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Advanced Computing Annual Report 2025 [Slides]

In Fiscal Year (FY) 2025, the National Laboratory of the Rockies (NLR) continued to advance computing as a cornerstone of energy innovation, expanding the Kestrel high-performance computing (HPC) system to 56 peak petaflops. This growth strengthened Kestrel's role as a national asset for applied energy research, enabling larger, more complex simulations and accelerating the integration of artificial intelligence (AI) methods across the laboratory's computing portfolio. In FY 2025, AI was a component of most projects running on Kestrel, underscoring its central role in modern energy science and engineering. Kestrel supported a broad and diverse set of 507 modeling and simulation projects, engaging 855 researchers across the U.S. Department of Energy's (DOE's) Office of Critical Minerals and Energy Innovation (CMEI) portfolio and other offices, as well as partners from industry, academia, and utilities. These efforts span critical materials discovery, energy systems modeling, grid modernization, advanced manufacturing, and other areas essential to strengthening U.S. energy security and competitiveness. Together, these collaborations produced 708 technical outputs, including 293 peer-reviewed publications, reflecting both the depth and impact of the science enabled by NLR's computing capabilities. This year's report highlights the growing importance and benefit of AI throughout NLR's research programs and features work by early career researchers who are helping shape the future of computing-enabled energy innovation. Explore these sections and the many project successes captured in the pages that follow.

97 MATHEMATICS AND COMPUTING↗

Quantum materials for nanosensing and fault-tolerant quantum computing

New concepts of symmetry related to topological order emerged from the discovery of the fractional quantum Hall effect and high-temperature superconductivity in strongly correlated electron systems. This led to the study of quantum materials-- materials exhibiting emergent quantum phenomena with no classical analogues. While these materials have engendered exciting basic materials science and physics, realizing novel devices is a key challenge in the field. The goal of this proposal is to harness the unique properties of topological materials for quantum computing and quantum sensing applications. In this project, we investigated a variety of topological superconducting platforms and identified three technologies that can benefit from their quantum properties: quantum memory, single-photon detection, and non reciprocal electronics. The platforms developed in this work will be broadly useful to National Security and Basic Science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

CONUS-wide Projected Flood Frequency and Uncertainty Estimates, Version 1.0

This dataset presents a large-ensemble of CONUS-wide projected flood frequency and uncertainty estimates across ~2.7 million NHDPlusV2 river reaches over the CONUS. The framework producing this dataset leverages a multi-model, uncertainty-aware modeling framework that allows evaluating shifts in flood frequences at the stream reach level across the CONUS. CONUS-wide ensemble streamflow projections generated from hydrologic simulations driven by downscaled and bias-corrected Coupled Model Intercomparison Project Phase 6 (CMIP6) outputs are used to derive these flood frequency and uncertainty estimates over the period 1980 - 2099. A spatially consistent regional L-moment algorithm is applied across clusters defined by the US Hydrologic Unit Code Subregions (HUC4s and HUC8s) and NHDPlusV2 stream orders to estimate flood frequencies. The dataset also includes at-site based flood estimates that allow for the comparison between local and regional approach-based estimates, assess projected changes, and characterize their uncertainties. For more reliable estimation of rare flood frequencies such as 500 and 1000-year return periods, super-ensemble based estimates are also included in the dataset. This dataset is derived to support the "Impact-Informed Dam Safety Risk Assessment for Securing Hydropower Assests" project for the US Department of Energy (DOE) Hydropower and Hydrokinetic Office (H2O). For further details, refer to Kao et al. (2022), Ghimire et al. (2023), Ghimire et al. (2025), and Hosking and Wallis (1997).

Ghimire, Ganesh [ORNL] (ORCID:0000000242843941)↗

CMIP6-based Multi-model Streamflow Projections over the Conterminous US, Version 1.1

This dataset presents an ensemble of streamflow projections covering the conterminous United States (CONUS), developed to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). Multiple Coupled Models Intercomparison Project phase 6 (CMIP6) Global Climate Models (GCMs) were downscaled using either statistical (DBCCA) or dynamical (RegCM) downscaling methods, based on two meteorological reference datasets (Daymet and Livneh). Subsequently, the downscaled precipitation, temperature, and wind speed data were used to drive two calibrated hydrologic models (VIC and PRMS), with total runoff routed through the Routing Application for Parallel computatIon of Discharge (RAPID) routing model, producing an ensemble of streamflow projections across 2.7 million NHDPlusV2 stream reaches across the CONUS. Each ensemble member covers the 1980-2019 baseline and 2020-2059 near-future periods under the high-end (SSP585) emission scenario. Additionally, using only DBCCA and Daymet, the projections extend to the 2060-2099 far-future period and encompass three additional emission scenarios (SSP370, SSP245, and SSP126). This dataset is designed to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). For further details, refer to Kao et al. (2022), Rastogi et al. (2022), and Ghimire et al. (2023).

13 HYDRO ENERGY↗

Disruption of Commercial Solar Inverter System by TLS Proxy Man-in-the-Middle Attack

Transport Layer Security (TLS) is a cryptographic protocol that encrypts communication data, providing end-to-end communication encryption and authentication. Currently, TLS is widely adopted for securing communication between servers and end devices, including solar inverter systems. Therefore, users/operators can securely access the solar inverters through a web user interface (WebUI) application programmable interface (API) on a PC or server over TLS-enabled Wi-Fi or Ethernet. However, the security of the TLS-based network becomes compromised if it is breached by a TLS proxy man-in-the-middle (MITM) exploit. This report explores potential vulnerabilities in a commercial solar inverter system that leverages a TLS proxy MITM and discusses the impacts through assume-breached penetration testing. Furthermore, the paper explores recommended mitigation methods against the TLS proxy MITM exploit in solar inverters.

97 MATHEMATICS AND COMPUTING↗

EQSIM: Exascale Predictions of Earthquake Effects on Critical Infrastructure

The great “San Francisco” earthquake of 1906 is one of the most recognized, and sobering, demonstrations of the havoc that can be caused by the sudden and violent movement of Earth’s tectonic plates. The estimated 7.9-magnitude quake and subsequent fires decimated the major metropolis and surrounding areas: buildings turned to ruins, hundreds of thousands of people left homeless, and a death toll exceeding 3,000. Today, as evidenced by the catastrophic 7.8-magnitude earthquake that struck Turkey in February 2023, these events still present a significant danger to life and economic security. To mitigate the potential devastation of future earthquakes and better prepare for these inevitable events, researchers are turning to high-performance computers to simulate the underlying geophysical processes and accurately quantify associated risks to critical infrastructure.

42 ENGINEERING↗

Demystifying Cyberattacks: Potential for Securing Energy Systems With Explainable AI : Preprint

Modernization of energy systems has led to in- creased interactions among multiple critical infrastructures and diverse stakeholders making the challenge of operational decision making more complex and at times beyond cognitive capabilities of human operators. The state-of-the-art machine learning and deep learning approaches show promise of supporting users with complex decision-making challenges, such as those occurring in our rapidly transforming cyber-physical energy systems. However, successful adoption of data-driven decision support technology for critical infrastructure will be dependent on the ability of these technologies to be trustworthy and contextually interpretable. In this paper, we investigate the feasibility of implementing XAI for interpretable detection of cyberattacks in the energy system. Leveraging a proof-of-concept simulation use case of detection of a data falsification attack on a photovoltaic system using XGBoost algorithm, we demonstrate how Local Interpretable Model-Agnostic Explanations (LIME), a flavor XAI approach, can help provide contextual and actionable interpretation of cyberattack detection.

artificial intelligence↗

SECURED: Simulator-Enhanced Control and Understanding of Reactor systems for cyber-Event Defense

The study discusses a learning approach for analyzing cyber-events in reactor systems using integrated hardware and personal computer simulator models. Key points include the rise in cyber-attacks and their sophistication in industrial control systems (ICS), the necessity for awareness, understanding, resource allocation, and preparation to combat these threats, and the digital transformation of old and new nuclear plants, increasing their exposure to cyber threats. It highlights the cyber vulnerabilities of advanced reactor systems, which rely on digital instrumentation and control for operations and safety functions, making them susceptible to cyber-attacks. The approach involves demonstrating reactor system plant ICS cyber-attacks under various operational conditions utilizing tools like simulator models and hardware-based kits. A strategic solution approach tailored to critical infrastructure is emphasized, along with community engagement for public and government support, adopting effective learning approaches, and the preparation for anticipated future challenges. The presentation concludes with a call to action to address challenges, leverage opportunities, and advance through lesson learning in cybersecurity for nuclear energy systems.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Radsource Mr: Mixed Reality Planning Tool For Radioactive Recovery

The RadSource MR system leverages Meta Quest 3's advanced mixed reality capabilities to create a comprehensive spatial planning platform for end-of-life sealed radioactive source recovery operations. The application utilizes the Quest 3's high-resolution passthrough cameras and spatial mapping algorithms to generate accurate 3D environmental models. Core technical components include: (1) Real-time spatial measurement algorithms calculating distances, angles, slopes, and surface areas with sub-centimeter accuracy; (2) Virtual object placement system allowing users to position digital representations of recovery equipment (trailers, containment vessels, protective barriers) within the real environment; (3) Voice recording and annotation system for hands-free documentation in protective equipment; (4) 3D mesh capture and storage capabilities for post-operation analysis and regulatory documentation. (5) Procedure documentation is available for viewing in Mixed Reality, providing an innovative and convenient way to access the information during pre-visit and inspection activities. (6) Support for screen capture for the view for real world and virtual objects together to use it later for planning. The system integrates computer vision techniques for environmental understanding, spatial mathematics for precise measurements, and human-computer interaction principles optimized for hazardous environment operations. Data persistence allows teams to save and share planning sessions across multiple stakeholders while maintaining operational security requirements.

Khadka, Rajiv [Idaho National Laboratory (INL), Id↗

"Forward" Projects Boost U.S. Leadership in Advanced Computing and Artificial Intelligence

High-performance computing (HPC) has been an indispensable research tool for accessing physical realms difficult, or impossible, achieve with experiment alone. For several decades, the Department of Energy’s (DOE’s) Office of Science has deployed sophisticated HPC systems for solving the nation’s most pressing grand challenge problems in energy, climate change, and human health. In addition, DOE’s National Nuclear Security Administration (NNSA) has adeptly applied HPC in support of key national security objectives, such as nuclear science and stockpile modernization and stewardship. Over time, HPC systems have become increasingly more complex and capable, and as each new machine has come online, scientists and engineers have taken advantage of vast increases in compute power to accelerate scientific discoveries and engineering innovation.

42 ENGINEERING↗

Supporting ARPA-E Power Grid Optimization (Final Report)

Pacific Northwest National Laboratory (PNNL), Arizona State University (ASU), Georgia Institute of Technology (Georgia Tech), Los Alamos National Laboratory (LANL), National Renewable Energy Laboratory (NREL), Texas A&M University (TAMU), The University of Texas at Austin (UT), and the University of Wisconsin-Madison (UW-M) supported the ARPA-E Grid Optimization (GO) Competition by providing a common problem formulation, data format, datasets, evaluation mechanism, scoring, rules, and results that resulted in the awarding of $\$9.24$ million dollars to teams from academia, industry, and national labs for solving three sets of increasingly difficult non-linear, security- constrained AC Optimal Powerflow (AC-OPF) optimization problems in order to increase the efficiency of the US Electric Grid. It is estimated that a 1% increase in efficiency can save $\$1$ billion. Current industry practices typically use a linear DC model (DC-OPF) in order solve the OPF problem within the time constraints of the operation schedule. The GO Competition challenges the best power engineers, mathematicians, and computer scientists to make possible operational decisions based on accurate physical models. To accomplish this, the GO Competition created a series of Challenges and funded teams to produce the best solver. Challenge 1 was to solve the security constrained Alternating Current Optimal Power Flow (ACOPF) problem. Challenge 2 extended that to by adding adjustable transformer tap ratios, phase shifting transformers, switchable shunts, price-responsive demand, ramp rate constrained generators and loads, and fast-start unit commitment (UC). Furthermore, Challenge 2 was a maximization problem while Challenge 1 was a minimization problem. While Challenge 3 was being developed, the entrants were invited to find better solutions to the Challenge 2 synthetic datasets with no restrictions on time, hardware, or algorithms. The Challenge 2 solutions turned out to be very good. Challenge 3 expanded the Challenge 2 problem further by using multiperiod dynamic markets, including advisory models for extreme weather events, day-ahead markets, and the real-time markets with an extended look-ahead. These problems included active bid-in demand and topology optimization. Together the Challenges used nearly 30 million CPU hours. Since each team was working on the same problem, using the same data, and running on the same hardware, fair comparisons could be drawn as to the best solver. The datasets were varied enough, however, that the best solver for one dataset was not necessarily the best at another, so cumulative scores were used. The process was managed by the PNNL maintained website https://GOCompetition.energy.gov, where Entrants could find information about the problem, the data, the rules, submit their solver for evaluation, and see the scores of all the competing teams on a Leaderboard. Interest was world-wide but only American teams were eligible for prizes. The Competition has produced 34 journal articles 115 papers and been cited over 500 times in the literature, including 12 dissertations (4 from foreign countries; Columbia (2), Germany, and Italy) and 3 from the DOE ExaScale project. Software developed by Pearl Street Technologies for Challenges 1 and 2 is now deployed by Southwest Power Pool (SPP) and Midcontinent Independent Service Operator (MISO). Other teams have received inquiries from venture capitalists. Google DeepMind has thanked the Competition for making the datasets developed for the Competition public. They are using it to train machine learning models. The larger datasets have billions of unknowns to be solved for, but only a small percent matter in the final solution. Knowing what unknowns are important can dramatically speedup the solution.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Direct Nonlinear Approximation for Security Region Boundary of Integrated Energy Systems: A Polynomial Chaos Expansion Solution

The strong interdependence of electricity, gas, and heating systems can facilitate fault propagation within integrated energy systems (IESs), posing significant challenges to secure operation. This paper proposes a polynomial chaos expansion (PCE)-based approximation method to accurately characterize the IES security region boundary (IES–SRB). By integrating the Karush-Kuhn-Tucker conditions with PCE theory, the IES-SRB approximation problem is reformulated as a set of nonlinear equations concerning the approximation coefficients. Using the Galerkin projection method, these equations are further transformed into a system of projection equations that govern the polynomial approximation coefficients in the IES-SRB approximation. To reduce computational complexity while maintaining high approximation accuracy, a piecewise polynomial approximation method is proposed. Numerical studies on the E39-G20-H6 and E118-G96-H52 IES test systems demonstrate that the proposed method can accurately and effectively construct IES security regions.

Wu, Chenghao [Northeast Electric Power University]↗

Efficiently Verifiable Quantum Advantage on Near-Term Analog Quantum Simulators

Existing schemes for demonstrating quantum computational advantage are subject to various practical restrictions, including the hardness of verification and challenges in experimental implementation. Meanwhile, analog quantum simulators have been realized in many experiments to study novel physics. In this work, we propose a quantum advantage protocol based on verification of an analog quantum simulation, in which the verifier need only run an O ( λ 2 ) -time classical computation, and the prover need only prepare O ( 1 ) samples of a history state and perform O ( λ 2 ) single-qubit measurements, for a security parameter λ . We also propose a near-term feasible strategy for honest provers and discuss potential experimental realizations. Published by the American Physical Society 2025

Liu, Zhenning (ORCID:000000020794419X)↗

FAIR Ecosystems for Science at Scale

High Performance Computing (HPC) centers provide resources to users who require greater scale to “get science done”. They deploy infrastructure with singular hardware architectures, cutting-edge software environments, and stricter security measures as compared with users’ own resources. As a result, users often create and configure digital artifacts in ways that are specialized for the unique infrastructure at a given HPC center. Each user of that center will face similar challenges as they develop specialized solutions to take full advantages of the center’s resources, potentially resulting in significant duplication of effort. Much duplicated effort could be avoided, however, if users of these centers found it easier to discover others’ solutions and artifacts as well as share their own. The FAIR principles address this problem by presenting guidelines focused around metadata practices to be implemented by vaguely defined “communities”; in practice, these tend to gather by domain (e.g. bioinformatics, geosciences, agriculture). Domain-based communities can unfortunately end up functioning as silos that tend both to inhibit sharing of solutions and best practices as well as to encourage fragile and unsustainable improvised solutions in the absence of best-practice guidance. We propose that these communities pursuing “science at scale” be nurtured both individually and collectively by HPC centers so that users can take advantage of shared challenges across disciplines and potentially across HPC centers. We describe an architecture based on the EOSC-Life FAIR Workflows Collaboratory, specialized for use with and inside HPC centers such as the Oak Ridge Leadership Computing Facility (OLCF), and we speculate on user incentives to encourage adoption. We note that a focus on FAIR workflow components rather than FAIR workflows is more likely to benefit the users of HPC centers.

Wilkinson, Sean [ORNL] (ORCID:0000000214437479)↗

Regularizing the linearly extrapolated BDF2 scheme for incompressible flows with time relaxation

This paper presents a highly-efficient finite element scheme for the time relaxation model (TRM). The efficiency is achieved through the second-order BDF2 time-stepping scheme with linear extrapolation (BDF2LE). The accuracy of the scheme is also greatly enhanced through the use of the divergence-free Scott-Vogeulis finite elements, and van Cittert approximate deconvolution. A complete finite element analysis is provided, which includes rigorous proofs for the stability, well-possessedness, and convergence of both velocity and pressure solutions. Furthermore, we also demonstrate that the inclusion of the linear time relaxation term preserves the long-time stability of the unregularized BDF2LE scheme. Finally, numerical experiments are presented that demonstrate the added stability and accuracy that time relaxation can provide.

97 MATHEMATICS AND COMPUTING↗