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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

No Quantum Utility from Hadron Masses? No, Quantum Utility from Hadron Masses!

Is there a quantum utility in establishing the masses of hadrons? Here we show that the best response is that of Farrés, Capó, and Davis: perhaps, perhaps, perhaps. This is interesting given the general case that particle physics demands quantum computers. For stable hadrons, classical LQCD has achieved sub-percent precision with no sign problem, and quantum computers offer no advantage. For resonances, the Maiani-Testa theorem is an obstruction that quantum simulation is immune to. For nuclei, Wick contractions and signal-to-noise are genuine classical barriers. Underlying these cases is a unified picture connecting the sign problem to Wigner negativity and T gate cost. This manuscript was drafted from extensive interaction with \textsc{Claude}.

Lamm, Henry [Fermilab] (ORCID:0000000330330791)↗
DOE OSTI2026

CoLoRe-2LPT: Lyman-$α$ mock catalogues for the validation of DESI cosmological analyses

The Lyman-$α$ (Ly$α$) forest has become a crucial probe for studying the large-scale structure of the universe at high redshift ($z > 2$), providing powerful constraints on Baryon Acoustic Oscillations (BAO) and the full-shape (FS) clustering of matter. As a key ingredient for upcoming BAO and FS analyses, we present a new generation of fast cosmological Ly$α$ mocks based on second-order Lagrangian perturbation theory (2LPT). These new mocks significantly improve upon previous log-normal approaches, both at accurately capturing small scale clustering and at recovering the non-linear broadening of the BAO peak. They are able to reproduce Ly$α$ statistics within $10\%$ of the latest DESI measurement; including the Ly$α$ bias and the redshift-space distortion $β$ parameter, mean transmitted flux, and 1D power spectrum. The corresponding quasar (QSO) clustering is also improved with respect to previous approaches, calibrated against high-resolution Abacus simulations, recovering the observational QSO linear bias to less than $5\%$ and improving redshift-space distortions via 2LPT velocities and the addition of Fingers-of-God effects. Furthermore, these mocks incorporate high column density systems and metal lines, allowing us to explore the effects and systematics induced by these astrophysical contaminants. This new set of mocks has been key for enhancing the modeling and validation of the DESI DR2 Ly$α$ full shape cosmological analysis. This work provides a physically motivated and computationally efficient tool for simulating current and next-generation Ly$α$ surveys and validating FS and BAO analysis.

Bernal, M.F. Ruiz-Herrera [Madrid, CIEMAT] (ORCID:↗
DOE OSTI1993

Nuclear Safety [Vol. 34, No. 1, January-March 1993]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 1 An Integrated Regional Approach To Risk Management of Industrial Systems, S. Chakraborty and R. Stratton; 9 Annual Technical Meeting of the NRC Cooperative Severe Accident Research Program, E. G. Silver; ACCIDENT ANALYSIS: 13 Deterministic Severe Accident Criteria as Severe Accident Design Criteria and Policy for the New Production Reactor-Heavy Water Reactor, P. T. Rhoads; 20 Proposed Deterministic Severe Accident Criteria for the Heavy Water Reactor-New Production Reactor Containment, K. D. Bergeron, S. E. Slezak, and C. E. Leach; 33 Quasi-Static Core Liquid Level Depression and Long-Term Core Uncovery During a PWR LOCA, Y. Kukita, R. R. Schultz, H. Nakamura, and J. Katayama; 49 LIRA: An Advanced Containment System to Minimize the Accidental Radioactivity Releases, A. Turricchia; 63 Errata to “A Review of Hydrogen Production During Melt/Water Interaction in LWRs,” Vol. 33, No. 4; CONTROL AND INSTRUMENTATION: 64 The Nuplex 80+™ Advanced Control Complex from ABB Combustion Engineering, F. Ridolfo, D. Harmon, and K. Scarola; DESIGN FEATURES: 76 A Scheme for Passive Isolation of the Containment of a Reactor, A. K. Ghosh, V. V. Raj, and K. Kakodkar; 84 Utility Requirements for Safety in the Passive Advanced Light-Water Reactor, T. U. Marston, W. H. Layman, and G. Bockhold, Jr.; WASTE AND SPENT FUEL MANAGEMENT: 91 Activities Related to Waste and Spent Fuel Management, Compiled by M. D. Muhlheim and E. G. Silver; OPERATING EXPERIENCES: 103 Testing Deficiencies in Auxiliary Systems Feedwater Systems, J. D. Kueck; 110 Reactor Shutdown Experience, Compiled by J. W. Cletcher; 113 Selected Safety-Related Events, Compiled by G. A. Murphy; 115 Operating U.S. Power Reactors, Compiled by M. D. Muhlheim and E. G. Silver; RECENT DEVELOPMENTS: 133 General Administrative Activities, Compiled by M. D. Muhlheim and E. G. Silver; 145 Reports, Standards, and Safety Guides, D. S. Queener; 150 Proposed Rule Changes as of Sept. 30, 1992; ANNOUNCEMENTS: 75 Harvard Short Course on Risk: Science, Assessment, and Management; 102 International Conference on Reactor Physics and Reactor Computations; 102 The Fourth International Conference on Nuclear Waste Reprocessing and Waste Management [RECOD ’94]; 132 International Symposium on the Radiological Exposure of the Population of the European Community from Radioactivity in the Mediterranean Sea [MARINA-MED]; 162 International High-Level Radioactive Waste Conference ‘Technology Integration—Above and Below”; 154 The Authors; 158 Indexes to Nuclear Safety, Volume 33.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1987

Development and application of unified algorithms for problems in computational science

A framework is presented for developing computationally unified numerical algorithms for solving nonlinear equations that arise in modeling various problems in mathematical physics. The concept of computational unification is an attempt to encompass efficient solution procedures for computing various nonlinear phenomena that may occur in a given problem. For example, in Computational Fluid Dynamics (CFD), a unified algorithm will be one that allows for solutions to subsonic (elliptic), transonic (mixed elliptic-hyperbolic), and supersonic (hyperbolic) flows for both steady and unsteady problems. The objectives are: development of superior unified algorithms emphasizing accuracy and efficiency aspects; development of codes based on selected algorithms leading to validation; application of mature codes to realistic problems; and extension/application of CFD-based algorithms to problems in other areas of mathematical physics. The ultimate objective is to achieve integration of multidisciplinary technologies to enhance synergism in the design process through computational simulation. Specific unified algorithms for a hierarchy of gas dynamics equations and their applications to two other areas: electromagnetic scattering, and laser-materials interaction accounting for melting.

Shankar, Vijaya↗
DOE OSTI2026

Stochastic tensor contraction for quantum chemistry

Many computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce stochastic tensor contraction to perform such operations with greatly reduced cost, and present its application to the gold-standard quantum chemistry method, coupled cluster theory with up to perturbative triples. For total energy errors more stringent than chemical accuracy, we reduce the computational scaling to that of mean-field theory, while starting to approach the mean-field absolute cost, thereby challenging the existing cost-to-accuracy landscape. Benchmarks against state-of-the-art local correlation approximations further show that we achieve an order-of-magnitude improvement in both total computation time and error, with significantly reduced sensitivity to system dimensionality and electron delocalization. We conclude that stochastic tensor contraction is a powerful computational primitive to accelerate a wide range of quantum chemistry.

Chemical Physics (physics.chem-ph)↗
NASA NTRS1991

A Large-Grain Mapping Approach for Multiprocessor Systems Through Data Flow Model Ph.D. Thesis

A large-grain level mapping method is presented of numerical oriented applications onto multiprocessor systems. The method is based on the large-grain data flow representation of the input application and it assumes a general interconnection topology of the multiprocessor system. The large-grain data flow model was used because such representation best exhibits inherited parallelism in many important applications, e.g., CFD models based on partial differential equations can be presented in large-grain data flow format, very effectively. A generalized interconnection topology of the multiprocessor architecture is considered, including such architectural issues as interprocessor communication cost, with the aim to identify the 'best matching' between the application and the multiprocessor structure. The objective is to minimize the total execution time of the input algorithm running on the target system. The mapping strategy consists of the following: (1) large-grain data flow graph generation from the input application using compilation techniques; (2) data flow graph partitioning into basic computation blocks; and (3) physical mapping onto the target multiprocessor using a priority allocation scheme for the computation blocks.

Kim, Hwa-Soo↗
NASA NTRS1981

Study of high speed complex number algorithms

A method of evaluating the radiation integral on the curved surface of a reflecting antenna is presented. A three dimensional Fourier transform approach is used to generate a two dimensional radiation cross-section along a planer cut at any angle phi through the far field pattern. Salient to the method is an algorithm for evaluating a subset of the total three dimensional discrete Fourier transform results. The subset elements are selectively evaluated to yield data along a geometric plane of constant. The algorithm is extremely efficient so that computation of the induced surface currents via the physical optics approximation dominates the computer time required to compute a radiation pattern. Application to paraboloid reflectors with off-focus feeds in presented, but the method is easily extended to offset antenna systems and reflectors of arbitrary shapes. Numerical results were computed for both gain and phase and are compared with other published work.

Heisler, R.↗
NASA NTRS1997

Science Support for Space-Based Droplet Combustion: Drop Tower Experiments and Detailed Numerical Modeling

This program supports the engineering design, data analysis, and data interpretation requirements for the study of initially single component, spherically symmetric, isolated droplet combustion studies. Experimental emphasis is on the study of simple alcohols (methanol, ethanol) and alkanes (n-heptane, n-decane) as fuels with time dependent measurements of drop size, flame-stand-off, liquid-phase composition, and finally, extinction. Experiments have included bench-scale studies at Princeton, studies in the 2.2 and 5.18 drop towers at NASA-LeRC, and both the Fiber Supported Droplet Combustion (FSDC-1, FSDC-2) and the free Droplet Combustion Experiment (DCE) studies aboard the shuttle. Test matrix and data interpretation are performed through spherically-symmetric, time-dependent numerical computations which embody detailed sub-models for physical and chemical processes. The computed burning rate, flame stand-off, and extinction diameter are compared with the respective measurements for each individual experiment. In particular, the data from FSDC-1 and subsequent space-based experiments provide the opportunity to compare all three types of data simultaneously with the computed parameters. Recent numerical efforts are extending the computational tools to consider time dependent, axisymmetric 2-dimensional reactive flow situations.

Marchese, Anthony J.↗
NASA NTRS2008

Transient Three-Dimensional Startup Side Load Analysis of a Regeneratively Cooled Nozzle

The objective of this effort is to develop a computational methodology to capture the startup side load physics and to anchor the computed aerodynamic side loads with the available data from a regeneratively cooled, high-aspect-ratio nozzle, hot-fired at sea level. The computational methodology is based on an unstructured-grid, pressure-based, reacting flow computational fluid dynamics and heat transfer formulation, a transient 5 s inlet history based on an engine system simulation, and a wall temperature distribution to reflect the effect of regenerative cooling. To understand the effect of regenerative wall cooling, two transient computations were performed using the boundary conditions of adiabatic and cooled walls, respectively. The results show that three types of shock evolution are responsible for side loads: generation of combustion wave; transitions among free-shock separation, restricted-shock separation, and simultaneous free-shock and restricted shock separations; along with the pulsation of shocks across the lip, although the combustion wave is commonly eliminated with the sparklers during actual test. The test measured two side load events: a secondary and lower side load, followed by a primary and peak side load. Results from both wall boundary conditions captured the free-shock separation to restricted-shock separation transition with computed side loads matching the measured secondary side load. For the primary side load, the cooled wall transient produced restricted-shock pulsation across the nozzle lip with peak side load matching that of the test, while the adiabatic wall transient captured shock transitions and free-shock pulsation across the lip with computed peak side load 50% lower than that of the measurement. The computed dominant pulsation frequency of the cooled wall nozzle agrees with that of a separate test, while that of the adiabatic wall nozzle is more than 50% lower than that of the measurement. The computed teepee-like formation and the tangential motion of the shocks during lip pulsation also qualitatively agree with those of test observations. Moreover, a third transient computation was performed with a proportionately shortened 1 s sequence, and lower side loads were obtained with the higher ramp rate.

Wang, Ten-See↗
NASA NTRS2006

Implementing Scientific Simulation Codes Highly Tailored for Vector Architectures Using Custom Configurable Computing Machines

The motivation for this work comes from an observation that amidst the push for Massively Parallel (MP) solutions to high-end computing problems such as numerical physical simulations, large amounts of legacy code exist that are highly optimized for vector supercomputers. Because re-hosting legacy code often requires a complete re-write of the original code, which can be a very long and expensive effort, this work examines the potential to exploit reconfigurable computing machines in place of a vector supercomputer to implement an essentially unmodified legacy source code. Custom and reconfigurable computing resources could be used to emulate an original application's target platform to the extent required to achieve high performance. To arrive at an architecture that delivers the desired performance subject to limited resources involves solving a multi-variable optimization problem with constraints. Prior research in the area of reconfigurable computing has demonstrated that designing an optimum hardware implementation of a given application under hardware resource constraints is an NP-complete problem. The premise of the approach is that the general issue of applying reconfigurable computing resources to the implementation of an application, maximizing the performance of the computation subject to physical resource constraints, can be made a tractable problem by assuming a computational paradigm, such as vector processing. This research contributes a formulation of the problem and a methodology to design a reconfigurable vector processing implementation of a given application that satisfies a performance metric. A generic, parametric, architectural framework for vector processing implemented in reconfigurable logic is developed as a target for a scheduling/mapping algorithm that maps an input computation to a given instance of the architecture. This algorithm is integrated with an optimization framework to arrive at a specification of the architecture parameters that attempts to minimize execution time, while staying within resource constraints. The flexibility of using a custom reconfigurable implementation is exploited in a unique manner to leverage the lessons learned in vector supercomputer development. The vector processing framework is tailored to the application, with variable parameters that are fixed in traditional vector processing. Benchmark data that demonstrates the functionality and utility of the approach is presented. The benchmark data includes an identified bottleneck in a real case study example vector code, the NASA Langley Terminal Area Simulation System (TASS) application.

Rutishauser, David↗
NASA NTRS1990

Modeling reality

Although powerful computers have allowed complex physical and manmade hardware systems to be modeled successfully, we have encountered persistent problems with the reliability of computer models for systems involving human learning, human action, and human organizations. This is not a misfortune; unlike physical and manmade systems, human systems do not operate under a fixed set of laws. The rules governing the actions allowable in the system can be changed without warning at any moment, and can evolve over time. That the governing laws are inherently unpredictable raises serious questions about the reliability of models when applied to human situations. In these domains, computers are better used, not for prediction and planning, but for aiding humans. Examples are systems that help humans speculate about possible futures, offer advice about possible actions in a domain, systems that gather information from the networks, and systems that track and support work flows in organizations.

Denning, Peter J.↗
DOE OSTI2025

Quantum Information for Fusion Energy Sciences (Final Technical Report)

The simulation of plasma dynamics is a critical area of Fusion Energy Sciences (FES) due to it’s usefulness in predicting, controlling, and confining plasmas in the context of potential fusion reactors. The simulation of plasmas is a computationally difficult problem in both classical and quantum physics, motivating investigation into the potential of quantum computers to simulate these systems. This project took several concrete steps towards this goal by developing tools for improving the control, characterization, and calibration of quantum gates on a superconducting quantum computer, developing error suppression and mitigation tools to reduce errors on the quantum computer, and utilizing these advancements to simulate reduced models of plasma dynamics on the quantum computer. In order to efficiently simulate plasma physics, an optimal control method which synthesizes, directly at the pulse level, any quantum gate on qubit and qutrit systems was developed. Using four superconducting transmon quantum processors at Rigetti and LLNL, it was demonstrated that any arbitrary quantum gate on qubits and qutrits could be implemented with high fidelity, leading to a significantly reduced length of a gate sequence. A problem of interest in FES is the nonlinear optical process of laser pulse compression within a plasma. Since quantum physics is linear, simulating nonlinear operations is not naturally feasible on a quantum computer, however it is possible to simulated a quantized version of the nonlinear process. A quantization approach to convert nonlinear wave-wave interaction problems to Hamiltonian simulation problems was developed and demonstrated using two qubits on a Rigetti device. In this experiment, a number of error suppression and mitigation techniques were investigated to determine how best to utilize the finite quantum resources. This study provides an example of how plasma problems may be solved on near-term, noisy quantum computing platforms and identified a promising set of techniques. Building on the insights of these experiments, the investigation turned to linear electron-plasma wave physics. A connection was identified between a local one-dimensional lattice spin model and linear wave phenomena, allowing a plasma physics problem to be efficiently mapped to the quantum computer. In this framework, reflection and transmission of plasma waves at a sharp boundary was studied, as well as the propagation of waves through an inhomogeneous plasma medium. In addition to the suite of error suppression and mitigation techniques developed, this experiment introduced the use of a digital-analog gate scheme designed to efficiently simulate the plasma Hamiltonian. With hardware available at the conclusion of the project, simulation at the scale of 9 qubits and 15 timesteps (60 entangling layers) was achieved.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

ChemComp: Compiling and Computing with Chemical Reaction Networks

The exponential growth in computing demands driven by scientific computing, data analytics, and artificial intelligence is pushing conventional CMOS-based high-performance computing systems to their physical and energy efficiency limits. As we approach the era of post-exascale computing, disruptive approaches are necessary to overcome these barriers and achieve substantial gains in energy efficiency. Analog and hybrid digital-analog computing systems have emerged as promising alternatives, offering the potential for orders-of-magnitude improvements in efficiency. Among these, biochemical computing stands out as a novel paradigm capable of leveraging the natural efficiency of chemical reactions, which have shown promise in solving optimization problems by converging to steady states. By scaling up reaction networks or reaction vessel sizes, biochemical systems present an opportunity to meet the high-performance demands of modern computing tasks. Despite their promise, significant theoretical and practical challenges remain, particularly in formulating and mapping computational problems to chemical reaction networks (CRNs) and designing viable biochemical computing devices. This paper addresses these challenges by introducing new ideas to ChemComp, a compilation and emulation framework for chemical computation. This work describes the mechanisms through which solutions to ordinary differential equations (ODEs) that can be represented as CRN systems can be achieved. Furthermore, we explain the design principles of an ODE dialect implemented as a multi-level intermediate representation (MLIR) compiler extension that will be coupled with existing infrastructure. We demonstrate the potential of our framework through a case study emulating a simplified chemical reservoir computing device. This work establishes foundational tools and methodologies necessary to harness the computational power of chemistry, paving the way for the development of energy-efficient, high-performance computing systems tailored to contemporary and future computational needs.

Bohm Agostini, Nicolas↗
DOE OSTI2024

Operational experience and R&D results using the Google Cloud for High-Energy Physics in the ATLAS experiment

The ATLAS experiment at CERN relies on a Worldwide Distributed Computing Grid infrastructure to support its physics program at the Large Hadron Collider. ATLAS has integrated cloud computing resources to complement its Grid infrastructure and conducted an R&D program on Google Cloud Platform. These initiatives leverage key features of commercial cloud providers: lightweight configuration and operation, elasticity and availability of diverse infrastructures. Here this paper examines the seamless integration of cloud computing services as a conventional Grid site within the ATLAS workflow management and data management systems, while also offering new setups for interactive, parallel analysis. It underscores pivotal results that enhance the on-site computing model and outlines several R&D projects that have benefited from large-scale, elastic resource provisioning models. Furthermore, this study discusses the impact of cloud-enabled R&D projects in three domains: accelerators and AI/ML, ARM CPUs and columnar data analysis techniques.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRSDate not supplied

Enabling in-time Prognostics with Surrogate Modeling through Physics-enhanced Dynamic Mode Decomposition Method

Computational models provide essential quantitative tools for assessing and predicting the health and performance of physical systems. However, high-fidelity models are rarely used in real-time operations or large optimization loops, due to their time-intensive nature. A common approach to improving computational efficiency of prognosis is to employ surrogate models. Such models can significantly decrease computation time for some accuracy loss. In this context, use of Dynamic Mode Decomposition (DMD) is proposed to generate surrogate models for lithium-ion (Li-ion) battery discharge. DMD has been suggested and used successfully in the area of fluid dynamics for over a decade, but it has not been applied to the PHM domain, where far-ahead prediction of nonlinear behavior is crucial to propagate faults or predict Remaining Useful Life (RUL). For Li-ion battery health management, the standard application of DMD using only the observable quantities of interest was unable to capture the nonlinear discharge of batteries exhibited in lab testing. The Koopman theory, however, provides a mechanism to tradeoff low dimensional nonlinear models with high-dimensional linear ones in a DMD framework, by augmenting nonlinear state variables into the system representation. In this way, DMD allows for configurable simulation accuracy dependent on the dimensionality of the Koopman operator. For battery health management, we augmented the observable variables with the hidden states of a higher-fidelity physics model to build the DMD surrogate. In comparison to a high-fidelity model, the surrogate improved computational efficiency with only a minimal loss of accuracy, and enabled long-term prognostics horizons. A generalized method for this was implemented in the prog models python package.

prognostics and health management↗
DOE OSTI2025

Elucidating the Role of Electric Fields in Fe Oxidation via an Environmental Atom Probe

Abstract We quantify the effects of intensely applied electric fields on the Fe oxidation mechanism. The specimen are pristine Fe single crystals exposing a variety of surface structures identified by field ion microscopy. These crystals are simultaneously exposed to low pressures of pure oxygen gas, on the order of 10 −7 mbar, while applying intense electric fields on their surface of several tens of volts per nanometer. The local composition of the different surface structures is probed directly and in real time using an Environmental Atom Probe and successfully compared with first principles‐based models. We found that rough Fe{244} and Fe{112} facets are more reactive toward oxygen than compact Fe{024} and Fe{011} facets. Results demonstrate that the influence of an electric field on the oxidation kinetics depends on the timescales that are involved as the system evolves toward equilibrium. The initial oxidation kinetics show that strong increases in electric fields facilitate the formation of an oxide. However, as one approaches equilibrium, high field values mitigate this formation. Ultimately, this study elucidates how high externally applied electric fields can be used to dynamically exploit reaction dynamics at the nanoscale towards desired products in a catalytic reaction at mild reaction conditions.

Lambeets, Sten V. [Physical and Computational Scie↗