynchronicity and GPU kernel concurrency, and new communication infrastructure. In conclusion, we evaluate the performance of these developments on some pre-exascale systems as well as the early exascale systems Frontier and Aurora, using compute kernel, communication layer, solver, and mini-application benchmark studies, and then close with a few observations drawn from our experiences on the tension between portable performance and other goals of numerical libraries.

Exascale Computing Project (ECP)↗

DOE OSTI2021

Anomaly Detection in Accelerator Facilities Using Machine Learning

Synchrotron light sources are user facilities and usually run about 5000 hours per year to support many beamlines operations in parallel. Reliability is a key parameter to evaluate machine performance. Even many facilities have achieved >95% beam reliability, there are still many hours of unscheduled downtime and every hour lost is a waste of operation costs along with a big impact on individual scheduled user experiments. Preventive maintenance on subsystems and quick recovery from machine trips are the basic strategies to achieve high reliability, which heavily depends on experts’ dedication. Recently, SLAC, APS, and NSLS-II collaborated to develop machine-learning-based approaches aiming to solve both situations, hardware failure prediction and machine failure diagnosis to find the root sources. In this paper, we report our facility operation status, development progress, and plans.

Accelerator Physics↗

DOE OSTI2022

Regulatory Treatment of Non-Core Sources of Radioactivity for Advanced Reactor Designs

The recent resurgence in advance (non-light water) reactor development has been paralleled by the development of risk-informed performance-based (RIPB) licensing pathways. Specifically, the creation of the RIPB Licensing Modernization Project (LMP) approach and subsequent endorsement by the U.S. Nuclear Regulatory Commission (NRC) now provides advanced reactor vendors with a defined RIPB method to develop an affirmative safety case for licensing. In addition, the Technology Inclusive Content of Applications Project (TICAP) has published guidance on developing a license application based on the LMP approach. To support the utilization of risk information as part of advanced reactor design and licensing efforts, the American Society of Mechanical Engineers (ASME)/American Nuclear Society (ANS) Joint Committee on Nuclear Risk Management (JCNRM) has developed a probabilistic risk assessment (PRA) standard for advanced reactors. The standard, which was formerly approved by the American National Standards Institute (ANSI) in 2021 and recently endorsed by the NRC in trial use Regulatory Guide (RG) 1.247, is an integral standard, covering from initiating events to offsite consequence. A major feature of the standard is that it permits the inclusion of any source of radioactivity material at the site within the plant PRA. Therefore, non-core sources of radioactivity, such as fuel storage, fuel processing, and purification systems, can be included within a single comprehensive plant PRA. For those advanced reactor vendors utilizing a RIPB licensing approach, there is an opportunity to include the non-core sources of radioactivity within the RIPB framework for licensing decision-making, such as the categorization of events, classification of structures, systems, and components (SSCs), and evaluation of the adequacy of defense-in-depth (DID). For advanced reactor designs that contain multiple non-core sources of radioactivity, or for monolithic plant sites that include associated fuel facilities, this approach could potentially simplify licensing applications through the use of a single, uniform, and consistent decision-making framework across all radioactive sources at the site. In addition, a RIPB approach could provide additional insights regarding plant behavior, flexibility regarding licensing decision-making, and potentially allow the use of risk information as part of the plant oversight process. Risk-informing these aspects of advanced reactor licensing would also be consistent with the NRC’s risk policy statement. However, there is diverse regulation and guidance regarding the licensing of non-core sources of radioactivity and generally limited experience using RIPB approaches for the evaluation as part of licensing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

HPC for Optimizing Process Parameters to Control Material Evolution in Seamless Induction Hardening of Wind Turbine Main Shaft Bearings

Work proposed in this project focused on understanding the effect of martensitic transformation in the steel on the potential for cracking during seamless induction hardening (SIH) as a function of process conditions to allow the process to optimally scale up. Large-scale, three-dimensional phase-field simulations of martensitic transformation were performed using MEUMAPPS-SS (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid State) code developed at Oak Ridge National Laboratory. The simulations were guided by location-specific thermal history generated by experimental measurements of time-temperature history generated at The Timken Company. The simulations were able to capture the morphological evolution of the martensite variants in an Fe-1.0C-1.5Cr steel based on the Nishiyama-Wasserman (NW) orientation relationship. The simulations were also able to quantify the stress-state at the interface between impinging martensite variants. The simulations indicated that the magnitude of the various stress and strain components were dependent on the sizes of the impinging plates with a reduction in these quantities with reduced plate size in agreement with experimental findings. The results obtained from the simulations will be used to guide the optimization of the alloy thermal conditions to eliminate quench cracking during SIH of bearing steels.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

HPC for optimizing process parameters to control material evolution in seamless induction hardening of wind turbine main shaft bearings

17 WIND ENERGY↗

DOE OSTI2025

Additive Manufactured Composite Phase-Change Material for Thermal Energy Storage Applications

Phase-change materials play a critical role in industrial energy storage applications to drive efficiency improvements, thermal energy management, and carbon emissions reductions. Recently, it has been shown that rapid solidification of alloys with metastable immiscibility in the liquid phase has the potential to form unique microstructures in which a low-melting phase is uniformly distributed in a high-melting matrix. This feature can be exploited using additive manufacturing to produce components with complex geometries containing such unique phase-change microstructures. Phase-field simulations utilizing high-performance computing were used to provide a detailed description of the evolution of the active phase during service in terms of their morphology and composition in different polycrystalline matrix grain morphologies that are typically produced during additive manufacturing. Phase field simulations were performed using, MEUMAPPS-SL (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid Liquid) code that was developed in-house by the Oak Ridge National Laboratory. The simulations utilized the capabilities of the Kestrel supercomputer at the National Renewable Energy Laboratory. The simulation results were compared with experimental results generated at Siemens Energy, Inc. The results indicate that the kinetics of liquid spreading along grain boundaries is largely determined by the mobility of the triple line along the intersection of the grain boundary liquid and the grain boundary plane.

25 ENERGY STORAGE↗

DOE OSTI2026

FY26 Progress Report on the Operation of the Activated Materials Laboratory at the Advanced Photon Source as a Nuclear Science User Facilities Partner Facility

The Activated Materials Laboratory (AML), located in the Long Beamline Building of the Advanced Photon Source (APS) at Argonne National Laboratory (ANL), provides a centralized radiological capability for preparing, handling, and supporting synchrotron experiments on activated materials. As a Nuclear Science User Facilities (NSUF) partner facility, the AML enables the receipt of radioactive shipments, open-form sample handling, encapsulation, transport of specimens to and from APS beamlines, and experimentation with dedicated equipment. The partnership includes the APS 1-ID and 20-ID beamlines, which provide high-energy x-ray scattering, tomography, and diffraction microscopy techniques for ex-situ, in-situ, and grainresolved three-dimensional (3D) characterization. All samples supported through the AML and partner beamlines must meet radiological limits of less than 100 mrem/h at 30 cm. This FY26 progress report summarizes the first full year of AML operations as an NSUF partner facility and highlights progress in both user support and capability development. By the end of FY26, the AML had received a total of 10 NSUF-awarded projects, including 2 Consolidated Innovative Nuclear Research (CINR), 7 Rapid Turnaround Experiment (RTE), and 1 Super RTE projects. Beamtime was fully delivered for 3 RTE projects and partially delivered for 1 CINR project, demonstrating successful workflows for receipt, encapsulation, beamline transfer, and radiological experiment execution. These efforts demonstrated safe radiological experiments at APS beamlines for samples with dose rates above the historical 5 mrem/h threshold and now up to 100 mrem/h at 30 cm, marking an important milestone for neutron-irradiated materials research. During FY26, the AML also expanded its experimental capabilities. A Psylotech xTS load frame with in-grip rotation was deployed for room-temperature mechanical testing with threedimensional x-ray characterization during interrupted loading. A Linkam TS1500V vacuum heater was commissioned for thermally driven studies, and temperature calibration experiments were performed to establish specimen-relevant thermal profiles. In parallel, a customized split-tube furnace for high-temperature mechanical testing entered commissioning, and initial work began on robotic sample handling to reduce worker dose and improve operational efficiency. Data workflow and beamline operations continued to mature. Together, these developments demonstrate that the AML is becoming a unique national resource for safe, efficient, and scientifically advanced characterization of activated materials at the APS.

Zhang, Xuan↗

NASA NTRS1972

Synthesis of shuttle vehicle damping using substructure test results

An empirical method is developed for predicting the modal damping of a combined parallel-stage shuttle model by means of damping measurements performed on the individual substructures. Correlations are first determined for each component in terms of damping energy as a function of peak kinetic energy and modal amplitude. The results are then used to predict component damping energies corresponding to the respective kinetic energies and amplitudes that occur for the new modes of the combined system. Modal characteristics for the system, other than damping, are obtained by a real eigenvalue solution of dynamic equations developed by Hurty's procedure of substructures. System equations, which include component modal damping, are also solved by a complex eigenvalue approach for comparison with results of the empirical method.

Kana, D. D.↗

NASA NTRS1974

Exploratory tests of two strut fuel injectors for supersonic combustion

Results of supersonic mixing and combustion tests performed with two simple strut injector configurations, one with parallel injectors and one with perpendicular injectors, are presented and analyzed. Good agreement is obtained between static pressure measured on the duct wall downstream of the strut injectors and distributions obtained from one-dimensional calculations. Measured duct heat load agrees with results of the one-dimensional calculations for moderate amounts of reaction, but is underestimated when large separated regions occur near the injection location. For the parallel injection strut, good agreement is obtained between the shape of the injected fuel distribution inferred from gas sample measurements at the duct exit and the distribution calculated with a multiple-jet mixing theory. The overall fraction of injected fuel reacted in the multiple-jet calculation closely matches the amount of fuel reaction necessary to match static pressure with the one-dimensional calculation. Gas sample measurements with the perpendicular injection strut also give results consistent with the amount of fuel reaction in the one-dimensional calculation.

Anderson, G. Y.↗

NASA NTRS1978

The effects of curvature and viscosity on baroclinic instability: A two-layer model

A linear stability analysis of a baroclinic zonal current contained between two parallel rigid boundaries is presented. Curvature is included by performing the analysis on a beta b-plane and viscosity by allowing for the effects of Ekman layers on the rigid boundaries. A two-layer model is used. This calculation was carried out to assist in the design of a spherical model of the general circulation of the earth's atmosphere for Spacelab. In the low-gravity environment on an orbiting vehicle, a dominant radial dielectric body force, analogous to planetary gravity, can be achieved over a volume of liquid held between two concentric spheres. The results show the Eady short wavelength cutoff, and long wavelength cutoffs due to Ekman damping and curvature.

Fowlis, W. W.↗

NASA NTRS1986

A distributable APSE

A distributed Ada program library is a key element in a distributed Ada Program Support Environment (APSE). To implement this successfully, the program library universe as defined by the Ada Reference Manual must be broken up into independently manageable pieces. This in turn requires the support of a distributed database system, as well as a mechanism for identifying compilation units, linkable subprograms, and Ada types in a decentralized way, to avoid falling victim to the bottlenecks of a global database and/or global unique-identifier manager. It was found that the ability to decentralize Ada program library activity is a major advantage in the management of large Ada programs. Currently, there are 18 resource-catalog revision sets, each in its own Host Interface (HIF) partition, plus 18 partitions for testing each of these, plus 11 partitions for the top-level compiler/linker/program library manager components. Compiling and other development work can proceed in parallel in each of these partitions, without suffering the performance bottlenecks of global locks or global unique-identifier generation.

Taft, Tucker, S.↗

NASA NTRS1989

Chemical calculations on Cray computers

The influence of recent developments in supercomputing on computational chemistry is discussed with particular reference to Cray computers and their pipelined vector/limited parallel architectures. After reviewing Cray hardware and software the performance of different elementary program structures are examined, and effective methods for improving program performance are outlined. The computational strategies appropriate for obtaining optimum performance in applications to quantum chemistry and dynamics are discussed. Finally, some discussion is given of new developments and future hardware and software improvements.

Taylor, Peter R.↗