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At least 1,171 records · Page 65

Probing atomic physics at ultrahigh pressure using laser-driven implosions

Abstract Spectroscopic measurements of dense plasmas at billions of atmospheres provide tests to our fundamental understanding of how matter behaves at extreme conditions. Developing reliable atomic physics models at these conditions, benchmarked by experimental data, is crucial to an improved understanding of radiation transport in both stars and inertial fusion targets. However, detailed spectroscopic measurements at these conditions are rare, and traditional collisional-radiative equilibrium models, based on isolated-atom calculations and ad hoc continuum lowering models, have proved questionable at and beyond solid density. Here we report time-integrated and time-resolved x-ray spectroscopy measurements at several billion atmospheres using laser-driven implosions of Cu-doped targets. We use the imploding shell and its hot core at stagnation to probe the spectral changes of Cu-doped witness layer. These measurements indicate the necessity and viability of modeling dense plasmas with self-consistent methods like density-functional theory, which impact the accuracy of radiation transport simulations used to describe stellar evolution and the design of inertial fusion targets.

74 ATOMIC AND MOLECULAR PHYSICS↗

Unstructured Grid Adaptation and Solver Technology for Turbulent Flows

Unstructured grid adaptation is a tool to control Computational Fluid Dynamics (CFD) discretization error. However, adaptive grid techniques have made limited impact on production analysis workflows where the control of discretization error is critical to obtaining reliable simulation results. Issues that prevent the use of adaptive grid methods are identified by applying unstructured grid adaptation methods to a series of benchmark cases. Once identified, these challenges to existing adaptive workflows can be addressed. Unstructured grid adaptation is evaluated for test cases described on the Turbulence Modeling Resource (TMR) web site, which documents uniform grid refinement of multiple schemes. The cases are turbulent flow over a Hemisphere Cylinder and an ONERA M6Wing. Adaptive grid force and moment trajectories are shown for three integrated grid adaptation processes with Mach interpolation control and output error based metrics. The integrated grid adaptation process with a finite element (FE) discretization produced results consistent with uniform grid refinement of fixed grids. The integrated grid adaptation processes with finite volume schemes were slower to converge to the reference solution than the FE method. Metric conformity is documented on grid/metric snapshots for five grid adaptation mechanics implementations. These tools produce anisotropic boundary conforming grids requested by the adaptation process.

Park, Michael A.↗

A Custom High-Throughput Optical Mapping Instrument (OMI) for Accelerated Stress Testing of PV Module Materials

The performance and integrity of photovoltaic (PV) modules and materials may be assessed through optical characterizations. We have developed a custom Optical Mapping Instrument (OMI) to improve measurement throughput time, facilitate automated measurements, and obtain spatial information relative to commercial benchtop spectrophotometer instruments. Both the key components and the methods used to improve the measurements are described. The measurement precision for the OMI is benchmarked for hemispherical transmittance relative to a previous round-robin study for commercial spectrophotometers. Example mapping measurements and their implications are given for specimens from other studies, including: (1) the depletion of the UV absorber is revealed for specimens beyond a certain size after standardized artificial ultraviolet (UV) weathering, (2) an optical degradation by internal haze formation is confirmed following Damp Heat (85°C/85% relative humidity) testing, (3) the better uniformity of the wear pattern for falling sand abrasion is used to select the DIN 52348 fixture over the ASTM D968 fixture, and (4) the local (millimeter-scale) heterogeneity of surface contamination in the soiling-prone location of Dubai relative to Kuwait. The results of the UV study have already been used to improve the standardized weathering of encapsulants. The example for Damp Heat testing is given to increase awareness of a degradation believed to be ubiquitously occurring in safety and design-type qualification testing of PV modules.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Design of Temperature Dependent Critical Experiments with SPRF/CX

This paper describes the investigation of temperature-dependent critical experiments using the Seven Percent Critical Experiments (7uPCX) and Burnup Credit Critical Experiments (BUCCX) fuel types within the Sandia Pulsed Reactor Facility/Critical Experiments (SPRF/CX) apparatus at Sandia National Laboratories (Sandia). The goal of these experiments is to test the effect of varying system temperature on the $\kappa$ eff bias of water-moderated systems. Temperatures of 5–95°C were considered in this work. Eighteen representative lattice configurations were analyzed that had variations in the number of fuel rods and water holes, as well as in the array configuration, to achieve a variety of moderation regimes. The configurations were based on those detailed in the LEU-COMP-THERM-078 and LEU- COMP-THERM-079 experiments, both of which were published in the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A New Appraisal- Lessons from the History of Efforts to Value Green and High-Performance Home Attributes in the United States

Rigorous consideration of green and high-performance (“green/HP”) features is rarely included in the property valuation process._ To help illuminate why this is the case, this report takes stock of the history of efforts to improve practices, and identifies barriers that have emerged and opportunities for overcoming them. Particular emphasis is placed on what energy and environmental policymakers and other stakeholders outside the appraisal community can contribute to the broader effort to advance professional practices. The history has unfolded in parallel with turbulent periods in the housing market for which appraisers and their customers are deemed to share responsibility, followed by cycles of regulations, siloing of appraisers in the name of professional integrity, and commoditization of the valuation process itself. This pattern has important ramifications for aspirations that appraisers engage more fully in identifying and valuing the green/HP characteristics of homes. On the one hand, it is legally and ethically incumbent on appraisers to do so, yet on the other hand it is perceived as a risky avenue to follow. Risks arise where findings can be challenged as either over- or under-stating value, together with a market environment in which the complexity of their assignments increases despite downward pressure on appraiser fees. While efforts to address green/HP considerations date back to the early 1980s, the vast majority of activity has taken place within the past five years. Many players have engaged in the efforts to promote improved valuation practices. These include the Appraisal Foundation, The Appraisal Institute, Colorado Energy Office, Earth Advantage, EcoBroker, Elevate Energy, Fannie Mae, Federal Housing Administration, Home Innovation Research Labs, The Institute for Market Transformation, Northwest Energy Efficiency Alliance, National Association of Homebuilders, National Association of State Energy Officials, National Association of Appraisers, RESNET, USEPA, USDOE and its National Laboratories, the U.S. Green Buildings Council, and the Vermont Green Homes Alliance. Many activities have resulted, ranging from trainings, to data-gathering instruments, and the emergence of a literature attempting to statistically isolate the effects of green/HP characteristics on home values. In some cases, the results of studies have been overgeneralized and oversold, and embodied flawed methods. Although the green/HP community has encouraged appraisers to focus on exemplary buildings (e.g., LEED or ENERGY STAR Certified), any level of green or energy performance can in fact influence value, including below-average performance (a.k.a. “brown discount”), irrespective of whether or not the building has been formally rated. This overly narrow focus represents a significant missed opportunity. Other surmountable challenges include limitations to non-appraisers’ understanding of the appraisal process (and practical constraints therein). A byproduct of this can be unrealistic expectations of what appraisers can and will do in the marketplace. These challenges notwithstanding, the environment for moving forward has improved. There is better data today (a critical need); expanded efforts to disclose energy use information (characteristics, consumption, bills); improved and more pervasive building energy codes, building rating and labeling initiatives; and a host of federal, state, and local policies that have collectively brought green/HP practices much more into the mainstream. Meanwhile, a renewed focus on professional standards of care and competency for assessing green/HP homes make it increasingly important for appraisers to consider these factors in their assignments. Despite the past four decades of studies, there is little if any discernible uptake of these practices by the appraisal practice at large. It would behoove interested parties to step back and consider what new strategies might be productive. A key element of any new plan should be to reset the nature of interactions with the industry, with the goal a more collaborative, two-way discussion to help improve outsiders’ understanding of the valuation process. It is not only the appraiser that needs to be engaged and could benefit from awareness raising. Homeowners, builders, lenders, utilities, insurance companies should also provide input on how green/HP factors impact property valuations and ways to accurately reflect these considerations in appraisals and real estate transactions more broadly. Given extensive inertia within the appraisal industry and a mixed history of interactions with the non-appraisal stakeholders, it is unlikely that the status quo will achieve much unless followed with more coordinated and persistent efforts. Workshops, studies, and memoranda of understanding will not on their own have much impact, and do not address deeper structural issues. Expectations are often unrealistic and not attentive to real-world constraints faced by appraisers. The report identifies key barriers impeding more thorough consideration of green/HP factors in residential real estate appraisals, and solutions for mitigating them. Barriers • Although industry standards of practice caution against bias of any sort, a skeptical predisposition towards “green” is reinforced by information deficiencies. • Information deficiencies result from the lack or difficulty of obtaining usable data on green/HP features in subject properties as well as valid sales comparisons or cashflow analyses. • Competency deficiencies, such as lack of conversancy in relevant technical topics, leads to oversights, and disjointed treatment of relevant information. • Time/cost pressure and process commoditization (e.g., template-based approaches) result from highly constrained budgets, quick turn-around times expected of appraisers, and standardized practices that were not developed with green/HP considerations in mind. • Professional differences between appraisers and sustainability professionals include divergent objectives, the former being market observers and the latter market influencers. • Risk aversion arises from multiple concerns including veracity, accuracy, and persistence of energy data, impacts of operational choices, new sources of appraiser liability associated with green/HP assessments, industry pressures not to over-value buildings or suggestion of bias, and concern about spending non-billable time on complex assignments. • A public policy vacuum has been created by disjointed and uncoordinated efforts from public-sector stakeholders, insufficient efforts to discuss and understand the appraisal industry and process, and a perception by some valuation professionals that green/HP is oversold. Opportunities • Elevating the competency of appraisers can be achieved through a combination of improved industry standards of care and equal-access training and professional development offerings. • Development of better information resources must focus on building-level information that provides robust documentation as well as aggregate sales-comparison data and other contextual information such as local codes, typical upgrade costs, energy prices, etc. • Improved energy benchmarking and rating tools could provide appraisers with information more well-adapted to their particular needs, which differ from those of typical audiences such as energy managers. • Better characterizing and managing risk will enable appraisers to cope with uncertainties in performance information, and help identify where risks may be introduced or mitigated by green/HP features, including higher costs or obsolescence of poorly-performing buildings. • Integrating disaster resilience and sustainability in appraisals would recognize important synergisms among these features, including durability and ability of green/HP buildings to better withstand external hazards. • Mitigating the problem of additional time/cost for performing assignments is an essential need that can be addressed by providing easier access to information and analytic procedures, perhaps coupled with new resources to defray the associated costs. • Enhancing demand for improved appraisals is a fundamental need, and depends on owners, developers, lenders, and others soliciting competent appraisers to perform scopes that expressly call out green/HP considerations, and to critically review the work product for compliance before acceptance. • Engaging new market participants, such as energy utilities and insurance companies can ensure fuller representation and participation of market stakeholders already engaged in green/HP activities and capable of furnishing valuable data and managing associated risks. Cutting across these individual activities, there is a need for outside stakeholders to formulate and follow a roadmap instead of piecemeal initiatives, bridging the professional/cultural divide between appraisers and green/HP communities, and tracking progress in order to know what is working. A more coherent communication and training strategy is needed, as the appraisal industry is highly fragmented, with two-thirds of appraisers opting out of membership in trade associations. In sum, while there is no silver bullet for advancing the practice of valuing green/HP features, there are concrete opportunities. Parties seeking solutions must identify barriers they wish to address and select from among potential initiatives that map to those barriers. Close collaboration with the appraisal community is critical, as non-appraisers have historically obtained limited traction with this industry due to lack of understanding of the nuances involved in the valuation profession. Large organizations and agencies should have a united approach; the perception or reality of a fragmented and uncoordinated strategy is unsettling for prospective partners in the appraisal industry. This requires improved communication and education within and among these communities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Search for a third-generation leptoquark coupled to a τ lepton and a b quark through single, pair, and nonresonant production in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search is presented for a third-generation leptoquark (LQ) coupled exclusively to a τ lepton and a b quark. The search is based on proton-proton collision data at a center-of-mass energy of 13 TeV recorded with the CMS detector, corresponding to an integrated luminosity of 138 fb$^{−1}$. Events with τ leptons and a varying number of jets originating from b quarks are considered, targeting the single and pair production of LQs, as well as nonresonant t-channel LQ exchange. An excess is observed in the data with respect to the background expectation in the combined analysis of all search regions. For a benchmark LQ mass of 2 TeV and an LQ-b-τ coupling strength of 2.5, the excess reaches a local significance of up to 2.8 standard deviations. Upper limits at the 95% confidence level are placed on the LQ production cross section in the LQ mass range 0.5–2.3 TeV, and up to 3 TeV for t-channel LQ exchange. Leptoquarks are excluded below masses of 1.22–1.88 TeV for different LQ models and varying coupling strengths up to 2.5. The study of nonresonant ττ production through t-channel LQ exchange allows lower limits on the LQ mass of up to 2.3 TeV to be obtained.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Verification and validation of the Alternative Nonlinear Two-phase Subchannel (ANTS) code

The Alternative Nonlinear Two-phase Subchannel solver (ANTS) code was written to provide a fast-running, steady-state, pin-resolved modeling and simulation tool for analysis of common boiling water reactor (BWR) geometry and common operating conditions. ANTS has been integrated into the Virtual Environment for Reactor Application (VERA) core simulator software, where it can be used to provide a thermal/hydraulic (T/H) subchannel solution that is then used to provide neutronic feedback as well as perform the fuel depletion and temperature solution. Herein, this paper presents the rigorous analysis performed on the ANTS code, which includes both code and solution verification testing, benchmarking with the existing two-phase subchannel capability in VERA, CTF, and validation testing using popular two-phase experiments such as PWR Sub-channel and Bundle Tests (PSBT), BWR Full-size Fine-mesh Bundle Tests (BFBT), Risø, and FRIGG. This assessment was used to qualify ANTS for its intended applications before its use for core-scale, multiphysics BWR simulations. In general, it was found that agreement with experimental data was good; errors were within the range of experimental data uncertainty. Furthermore, code and solution verification confirmed that the governing equations and the most important closure terms were correctly implemented and behaving as expected.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting

A local density fitting scheme is considered in which atomic orbital (AO) products are approximated using only auxiliary AOs located on one of the nuclei in that product. The possibility of variational collapse to an unphysical “attractive electron” state that can affect such density fitting [P. Merlot, T. Kjærgaard, T. Helgaker, R. Lindh, F. Aquilante, S. Reine, and T. B. Pedersen, J. Comput. Chem. 34, 1486 (2013)] is alleviated by including atom-wise semidiagonal integrals exactly. Our approach leads to a significant decrease in the computational cost of density fitting for Hartree–Fock theory while still producing results with errors 2–5 times smaller than standard, nonlocal density fitting. Our method allows for large Hartree–Fock and density functional theory computations with exact exchange to be carried out efficiently on large molecules, which we demonstrate by benchmarking our method on 200 of the most widely used prescription drug molecules. Our new fitting scheme leads to smooth and artifact-free potential energy surfaces and the possibility of relatively simple analytic gradients.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Symplectic machine learning model for fast simulation of space-charge effects

Symplectic simulation of space-charge effects is crucial for the design and operation of high-intensity particle accelerators. Traditional methods for simulating these effects are often computationally expensive, resulting in significant overhead. In this work, we introduce a generative model based on a U-Net architecture within a generative adversarial network framework to efficiently simulate space-charge effects. The model is trained to predict the transverse multiparticle space-charge Hamiltonian, which can be physically computed using a gridless spectral method. The one-step symplectic transverse transfer map for the particles is then obtained by differentiating the predicted Hamiltonian. Benchmarking results demonstrate that this generative model achieves an order of magnitude higher computational efficiency compared to the spectral method, providing a highly efficient alternative for simulating space-charge effects with a large number of particles. By maintaining symplecticity, the model effectively preserves the phase-space structure and mitigates nonphysical errors in long-term simulations. This model has been integrated into jutrack, a novel autodifferentiable accelerator modeling code developed in the julia programming language.

Beam code development & simulation techniques↗

Compiling Quantum Circuits for Dynamically Field-Programmable Neutral Atoms Array Processors

Dynamically field-programmable qubit arrays (DPQA) have recently emerged as a promising platform for quantum information processing. In DPQA, atomic qubits are selectively loaded into arrays of optical traps that can be reconfigured during the computation itself. Leveraging qubit transport and parallel, entangling quantum operations, different pairs of qubits, even those initially far away, can be entangled at different stages of the quantum program execution. Such reconfigurability and non-local connectivity present new challenges for compilation, especially in the layout synthesis step which places and routes the qubits and schedules the gates. In this paper, we consider a DPQA architecture that contains multiple arrays and supports 2D array movements, representing cutting-edge experimental platforms. Within this architecture, we discretize the state space and formulate layout synthesis as a satisfiability modulo theories problem, which can be solved by existing solvers optimally in terms of circuit depth. For a set of benchmark circuits generated by random graphs with complex connectivities, our compiler OLSQ-DPQA reduces the number of two-qubit entangling gates on small problem instances by 1.7x compared to optimal compilation results on a fixed planar architecture. To further improve scalability and practicality of the method, we introduce a greedy heuristic inspired by the iterative peeling approach in classical integrated circuit routing. Using a hybrid approach that combined the greedy and optimal methods, we demonstrate that our DPQA-based compiled circuits feature reduced scaling overhead compared to a grid fixed architecture, resulting in 5.1X less two-qubit gates for 90 qubit quantum circuits. These methods enable programmable, complex quantum circuits with neutral atom quantum computers, as well as informing both future compilers and future hardware choices.

Physics↗

INTEGRATION OF PARTICLE-GAS SYSTEMS WITH STIFF MUTUAL DRAG INTERACTION

Numerical simulation of numerous mm/cm-sized particles embedded in a gaseous disk has become an important tool in the study of planet formation and in understanding the dust distribution in observed protoplanetary disks. However, the mutual drag force between the gas and the particles can become so stiff—particularly because of small particles and/or strong local solid concentration—that an explicit integration of this system is computationally formidable. In this work, we consider the integration of the mutual drag force in a system of Eulerian gas and Lagrangian solid particles. Despite the entanglement between the gas and the particles under the particle-mesh construct, we are able to devise a numerical algorithm that effectively decomposes the globally coupled system of equations for the mutual drag force, and makes it possible to integrate this system on a cell-by-cell basis, which considerably reduces the computational task required. We use an analytical solution for the temporal evolution of each cell to relieve the time-step constraint posed by the mutual drag force, as well as to achieve the highest degree of accuracy. To validate our algorithm, we use an extensive suite of benchmarks with known solutions in one, two, and three dimensions, including the linear growth and the nonlinear saturation of the streaming instability. We demonstrate numerical convergence and satisfactory consistency in all cases. Our algorithm can, for example, be applied to model the evolution of the streaming instability with mm/cm-sized pebbles at high mass loading, which has important consequences for the formation scenarios of planetesimals.

79 ASTRONOMY AND ASTROPHYSICS↗

Multigroup cross section generation capability in GRIFFIN

GRIFFIN is an advanced reactor multiphysics application built on the object-oriented simulation environment (MOOSE) and is jointly developed by Idaho National Laboratory and Argonne National Laboratory. The cross section application programming interface, originally developed for the PROTEUS code, has been integrated into GRIFFIN to prepare cross sections for thermal reactor applications with heterogeneous geometries. Additional improvements have been made by implementing an on-the-fly slowing down method, a double heterogeneity treatment capability, and updating the procedure to generate the fine multigroup library. The cross section preparation capability in GRIFFIN was verified for graphite-moderated TRISO fuel-based reactor benchmark problems: unit-cell problems of VHTR and EMPIRE micro reactor and HTTR assembly problems. Eigenvalues and multigroup cross sections of GRIFFIN agreed very well with those of the continuous-energy Monte Carlo code Serpent2 within 200 pcm in eigenvalue and 2% in cross sections. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

High-Temperature Gas-Cooled Reactors Multiphysics Simulation Demonstration and Code Validation

This study presents a comprehensive benchmarking and verification effort of several thermal-hydraulic and multiphysics capabilities for high-temperature gas-cooled reactor applications. The first part of this effort focuses on the running-in verification of Griffin’s multiphysics capabilities, specifically for simulating the evolution of pebble-bed reactor cores from startup to equilibrium. Since Fiscal Year 2024, improvements and enhancements have been implemented in Griffin, including simplifying the process to specify streamlines and developing the online cross-section generation capability. In the absence of validation data, code-to-code comparisons are conducted with kugelpy, showing good agreement for integral quantities like k-eff predictions and predictions for maximum power density. However, accuracy issues are noted for more detailed quantities like the spatial distribution of fission rate densities which will require further work to address. The second part of this report presents an improved System Analysis Module (SAM) core channel model where the effects of cross flow are considered during the pressurized loss of forced cooling transient, resulting in an improved agreement of the predicted pebble temperature with respect to the predictions from the SAM 2D porous media model. Additionally, the wall channeling effect due to variable porosity at the near wall region of the core is also investigated. Furthermore, to demonstrate Griffin’s online cross-section generation capability, a Multiphysics simulation is performed by coupling Griffin to the SAM core channel model. In the third part of the report, as a part of the Organisation for Economic Co-operation and Development/Nuclear Energy Agency (OECD/NEA) thermal-hydraulic code validation benchmark activity for a high-temperature gas-cooled reactor, the High Temperature Test Facility (HTTF) is investigated first using the NekRS computational fluid dynamics (CFD) code to study the flow mixing phenomenon in the lower plenum of the facility. Then, code-to-code and code-to-data comparisons are performed for Test PG27, which is a pressurized conduction cooldown (PCC) test, using five different codes by six organizations from five countries. The different simulations show good agreements in terms of the general trend but there are differences in some results such as the peak temperatures of different regions and heat removal rate.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Platform development for dE/dx measurements on short-pulse laser facilities

We illustrate generating benchmark data on charged-particle stopping power in dense plasma is a challenge, motivating new experimental platforms for facilities such as short-pulse lasers. We report on several experiments that aimed to develop a platform for high-precision stopping power measurements at OMEGA EP, specifically developing target-normal sheath acceleration (TNSA) sources, proton isochoric heating, and radiatively heated foams. Integrated experiments were performed to measure stopping power, but several phenomena have been identified that would need to be mitigated for a stopping-power measurement, including irreproducibility of the TNSA sources, spurious electromagnetic fields around proton-heated targets, and cross-talk between the source and subject targets. This work provides a basis for potential future work towards mitigating these problems and performing stopping-power measurements, and is also valuable data for general understanding of TNSA and proton isochoric heating experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Open Specy 1.0: Automated (Hyper)spectroscopy for Microplastics

Microplastic spectral analysis is one of the most time-consuming processes in studying microplastic pollution, often requiring days per sample. Researchers are transitioning to automated batch and hyperspectral image analysis techniques to enhance efficiency. Open Specy, initially aimed at manual single-spectrum analysis, has now integrated automated methods. This updated version, Open Specy 1.0, introduces several new features, including two algorithms for automated processing (smoothing and particle compression), an extensive library containing over 40,000 open-source Raman and FTIR spectra, and two machine learning classifiers (logistic regression and k medoids) developed from this library. Furthermore, it includes a revamped user interface, an R package, and a benchmark data set for testing future advancements in automated techniques. Researchers evaluated various configurations for hyperspectral smoothing, particle identification, compression, and splitting, to achieve combined recovery rates between 50 and 150% particle counts, identities, and sizes with a coefficient of variation (CV) of less than 40% (the accredited standard). Mean absorbance times the standard deviation provided a consistent particle identification. Hyperspectral smoothing led to a 96% combined recovery rate and reduced variability (CV = 38%) compared to the 86% recovery (CV = 83%) of nonsmoothed controls. Additionally, compressing spectra for particles was significantly faster (>3x) and showed similar accuracy but with reduced variability than processing each pixel individually. Key challenges persist in automating spectral analysis, particularly in refining particle splitting algorithms, and improving identification routines to minimize false positives and negatives. In conclusion, new methods in sample preparation for better stabilization and dispersion of particles could overcome some of these issues.

13 HYDRO ENERGY↗

MS25: Materials Science-Focused Benchmark Data Set for Machine Learning Interatomic Potentials

Here, we present MS25, a benchmark data set for evaluating machine learning interatomic potentials (MLIPs) across diverse materials-relevant systems including MgO surfaces, liquid water, zeolites, a catalytic Pt surface reaction, high-entropy alloys (HEAs), and disordered Zr-oxides. Five MLIP architectures (MACE, NequIP, Allegro, MTP, and Torch-ANI) are trained and tested, focusing not only on traditional metrics (energies, forces, and stresses) but also explicitly validating derived physical observables such as lattice constants, volumes, and reaction barriers. We find that most models reach comparable accuracy on standard error metrics across the simple systems, although equivariant MLIPs offer 1.5–2× improvements over nonequivariant MLIPs in energy and force error for structurally complex or compositionally disordered environments such as HEAs and Zr–O systems. Our analysis highlights that low errors in energy and force predictions do not guarantee reliable observables, emphasizing the necessity of explicit validation. We demonstrate limitations in cross-framework transferability, as models trained on one zeolite framework (CHA) fail to reliably generalize to predictions of structurally distinct frameworks (e.g., MFI). Size-extensive tests show some dependence on system size for MgO, resulting from forced periodicity. The HEA and Zr–O data sets are identified as challenging tests for future benchmarks and MLIP model architecture developments as they show significant differentiation in error between MLIP architectures and are still relatively difficult at 1000 training images. Moving forward, we recommend that benchmarking efforts shift their focus from marginal accuracy improvements in energy and force errors toward identifying and understanding model failure modes, rigorously assessing transferability, and evaluating how their errors affect observable predictions. For researchers looking to choose an MLIP architecture, we suggest selecting equivariant MLIP architectures if the complexity of the system is a challenge. For simple materials problems, auxiliary features such as integration with molecular dynamics engines, trade-offs between computational data set generation cost vs MLIP inference speed, and framework integration may play a more important decision factor than small differences in error metrics that are unlikely to matter for production-level research.

chemical structure↗

Evolution of the ROOT Tree I/O

The ROOT TTree data format encodes hundreds of petabytes of High Energy and Nuclear Physics events. Its columnar layout drives rapid analyses, as only those parts (“branches”) that are really used in a given analysis need to be read from storage. Its unique feature is the seamless C++ integration, which allows users to directly store their event classes without explicitly defining data schemas. In this contribution, we present the status and plans of the future ROOT 7 event I/O. Along with the ROOT 7 interface modernization, we aim for robust, where possible compile-time safe C++ interfaces to read and write event data. On the performance side, we show first benchmarks using ROOT’s new experimental I/O subsystem that combines the best of TTrees with recent advances in columnar data formats. A core ingredient is a strong separation of the high-level logical data layout (C++ classes) from the low-level physical data layout (storage backed nested vectors of simple types). We show how the new, optimized physical data layout speeds up serialization and deserialization and facilitates parallel, vectorized and bulk operations. This lets ROOT I/O run optimally on the upcoming ultra-fast NVRAM storage devices, as well as file-less storage systems such as object stores.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Fast and scalable quantum Monte Carlo simulations of electron-phonon models

We introduce methodologies for highly scalable quantum Monte Carlo simulations of electron-phonon models, and report benchmark results for the Holstein model on the square lattice. The determinant quantum Monte Carlo (DQMC) method is a widely used tool for simulating simple electron-phonon models at finite temperatures, but incurs a computational cost that scales cubically with system size. Alternatively, near-linear scaling with system size can be achieved with the hybrid Monte Carlo (HMC) method and an integral representation of the Fermion determinant. Here, we introduce a collection of methodologies that make such simulations even faster. To combat "stiffness" arising from the bosonic action, we review how Fourier acceleration can be combined with time-step splitting. To overcome phonon sampling barriers associated with strongly-bound bipolaron formation, we design global Monte Carlo updates that approximately respect particle-hole symmetry. To accelerate the iterative linear solver, we introduce a preconditioner that becomes exact in the adiabatic limit of infinite atomic mass. Finally, we demonstrate how stochastic measurements can be accelerated using fast Fourier transforms. Here, these methods are all complementary and, combined, may produce multiple orders of magnitude speedup, depending on model details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗