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At least 1,063 records · Page 59

PFLOTRAN 5

PFLOTRAN leverages massively parallel, high performance computing to simulate large-scale non-isothermal multiphase flow, multicomponent reactive transport and electrical resistivity tomography (ERT) problems in the subsurface environment. Researchers have employed PFLOTRAN to simulate these Earth system processes on leadership class supercomputers for over two decades. The code is designed to predict the future estate of environmental systems and better inform stakeholders in the regulatory decision making process (e.g., fate of contaminants, long-term stewardship for nuclear waste, impact of climate change, etc.). A diverse team of scientists oversees PFLOTRAN development and maintenance under an open-source licensing agreement and manages contributions from an international community of researchers.

Hammond, Glenn↗

Impact of Increased Latent Generations on Sensitivity Calculations with SCALE [Slides]

Depending on the system, energy, and/or nuclide, altering the number of latent generations can significantly impact generated sensitivity coefficients. In general, as the number of latent generations increases, the accuracy of the generated sensitivity value compared with the DP value increases and there is a significant increase in the uncertainty with generated sensitivity values. IFP generated sensitivities appear to be more stable than those with CLUTCH. Complex systems, even with IFP and increased latent generations can still produce poor results (i.e., MPC- 32). This reiterates the importance of performing DPs to confirm sensitivities. IFP-Shift and CLUTCH can take advantage of parallel computing abilities. Work continues in this area as additional parameters and calculational methods are examined to provide analysts insights to successfully generating sensitivity coefficients for confirmatory analyses and validation efforts.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Dual linear delta assemblies, linear delta systems, and related methods

A dual linear delta assembly includes a frame, a first linear delta system, and a second linear delta system concentric with the first linear delta system. Each of the first linear delta system and the second linear delta system may include rails mounted to the frame, linear actuators, each linear actuator coupled to a respective rail of the rails and configured to translate along a longitudinal length of the respective rail, pairs of parallel rods each operably coupled to a respective linear actuator of the linear actuators, and a platform coupled to a longitudinal end of each of the pairs of parallel rods opposite the respective linear actuator of the linear actuators.

Crawford, Anthony L.↗

C$^3$ Demonstration Research and Development Plan

C$^3$ is an opportunity to realize an e$^+$e$^-$ collider for the study of the Higgs boson at $\sqrt{s} = 250$ GeV, with a well defined upgrade path to 550 GeV while staying on the same short facility footprint. C$^3$ is based on a fundamentally new approach to normal conducting linear accelerators that achieves both high gradient and high efficiency at relatively low cost. Given the advanced state of linear collider designs, the key system that requires technical maturation for C$^3$ is the main linac. This white paper presents the staged approach towards a facility to demonstrate C$^3$ technology with both Direct (source and main linac) and Parallel (beam delivery, damping ring, ancillary component) R&D. The white paper also includes discussion on the approach for technology industrialization, related HEP R&D activities that are enabled by C$^3$ R&D, infrastructure requirements and siting options.

43 PARTICLE ACCELERATORS↗

Evaluation of LLVM Flang for Production HPC Applications and Modern Fortran Features

In 2025, LLVM released its first Flang Fortran compiler version considered ready for widespread evaluation. We know of no published assessment of Flang compiling a workload- derived portfolio of high-performance computing (HPC) applications. We address this gap using workload data from the National Energy Research Scientific Computing Center (NERSC), which supports more than 10,000 scientists on approximately 1,000 projects. The NERSC workload analyses identify many Fortran components in heavily used applications. We selected 10 such packages with available source code. We compiled them with Flang 22.1.3 on NERSC’s Perlmutter system. Six compiled without code modifications, though some required build-system changes. Three compiled after minor source edits, mostly to address Fortran standard violations. One built only without OpenMP enabled. We evaluated seven additional packages selected for their use of, or enablement of, standard Fortran parallel features: multi-image execution and do concurrent. Six such codes compiled with most or all unit tests passing.

Rasmussen, Katherine↗

Collaborative Research: Advancing Arctic Climate Projection Capability at Seasonal to Decadal Scales (Final Technical Report)

The Regional Arctic System Model (RASM) at process resolving configurations has been used to (i) advance understanding of physical processes and feedbacks involved in Arctic amplification and (ii) understand and potentially reduce uncertainty in prediction of arctic climate change at seasonal to decadal scales. RASM consists the atmosphere (Weather and Research Forecasting model, WRF), ocean (Parallel Ocean Program, POP), sea ice (CICE), land hydrology (Variable Infiltration Capacity model, VIC), river routing scheme (RVIC), marine biogeochemistry components and the coupling framework (CPL7). Its domain is pan-Arctic, with the atmosphere and land components configured on a 50-km or 25-km grid and four configurations of the ocean and sea ice components: 1/12°(~9.3km) or 1/48°(~2.4km) and 45 or 60 vertical layers. These RASM configurations have been motivated by the emerging exascale capability for high performance computing to improve model fidelity. The dynamical downscaling of reanalysis allows comparison of RASM results with observations in place and time to: (i) advance system level understanding of physical processes and coupling involved in an event, (ii) optimize model parameter space, (iii) diagnose and reduce model biases and (iv) produce realistic and consistent across all the components initial conditions for predictions and predictability studies, which are all unique capabilities not available in global Earth System Models (ESMs). An evaluation of RASM 1.0 (Cassano et al. 2017) revealed that it had a cold bias over the oceans and a warm bias over land areas due largely to cloud and radiation biases in the model, with too little cloud cover simulated over land and too much cloud cover simulated over sub-polar oceans. This study has motivated an upgrade to WRF version 3.7.1 in RASM and allowed for the inclusion of the radiative impact of convective clouds. A variety of atmospheric physics parameterizations were evaluated against observations (e.g. data from the Arctic Clouds in Summer Experiment (ACSE); Sedlar et al. 2020) to identify an optimal suite of WRF physics options in RASM. The RASM with the optimized WRF physics were used to study the impact of strong mesoscale winds over the ocean around the southern tip of Greenland (DuVivier and Cassano 2016) and their impact on oceanic convection (DuVivier et al. 2017a). Data from the PolarWinds field campaign were used to evaluate WRF boundary layer physics and resolution impacts on the simulation of a Greenland barrier wind event (DuVivier et al. 2017b). The RVIC streamflow routing model has been implemented in RASM to realistically represent high-resolution streamflow processes (Hamman et al. 2017) and to couple the land buoyancy fluxes to the ocean. The RASM-RVIC high-resolution data set of all coastal freshwater fluxes for the Arctic drainage basin and surrounding areas for 1979-2014 was published as a separate product (https://doi.org/10.5281/zenodo.293037). The fidelity of atmospheric momentum transfer to and the response of polar marine Ekman layer in RASM and Community Earth System Model (CESM) was investigated by Roberts et al. (2015). The increased frequency of oceanic flux exchange in CESM, following the RASM guidance, caused a considerable increase in the median inertial ice speed across the Southern Ocean and parts of the Arctic. A comprehensive evaluation of the RASM1.0 atmosphere-ocean-sea ice-land interface was completed by Brunke et al. (2018). RASM was also demonstrated for its capability to simulate extreme events in agreement with observations in space and time (Lee et al. submitted). In particular, the development of three open water events, known as polynyas, have been simulated north of Greenland in February of 2011, 2017 and 2018, in agreement with satellite observations for the past four decades. The optimized RASM sea ice results have been favorably evaluated against satellite observations and a subset of eleven CMIP6 models (Watts et al. submitted). In a complementary project, Jin et al. (2018) have shown that RASM with higher-resolution and new sea-ice processes contributed to lower model errors in sea-ice conditions, concentrations of nutrients and ice algae, in comparison to results from the coarse-resolution (1°) CESM. In two other complementary studies, RASM results were used (i) to explain areas of concentrated use by bowhead whales, the seasonal progression in the use, and the physical environment within those areas (Citta et al. 2015) and (ii) for a synthesis of fall bowhead whales distribution and migration in the Bering-Chukchi-Beaufort (BCB) Sea to investigate whale movements and feeding to the local ocean hydrography and currents (Citta et al. 2018). However, the multi-decadal output from the CESM Large Ensemble yielded unrealistic forcing. Instead, the shorter NCEP CFSv2 9-month forecasts were successfully tested and afforded an increased ensemble size (~30) to demonstrate gains of dynamical downscaling at sub-seasonal to intra-annual time scales. The improved model physics and coupling among RASM model components have yielded more realistic representation of the sea ice cover and consistent across all model components initial conditions. Consequently, RASM demonstrates significant gains compared to simulation of sea ice in the NCEP reanalysis. In addition, RASM 6-month ensemble forecasts yield very realistic sea ice distribution, which demonstrates both significant gains of dynamical downscaling and the continued impact of the initial conditions on forecasts out to 6 months (https://nps.edu/web/rasm/predictions). A follow up study using RASM for dynamical downscaling of the more realistic CESM initialized Decadal Prediction Large Ensemble output is currently ongoing as part of the DOE RGMA HiLAT-RASM project.

54 ENVIRONMENTAL SCIENCES↗

Rapid Characterization and Statistical Analysis of High-Volume Field-Harvested Photovoltaic Connectors

Photovoltaic (PV) installations heavily depend on connectors for efficient module and string interconnections without requiring skilled labor. Yet this seemingly innocuous component of PV systems is a leading cause of module failures, multiple high-profile fires, and lawsuits in the PV industry. This work aims to answer critical questions regarding why connectors fail and the contributing factors to their failure. The study involves collecting and analyzing more than 17,000 field-harvested connectors from various solar installations across the United States. The vast dataset, which includes connector metadata, visual inspections, and resistance measurements, provides unprecedented insight into the state of health of PV connectors across the US, including the geographic locations, connector types, and installation practices most prone to failures. The work presented here describes a novel rapid characterization method for processing large numbers of connectors and is supported by parallel forensic analysis to discern the root causes of failures as well as a levelized cost of lifetime model to determine the economic ramifications of connector failure. Ultimately, the findings may inform PV developers about the best practices to extend connector longevity and lead to more resilient and reliable PV systems.

connectors↗

Photoinduced charge transfer in transition metal dichalcogenide heterojunctions – towards next generation energy technologies

Increasing interest in using two-dimensional transition metal dichalcogenides (2D TMDCs) in optical energy conversion technologies creates a demand for improving the yields and lifetimes of photogenerated charge carriers. Despite inherently fast photocarrier decay in neat 2D TMDCs, the unique photophysics in these quantum-confined systems motivates continued effort to control the evolution of photoexcited states and create functional devices. Here, an intriguing strategy to accomplish this goal is to employ TMDCs in heterojunctions with appropriate semiconductors, where energy level offsets drive photoinduced charge transfer (PCT) across material interfaces. PCT in TMDC-based systems can be optimized for many different applications, such as driving free carriers to photocatalytic sites for redox reactions like water splitting, extracting charge to perform work in photovoltaics or photodetectors, and manipulating the spin and momentum valley electronic degrees of freedom for quantum computing systems. Here, we review recent strides in optimizing PCT for such applications through greater fundamental understanding of the photophysics that occurs at TMDC/semiconductor interfaces. After giving an overview of isolated TMDC properties, synthetic methods, and the basics of PCT, we discuss TMDCs in heterojunctions with several classes of materials, including other TMDCs, small molecule semiconductors, polymers, single-walled carbon nanotubes, quantum dots, perovskites, and electrolytes. In addition to highlighting the unique benefits of each materials category, we also identify parallels across common themes, such as the roles of charge-transfer states, spin, electronic coupling, delocalization, interfacial atomic morphology, and the precise design of energy landscapes to direct charge and energy motion. We hope to capture a broad range of the valuable work in this fast-paced field to inspire new research directions for employing PCT in targeted TMDC-based systems.

30 DIRECT ENERGY CONVERSION↗

Methods and systems for determining soiling on photovoltaic devices

An aspect of the present disclosure relates to radiating light on to a front surface of a glass pane comprising a first surface and a second surface defining a thickness between the first surface and the second surface, wherein the first surface is substantially parallel to the second surface; detecting a transmittance of the light through the glass pane; comparing the transmittance through the glass pane to a reference transmittance value corresponding to a clean reference glass pane; and determining, using the transmittance and the reference transmittance, a soiling metric of a photovoltaic module.

14 SOLAR ENERGY↗

GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions

GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in GronOR applied to large molecular assemblies requires a design that takes full advantage of massively parallel supercomputer architectures and accelerator technologies. This work describes the implementation strategy and resulting performance characteristics. In addition to parallelization and acceleration, the software development strategy includes aspects of fault resiliency and heterogeneous computing. The program was designed for large-scale supercomputers but also runs effectively on small clusters and workstations for small molecular systems. GronOR is available as open source to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective

CP-PAW is a combined electronic structure and ab initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave (PAW) method with the Car–Parrinello (CP) approach to determine not only the electronic and nuclear ground states of condensed matter but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on the unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.

Blöchl, Peter E [Institute for Theoretical Physic↗

Parallelized telecom quantum networking with an ytterbium-171 atom array

The integration of quantum computers and sensors into a quantum network enables new capabilities in quantum information science. Most networks with atom-like qubits operate at visible or near-ultraviolet wavelengths and require conversion to the telecom band for long-distance communication, which reduces efficiency and potentially introduces noise. In this article we report high-fidelity entanglement between ytterbium-171 atoms and optical photons generated directly in the telecommunication band, where fibre loss is low. The nuclear spin of the atom is entangled with a single photon in the time-bin basis, yielding a high atom-measurement-corrected atom–photon Bell state fidelity. This can be further improved by addressing photon measurement errors. By imaging the atom array onto an optical fibre array, we also implement a parallelized networking protocol that can increase the remote entanglement rate proportionately with the number of channels. We also preserve coherence on a memory qubit during operations on communication qubits. These results support the integration of atomic systems into scalable quantum networks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.

Ward, Logan↗

VTK-m: Visualization for the Exascale Era and Beyond

A recent trend in modern high-performance computing is the increasing use of hybrid architectures, where the vast majority of performance comes from accelerators. Modern accelerators are based on Graphics Processing Units (GPU) that contain many low power cores that in their aggregate provides an extremely high computation rate. Current and future CPU processors are requiring more explicit parallelism as each successive version of the hardware packs in more cores, and technologies like hyperthreading and vector operations require even more parallel processing to leverage each core’s full potential. As an example, the Frontier supercomputer installed at Oak Ridge National Laboratories recently hit a record breaking 1.1 exaflops1 on the LINPACK HPC benchmark [Shoemaker 2022]. The system contains 37632 AMD MI250x GPUs which requires more than half a billion threads to keep the system fully utilized [Khizeran 2022].VTK-m is a toolkit of scientific visualization algorithms for these emerging processor architectures. VTK-m supports the fine-grained concurrency for data analysis and visualization algorithms required to drive extreme scale computing by providing abstract models for data and execution that can be applied to a variety of algorithms across many different processor architectures.

Bolstad, Mark↗

An HPC-Based Hydrothermal Finite Element Simulator for Modeling Underground Geothermal Behavior with Example Simulations on The Treasure Island and UC Berkeley Campus

This submission contains the source code of the Hydrothermal Finite Element Simulator used for the Treasure Island and UC Berkeley campus geothermal simulation. It contains a report that summarizes the development and validation of this Hydrothermal Finite Element Simulator, with a case study on Treasure Island site. It also contains a report that investigates the feasibility of upgrading the existing campus energy delivery system at UC Berkeley to a fifth-generation district heating and cooling system that includes geothermal heat/cold storage.

15 GEOTHERMAL ENERGY↗

NEAMS Technical Area Support in MOOSE

The Multiphysics Object-Oriented Simulation Environment (MOOSE) framework is a foundational capability used by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to create over 15 different simulation tools for advanced nuclear reactors. Due to this ubiquity, improvements to the framework in support of modeling and simulation goals are critical to the program. These improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work transcribed in this report was conducted in direct support of the simulation tools and has already been deployed. The capabilities outlined in this report include addition of Times and Positions systems, redesign of mechanical contact constraints to enable the augmented Lagrange algorithm, overhaul of the restart system, and incorporation of p-refinement in MOOSE.

97 MATHEMATICS AND COMPUTING↗

Signatures of Multiband Effects in High-Harmonic Generation in Monolayer MoS 2

High-harmonic generation (HHG) in solids has been touted as a way to probe ultrafast dynamics and crystal symmetries in condensed matter systems. Here, we investigate the polarization properties of high-order harmonics generated in monolayer MoS 2 , as a function of crystal orientation relative to the mid-infrared laser field polarization. At several different laser wavelengths we experimentally observe a prominent angular shift of the parallel-polarized odd harmonics for energies above approximately 3.5 eV, and our calculations indicate that this shift originates in subtle differences in the recombination dipole strengths involving multiple conduction bands. Further, this observation is material specific and is in addition to the angular dependence imposed by the dynamical symmetry properties of the crystal interacting with the laser field, and may pave the way for probing the vectorial character of multiband recombination dipoles.

2-dimensional systems↗

Enhanced accuracy through ensembling of randomly initialized auto-regressive models for dynamical systems

Computational mechanics simulations using traditional finite element methods (FEM) require prohibitively expensive computational resources for real-time engineering applications, design optimization, and digital twin implementations. While machine learning (ML) surrogate models offer significant computational speedups, autoregressive ML models for time-dependent mechanical systems suffer from error accumulation that compromises long-term prediction reliability - a critical concern for engineering applications where accuracy over extended time horizons is essential for safety and performance assessments. Here, we propose a deep ensemble framework specifically designed to address this challenge in computational mechanics applications, where multiple ML surrogate models with random weight initializations are trained in parallel and their predictions aggregated during inference. This approach leverages statistical diversity to maximize information gain from a fixed set of training data and to mitigate error propagation, while maintaining the computational efficiency that makes ML surrogates attractive for engineering practice. We validate the framework on three representative problems spanning critical areas of computational mechanics: stress field evolution in heterogeneous microstructures under complex loading (relevant to advanced materials design and composite analysis), planetary-scale shallow water dynamics (applicable to environmental and geotechnical engineering), and Gray-Scott reaction-diffusion systems (relevant to mass transport and chemical process engineering). Across all test cases, the ensemble approach demonstrates consistent error reduction of 15-33% compared to individual models. The codes for this work are available on GitHub (https://github.com/Graham-Brady-Research-Group/AutoregressiveEnsemble_SpatioTemporal_Evolution).

autoregressive prediction↗