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At least 523 records · Page 29

Real Vector Framework

SAND2025-11463O The Real Vector Framework (RVF) is a modern and flexible C++ vector math library for developing scientific computing software that involves vector computations. RVF allows an opt-in approach to functionality that parallels the familiar base-class and override structures of object-oriented programming. Users can reuse and customize the code without inheritance entanglements and dynamic dispatch, while enabling seamless interoperability between diverse container types. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

von Winckel, Gregory [Sandia National Lab. (SNL-CA↗

Center for Applied Physics and Superconducting Technologies (CAPST)

Fermi Research Alliance, LLC, as operator of Fermi National Accelerator Laboratory (Fermilab) and Northwestern University (Northwestern) have a broad overlap in scientific interests and complementary state-of-the-art facilities in the area of applied physics and technology, in particular physics of superconductivity, materials science, and detector technology. The Center for Applied Physics and Superconducting Technology (CAPST) will provide a mechanism for cross-utilizing capabilities of the two institutions for advances in understanding key scientific problems of mutual interest and opening up broader educational opportunities for students and postdoctoral candidates (postdocs). Northwestern undergraduate students, graduate students and postdocs will be able to perform cutting edge science and technology research in accelerator and detector science and the physics of superconductivity at Fermilab and Northwestern under the joint direction of Fermilab researchers and Northwestern professors. Research program covers three thrusts below, with subtopics detailed in the CRADA: • Vortex dynamics in superconductors • Superconducting devices • New frontiers in microwave instrumentation/techniques.

47 OTHER INSTRUMENTATION↗

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE↗

Barriers and Opportunities for Energy Technology Adoption in Juneau, Alaska

This report presents findings from a qualitative study examining barriers and opportunities for air source heat pump (ASHP) and electric vehicle (EV) adoption in Juneau, Alaska, with a particular focus on manufactured and multifamily housing. The analysis draws on community insights from end users and middle actors to better understand how technology adoption unfolds in contexts with distinct logistical, infrastructural, and housing constraints. The report is organized according to key barriers and opportunities identified through stakeholder input, providing a structured understanding of adoption dynamics across technologies and housing types. These insights are intended to inform program design and support more effective electrification strategies tailored to local conditions. The study team employed qualitative methods to capture both in-depth and high-level perspectives on technology adoption. Data collection included: 1) two 2-hour focus groups with a total of five end users and seven middle actors, enabling detailed and structured discussion and 2) ten semistructured interviews with manufactured home owners, multifamily landlords, and one tenant, providing complementary insights across housing contexts. Focus groups captured accounts of shared challenges and opportunities while interviews offered more concise reflections on individual experiences. Together, these methods enabled a more comprehensive understanding of both systemic barriers and lived experiences with ASHPs and EVs. The findings reveal that adoption of electrification technologies is shaped by a combination of economic, logistical, and informational factors that vary across housing types, technology characteristics, user groups, and other demographic factors. Addressing these factors requires tailored strategies that reflect local conditions and user experiences. The insights in this report can provide a foundation for organizations such as AEL&P to refine program design, support more effective outreach, and anticipate shifts in energy demand associated with increased electrification. More broadly, the study highlights the importance of incorporating community perspectives when developing electrification initiatives to ensure they are both practical and responsive to real-world constraints.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Energy Technology Innovation Partnership Project Strategic Energy Plan for Washington County, Maine

This Strategic Energy Plan (SEP) for Washington County, Maine was developed through the U.S. Department of Energy's Energy Technology Innovation Partnership Project (ETIPP) to address local challenges related to electricity reliability, affordability, and safety. Grounded in a "relational infrastructure" approach, the plan recognizes that improved energy outcomes depend not only on physical grid investments but also on strengthened coordination and trust between utilities and communities. Using utility-provided reliability data, public datasets, and community input, the plan identifies key risks, including vegetation-related outages, high energy burden, and vulnerability among elderly and medically dependent populations. The SEP establishes three priority areas: hazard mitigation for energy infrastructure, outage safety and emergency readiness, and energy assistance and thermal safety. It outlines community-driven actions designed to complement utility-led system improvements, including targeted outreach, municipal coordination, and expanded access to energy programs. The plan also situates local conditions within broader state policy, market dynamics, and funding opportunities. Intended as a living document, this SEP provides a scalable framework for collaborative action to improve resilience, safety, and affordability in rural energy systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

MoorDyn V2: New Capabilities in Mooring System Components and Load Cases: Preprint

MoorDyn, an open-source mooring dynamics model, is being expanded with capabilities for additional mooring system features and load cases. As floating wind turbine technology matures, mooring systems are becoming more sophisticated and more complex scenarios need to be considered in the design process. Mooring systems may have synthetic line materials, ballast/buoyancy bodies along the lines, or interconnections between platforms. Failure modes may involve multiple cascading line failures that depend on mooring system dynamics. Features recently added to MoorDyn aim to address these emerging needs. MoorDyn’s linear elasticity model has been supplemented to support user-defined stress-strain curves, which can be adjusted to represent synthetic mooring materials. Rigid six-degree-of-freedom bodies in the mooring system can now be modeled using two new model objects. “Rod” objects provide an option for rigid cylindrical bodies. They use the existing Morison equation-based hydrodynamics model and can be connected to mooring lines at either end. “Body” objects provide a generic six-degree-of-freedom rigid-body representation based on a lumped-parameter model of translational and rotational properties. Rod objects can be added to Body objects and mooring lines can be attached at any location, allowing a wide variety of submerged structures to be integrated into the mooring system. Lastly, a means of dynamically simulating mooring line failures has been implemented. These new features, currently in the C++ version of MoorDyn, are described and then demonstrated on a two-turbine shared-mooring array. A qualitative view of the results suggests the new features are functioning as expected.

49 EE - Wind and Water Power Program - Wind (EE-4W↗

Model Identification of Inverter Nonlinear Control Dynamics

To comprehensively predict in silico potential disruptive dynamic performance of converter-based generation and develop solutions, the application of electromagnetic transient programs is desirable. However, these accurate simulations highly depend on inverter models of actual field implementations, which are often unavailable because they are proprietary. To address this problem, we propose a time-domain model identification method that can be used to determine the control models of inverters in continuous time from multiple experimental studies. The focus is on identifying the dynamic representation of controls because they dominate the dynamic response of renewable assets. To illustrate the applicability of the technique, we consider a subclass of inverter controllers for autonomous grid applications that rely on nonlinear oscillators.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Evolution of a minimal parallel programming model

Here, we take a historical approach to our presentation of self-scheduled task parallelism, a programming model with its origins in early irregular and nondeterministic computations encountered in automated theorem proving and logic programming. We show how an extremely simple task model has evolved into a system, asynchronous dynamic load balancing (ADLB), and a scalable implementation capable of supporting sophisticated applications on today’s (and tomorrow’s) largest supercomputers; and we illustrate the use of ADLB with a Green’s function Monte Carlo application, a modern, mature nuclear physics code in production use. Our lesson is that by surrendering a certain amount of generality and thus applicability, a minimal programming model (in terms of its basic concepts and the size of its application programmer interface) can achieve extreme scalability without introducing complexity.

97 MATHEMATICS AND COMPUTING↗

Scoreboard

Emerging HPC machines have given rise to enhanced compute power that far outstrips the machine's ability to save large scale results for post-processing. To combat this, in situ data analysis techniques are slowly being adopted. With in situ data management favoring workflows composed of multiple simulations and analyses connected in transit on heterogeneous machines, scientists and engineers need a tool that enables them to create data extracts, visualizations, and interactively monitor and steer their simulations. Scoreboard Phase II is a next generation analysis software that supports composite in transit workflows on heterogeneous architectures and restores interactivity to in situ data analysis through simulation monitoring and computational steering. Scoreboard provides a simulation dashboard with graphs of metrics over time, controls for setting custom simulation steering parameters, controls for managing the set of data extracts being produced in the simulation, as well as the ability to explore data extracts, all from a web browser. Realizing the vision outlined in this project required research into making a system that integrates end to end from simulations all the way to the user. In situ tools generally suffer from complexity and excessive software dependencies. Scoreboard, by contrast, is easy to build and integrate into simulation codes and it provides first class FORTRAN support. The Scoreboard library is capable of in situ and in transit data analysis that can produce data extracts commonly needed for Computational Fluid Dynamics (CFD) analysis. Simulations can transparently stage data in transit to a Scoreboard Endpoint program, which can accept their data and produce the requested data extracts. This lets simulations return to their work while the Endpoint works on the analysis. Efficiently staging the data at scale was a topic of this research. Scoreboard provides the means to let the user manage data extracts and monitor/steer many simulations from a web browser. This area of the research focused on discovery of in transit network components to expose and control their steering parameters within an interactive browser-based user interface that includes: system topology, gathered metrics, notifications, dynamically-generated steering controls, and exploration of visualization data products.

Whitlock, BradJoseph [Intelligent Light] (00000001↗

Real‐Time Observation of Slowed Charge Density Wave Dynamics in Thinned 1T‐TaS 2

Abstract Transient electrical pulsing is used to investigate the slowed charge density wave (CDW) kinetics of 1T‐TaS 2 . These measurements distinguish a fast response of the material, consistent with the onset of self‐heating, from much slower transients that occur on timescales orders of magnitude longer than this. The latter variations appear consistent with slow configurational changes in the CDW, which, due to the thin nature of the 1T‐TaS 2 , can be distinguished from the much faster dynamics of Joule heating. Experiments in which the cooling of the material is interrupted, demonstrate the possibility of “programming” it in different, strongly nonequilibrium, CDW phases. Collectively, the results point to the existence of a complex free‐energy space for the thinned material, whose multi‐valley structure and hidden metastable states govern the resulting thermal and field‐driven dynamics. Crucially, this work demonstrates that while the CDW dynamics in this material may have a thermal character, the timescales associated with these motions can be very different from those on which self‐heating occurs. This discovery will be important for efforts to implement active devices that utilize the CDW states of thinned 1T‐TaS 2 .

Yin, Shenchu↗

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Confluence of extreme-scale quantum dynamics simulations (i.e. quantum@scale) and cutting-edge x-ray free-electron laser experiments are revolutionizing materials science. An archetypal example is the exciting concept of using picosecond light pulses to control emergent material properties on demand in atomically-thin layered materials. This paper describes efforts to scale our quantum molecular dynamics engine toward the United States' first exaflop/s computer, under an Aurora Early Science Program project named "Metascalable layered material genome". Key algorithmic and computing techniques incorporated are: (1) globally-scalable and locally-fast solvers within a linear-scaling divide-conquer-recombine algorithmic framework; (2) algebraic `BLASification' of computational kernels; and (3) data alignment and loop restructuring, along with register and cache blocking, for enhanced vectorization and efficient memory access. The resulting weak-scaling parallel efficiency was 0.93 on 131,072 Intel Xeon Phi cores for a 56.6 million atom (or 169 million valence-electron) system, whereas the various code transformations achieved 5-fold speedup. The optimized simulation engine allowed us for the first time to establish a significant effect of substrate on the dynamics of layered material upon electronic excitation.

Algebraic BLASification↗

Experimental Study of Beam Dynamics in the PIP-II MEBT Prototype

The Proton Improvement Plan, Stage Two (PIP-II) [1] is a program of upgrades proposed for the Fermilab injection complex, which central part is an 800 MeV, 2 mA CW SRF linac. A prototype of the PIP-II linac front end called PIP-II Injector Test (PIP2IT) is being built at Fermilab. As of now, a 15 mA DC, 30-keV H- ion source, a 2 m-long Low Energy Beam Transport (LEBT), a 2.1 MeV CW RFQ, followed by a 10 m Medium Energy Beam Transport (MEBT) have been assembled and commissioned. The MEBT bunch-by-bunch chopping system and the requirement of a low uncontrolled beam loss put stringent limitations on the beam envelope and its variation. Measurements of transverse and longitudinal beam dynamics in the MEBT were performed in the range of 1- 10 mA of the RFQ beam current. Almost all measurements are made with 10 μs beam pulses in order to avoid damage to the beam line. This report presents measurements of the transverse optics with differential trajectories, reconstruction of the beam envelope with scrapers and an Allison emittance scanner, as well as bunch length measurements with a Fast Faraday Cup.

43 PARTICLE ACCELERATORS↗

Data Testing of Polyethylene Thermal Scattering Law with New Thermal Epithermal eXperiments (TEX) Plutonium Baseline Benchmark, PU-MET-MIXED-002

Five plutonium baseline experiments completed in September of 2018 from the Thermal Epithermal eXperiments (TEX) program have been accepted by the International Criticality Safety Benchmark Evaluation Project as PU-MET-MIXED-002 and will be included in the 2020 version of the handbook. The experiments were made up of stacked layers of plutonium Zero Power Physics Reactor (ZPPR) plates moderated by polyethylene (PE, chemical formula C2H4) to varying degrees to create configurations with five different neutron spectra, including one fast configuration, one thermal configuration, and three mixed configurations. Calculations of the benchmark show overprediction of k eff when using the most recent release of the Evaluated Nuclear Data File Version B (ENDF/B) library release (VIII.0) cross sections, particularly when compared to the previous ENDF/B-VII.1 results. One potential source of overprediction was hypothesized to be the new Molecular Dynamics (MD) generated PE Thermal Scattering Law (TSL). The overprediction was shown via calculation to not be caused by the new ENDF/B-VIII.0 thermal scattering law, and in fact the overprediction was mitigated by the new PE TSL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Energy & Environmental Research Center (EERC)–U.S. Department of Energy (DOE) Joint Program on Research and Development for Fossil Energy-Related Resources

The EERC teamed with the DOE National Energy Technology Laboratory to conduct complementary research and development under the Joint Program on Research and Development for Fossil Energy-Related Resources (Cooperative Agreement No. DE-FC26-08NT43291). This 10-year program merged two previous 10-year agreements—DE-FC26-98FT40320 and DE-FC26-98FT40321—into a single follow-on agreement. The Fossil Energy cooperative agreement between DOE and the EERC was initiated in 1983 when the EERC was defederalized. This dynamic 35-year partnership has evolved to further research in areas that address DOE Office of Fossil Energy program goals while serving the missions and exploiting the strengths of both organizations through this agreement and a new 5-year Fossil Energy-Related Resources cooperative agreement established in 2015. As the 10-year program has ended, the purpose of this report is to summarize the activity and significant outcomes that were accomplished by the EERC. This program is an excellent model for research, development, demonstration, and commercialization partnerships between government, industry, and the applied science and engineering communities to bring cutting-edge science closer to commercial application. The overarching goal was to support DOE Fossil Energy goals by advancing the scientific knowledge and technical development essential to ensuring future sustainable supplies of affordable energy and clean water, protecting and restoring the environment, and reducing dependence on foreign energy sources, thereby increasing U.S. energy security. The strategic objective was to advance continued use of domestic fossil fuels as a mainstay of U.S. energy production by making fossil energy systems nonpolluting and more efficient, capturing and sequestering greenhouse gases, and integrating the use of fossil and renewable energy sources into the energy mix. The research achievements from this partnership have exceeded the goals and objectives by contributing substantially to the development of science-based energy and environmental policy, educational foundations for science and technology, and commercialization and international marketing of energy technologies. The program comprised 75 individual projects, which included basic/applied fossil energy research projects involving no cost share and development, demonstration, and commercialization projects (many derived from applied research projects) that included nonfederal cost share of approximately 40% (the contractually required minimum level of cumulative nonfederal cost share was 29%). In all, 32,798,698 of federal funding was leveraged with industry cash and in-kind cost share of 21,697,129 from 80 nonfederal partners for a total of 54,495,827 of funded research that 1) advanced the development of unconventional tight oil resources in the Bakken Formation; 2) demonstrated the application of CO 2 Storage and EOR in tight oil formations; 3) developed advanced carbon capture technology; 4) addressed key application and infrastructure concerns for commercial deployment of CO 2 ; 5) demonstrated innovative, integrated water management strategies for energy development projects; 6) developed novel pollution control technologies for mercury and hazardous air pollutants; and 7) performed world-class outreach and dissemination of research results to industry partners and other stakeholders. These outcomes speak to the valuable return on the substantial investment in this program.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

w22_laser_radiography - Laser-Based MeV Radiography

This project seeks to develop novel x-ray sources based on high-power short-pulse lasers with unique advantages, including small spot size, flexible configuration, and tailorable spectra. Kinetic plasma simulations using the VPIC particle in cell code will be performed to support the R&D goals of this project. If successful, this effort will allow LANL to deploy flexible, compact x-ray sources for static tomographic radiography and dynamic multi-axis radiography at our firing sites and facilities such as pRad and U1a. The higher resolution, shorter pulse duration, and tunability of our proposed sources will enable new applications in the weapons program and broader scientific community. This effort advances the LANL FY22 Strategic Investment Plan priority of “[r]adiographic tools for dynamic and static imaging with improved spatial and temporal resolution, sensitivity, and dose.”

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Discovering Elusive Dynamics Across Frontiers (Final Technical Report)

Profound puzzles, such as the nature of dark matter, the origins of the electroweak scale, the mechanism behind the small neutrino mass, and the strong CP problem, suggested new physics beyond the Standard Model and drove the particle physics program in search of the associated new particles. Despite extensive searches, conventional realizations of new physics have not yet provided conclusive evidence. This raised the serious possibility that new dynamics might be more elusive, perhaps due to a richer gauge and matter structure than previously considered. Notably, the existence of dark matter and advancements in understanding the naturalness problem urged exploration into sectors with complex gauge and matter structures. Through experiments like the LHC, DUNE, and small-scale experiments, the robust US HEP program played a critical role in pursuing these well-motivated but under-explored scenarios for new physics. I explored these physics opportunities in depth, focusing on novel searches and significant improvements in parameter space coverage. The elusive dynamics revealed rich information about the underlying theory and were essential in identifying observable opportunities. Understanding the observable consequences required a deep comprehension of the theory, which I also developed. The proposal included essential components aimed at coherently increasing our knowledge in well-motivated elusive dynamics models. Through research on high-quality axions, composite neutrinos, the Higgs boson as a portal to hidden strong dynamics, and new scalar potentials to generate alternative electroweak phase transitions, I focused on identifying new signatures and parameter regions in plausible elusive dynamics models. The exploration emphasized generic possibilities motivated by broad classes of elusive dynamics models. These signatures were not effectively probed previously due to various challenges such as triggering, background suppression, or experimental design. My research involved close interaction with experimental colleagues to overcome these difficulties, leveraging new theoretical and experimental possibilities. These efforts included identifying new observables such as timing information and substructure in calorimetries, new multiple-hit techniques, new scattering events, and new resonance searches in liquid argon detectors. This work created a positive feedback loop: theory and experimental work inspired each other, revealing new exciting opportunities that supported both programs.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Implementation and Verification of Cable Bending Stiffness in MoorDyn

The relatively large motions experienced by floating wind turbines and wave energy converters pose a challenge for power cables, whose internal components provide significant bending resistance and are sensitive to deformation. The behavior and associated design considerations of power cables in these highly dynamic applications make coupled analysis relevant for design. Bending stiffness capabilities have recently been added to the lumped-mass mooring dynamics model MoorDyn to enable simulation of dynamic power cables. MoorDyn is a common modeling choice for floating wind energy simulation (often coupled with OpenFAST) and floating wave energy converter simulation (often coupled with WEC-Sim) but the model’s previous line elasticity formulation only considered axial stiffness. To properly capture the dynamics of power cables, a bending stiffness model has been added that approximates cable curvature based on the difference in tangent vectors of adjacent elements. The resulting bending moment is realized by applying forces on adjacent nodes, enabling cable modeling while leaving the underlying lumped-mass formulation unchanged. In this paper, the new bending stiffness implementation is verified in static conditions against analytical solutions and then in a dynamic power cable scenario in comparison with the commercial simulator OrcaFlex. The dynamic scenario uses prescribed motions and includes wave loadings on the cable. Results indicate correct implementation of bending stiffness and show close agreement with OrcaFlex.

50 EE - Wind and Water Power Program - Water (EE-4↗