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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Extracting symplectic maps for space-charge dominated beams

Symplecticity of transfer maps is important for reliable evaluation of space-charge dominated beams in accelerators. Unfortunately, most simulation codes that include collective effects, such as space charge, do not use canonical phase-space variables and therefore are not symplectic in the presence of electromagnetic fields. In this paper, we present a numerical method to extract local linear symplectic transfer maps using particle tracking simulation code for space-charge dominated beams. We demonstrate this method for the photoinjector (113 MHz SRF gun) section of the Coherent electron Cooling (CeC) Proof of Principle (POP) experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Universal time scalings of sensitivity in Markovian quantum metrology

Assuming Markovian time evolution of a quantum sensing system, we study the general characterization of the optimal sensitivity scalings with time, under most general quantum control protocols. We allow the estimated parameter to influence both the Hamiltonian as well as the dissipative part of the quantum master equation and focus on the asymptotic-time along with the short-time sensitivity scalings. We find that via simple algebraic conditions (in terms of the Hamiltonian, the jump operators as well as their parameter derivatives), one can characterize the four classes of metrological models that represent: quadratic-linear, quadratic-quadratic, linear-linear, and linear-quadratic time scalings. We also investigate the relevant time scales on which the transition between the two regimes appears. Additionally, we provide universal numerical methods to obtain quantitative bounds on sensitivity that are the tightest that exist in the literature. Simplicity and universality of our results make it suitable for diverse applications in quantum metrology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Diabatic error and propagation of Majorana zero modes in interacting quantum dots systems

Motivated by recent experimental progress in realizing Majorana zero modes (MZMs) using quantum dot systems, we investigate the diabatic errors associated with the movement of those MZMs. The movement is achieved by tuning time-dependent gate potentials applied to individual quantum dots, effectively creating a moving potential wall. To probe the optimized movement of MZMs, we calculate the experimentally accessible time-dependent fidelity and local density-of-states using many-body time-dependent numerical methods. Furthermore, our analysis reveals that an optimal potential wall height is crucial to preserve the well-localized nature of the MZM during its movement. Moreover, we analyze diabatic errors in realistic quantum-dot systems, incorporating the effects of repulsive Coulomb interactions and disorder in both hopping and pairing terms. Additionally, we provide a comparative study of diabatic errors arising from the simultaneous versus sequential tuning of multiple gates during the MZMs movement. Finally, we estimate the timescale required for MZM transfer in a six-quantum-dot system, demonstrating that MZM movement is feasible and can be completed well within the qubit's operational lifetime in practical quantum-dot setups.

Density of states↗
DOE OSTI2025

Thermodynamics of the dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 in applied magnetic fields

The recently discovered dipole-octupole pyrochlore magnet Ce 2 Hf 2 O 7 is a promising three-dimensional quantum spin liquid candidate which shows no signs of ordering at low temperature. Here we investigate the thermodynamic response to magnetic fields applied along the global [110] direction using specific heat measurements and fits using numerical methods, and solve the corresponding magnetic structure using neutron diffraction. Specific heat data in moderate fields are reproduced well, however, at high fields the agreement is not satisfactory. We especially observe a two-step release of entropy, a finding that demands a review of both theory and experiment. We address it within the framework of three possible scenarios, including an analysis of the crystal field Hamiltonian not restricted to the two-dimensional single-ion doublet subspace. We conclusively rule out two of these scenarios and find qualitative agreement with a simple model of field misalignment with respect to the crystalline direction. As a result, we discuss the implications of our findings for [111] applied fields and for future experiments on Ce 2 Hf 2 O 7 and its sister compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Quantum chaos on edge

Recently, the physics of many-body quantum chaotic systems close to their ground states has come under intensified scrutiny. Such studies are motivated by the emergence of model systems exhibiting chaotic fluctuations throughout the entire spectrum [the Sachdev-Ye-Kitaev (SYK) model being a renowned representative] as well as by the physics of holographic principles, which likewise unfold close to ground states. Interpreting the edge of the spectrum as a quantum critical point, here we combine a wide range of analytical and numerical methods to the identification and comprehensive description of two different universality classes: the near edge physics of “sparse” and the near edge of “dense” chaotic systems. The distinction lies in the ratio between the number of a system's random parameters and its Hilbert space dimension, which is exponentially small or algebraically small in the sparse and dense case, respectively. Notable representatives of the two classes are generic chaotic many-body models (sparse) and invariant random matrix ensembles or chaotic gravitational systems (dense). While the two families share identical spectral correlations at energy scales comparable to the level spacing, the density of states and its fluctuations near the edge are different. Considering the SYK model as a representative of the sparse class, we apply a combination of field theory and exact diagonalization to a detailed discussion of its edge spectrum. Conversely, Jackiw-Teitelboim gravity is our reference model for the dense class, where an analysis of the gravitational path integral and random matrix theory reveal universal differences to the sparse class, whose implications for the construction of holographic principles we discuss. Published by the American Physical Society 2024

Altland, Alexander (ORCID:0000000229914805)↗
DOE OSTI2025

Superspin renormalization and slow relaxation in random spin systems

We develop an excited-state real-space renormalization group (RSRG-X) formalism to describe the dynamics of conserved densities in randomly interacting spin-12 systems. Our formalism is suitable for systems with U(1) and Z2 symmetries, and we apply it to chains of randomly positioned spins with dipolar XX+YY interactions, as arise in Rydberg quantum simulators and other platforms. The formalism generates a sequence of effective Hamiltonians that provide approximate descriptions for dynamics on successively smaller energy scales. These effective Hamiltonians involve “superspins”: two-level collective degrees of freedom constructed from (anti)aligned microscopic spins. Conserved densities can then be understood as relaxing via coherent collective spin flips. For the well-studied simpler case of randomly interacting nearest-neighbor XX+YY chains, the superspins reduce to single spins. Our formalism also leads to a numerical method capable of simulating the dynamics up to an otherwise inaccessible combination of large system size and late time. Focusing on disorder-averaged infinite-temperature autocorrelation functions, in particular the spin survival probability Sp¯(t), we demonstrate quantitative agreement between our algorithm and exact diagonalization (ED) at low but nonzero frequencies. Such agreement holds for chains with nearest-neighbor, next-nearest-neighbor, and long-range dipolar interactions. Our results indicate decay of Sp¯(t) slower than any power law and feature no significant deviation from the ∼1/ln2(t) asymptote expected from the infinite-randomness fixed-point of the nearest-neighbor model. We also apply the RSRG-X formalism to two-dimensional long-range systems of moderate size and find slow late-time decay of Sp¯(t).

Zhao, Yi J↗
DOE OSTI2024

Designs from Local Random Quantum Circuits with SU ( d ) Symmetry

The generation of k -designs (pseudorandom distributions that emulate the Haar measure up to k moments) with local quantum circuit ensembles is a problem of fundamental importance in quantum information and physics. Despite the extensive understanding of this problem for ordinary random circuits, the crucial situations in which symmetries or conservation laws are in play are known to pose fundamental challenges and remain little understood. Here, we construct explicit local unitary ensembles that can achieve high-order unitary k -designs under transversal continuous symmetry, in the particularly important SU ( d ) case. Specifically, we define the convolutional quantum alternating (CQA) group generated by 4-local SU ( d ) -symmetric Hamiltonians as well as associated 4-local SU ( d ) -symmetric random unitary circuit ensembles and prove that they form and converge to SU ( d ) -symmetric k -designs, respectively, for all k < n ( n − 3 ) / 2 , with n being the number of qudits. A key technique that we employ to obtain the results is the Okounkov-Vershik approach to S n representation theory. To study the convergence time of the CQA ensemble, we develop a numerical method using the Young orthogonal form and the S n branching rule. We provide strong evidence for a subconstant spectral gap and certain convergence time scales of various important circuit architectures, which contrast with the symmetry-free case. We also provide comprehensive explanations of the difficulties and limitations in rigorously analyzing the convergence time using methods that have been effective for cases without symmetries, including Knabe’s local gap threshold and Nachtergaele’s martingale methods. This suggests that a novel approach is likely necessary for understanding the convergence time of SU ( d ) -symmetric local random circuits. Published by the American Physical Society 2024

Li, Zimu (ORCID:0000000314736492)↗
DOE OSTI2025

Complementarity-based complementarity: The choice of mutually unbiased observables shapes quantum uncertainty relations

Quantum uncertainty relations impose fundamental limits on the joint knowledge that can be acquired from complementary observables: Perfect knowledge of a quantum state in one basis implies maximal indetermination in all other mutually unbiased bases (MUBs). Uncertainty relations derived from joint properties of the MUBs are generally assumed to be uniform, irrespective of the specific observables chosen within a set. In this work, we demonstrate instead that the uncertainty relations can depend on the choice of observables. Through both experimental observation and numerical methods, we show that selecting different sets of three MUBs in a five-dimensional quantum system results in distinct uncertainty bounds, i.e., in varying degrees of complementarity, in terms of both entropy and variance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

A Semi-Analytical Approach for State-Space Electromagnetic Transient Simulation

Here, this paper proposes a semi-analytical approach for efficient and accurate electromagnetic transient (EMT) simulation of a power grid. The approach first derives a high-order semi-analytical solution (SAS) of the grid’s state-space EMT model using the differential transformation (DT), and then evaluates the solution over enlarged, variable time steps to significantly accelerate the simulations while maintaining its high accuracy on detailed fast EMT dynamics. The approach also addresses switches during large time steps by using a limit violation detection algorithm with a binary search-enhanced quadratic interpolation. Case studies are conducted on EMT models of the IEEE 39-bus system and large-scale systems to demonstrate the merits of the new simulation approach against traditional numerical methods.

electromagnetic transient↗
DOE OSTI2024

Fully quantum algorithm for mesoscale fluid simulations with application to partial differential equations

Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based mesoscale numerical methods can be executed as efficient quantum algorithms due to their statistical features. This approach revises a quantum algorithm for lattice gas automata to reduce classical computations and state preparation at every time step. For this, the algorithm approximates the qubit relative phases and subtracts them at the end of each time step. Phases are evaluated using the iterative phase estimation algorithm and subtracted using single-qubit rotation phase gates. Further, this method optimizes the quantum resource required and makes it more appropriate for near-term quantum hardware. We also demonstrate how the checkerboard deficiency that the D1Q2 scheme presents can be resolved using the D1Q3 scheme. The algorithm is validated by simulating two canonical partial differential equations: the diffusion and Burgers' equations on different quantum simulators. We find good agreement between quantum simulations and classical solutions for the presented algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

New results in the CTEQ-TEA global analysis of parton distributions in the nucleon

This report summarizes the latest developments in the CTEQ-TEA global analysis of parton distribution functions (PDFs) in the nucleon. The focus is on recent NNLO fits to high-precision LHC data at 8 and 13 TeV, including Drell–Yan, jet, and top-quark pair production, pursued on the way toward the release of the new generation of CTEQ-TEA general-purpose PDFs. The report also discusses advancements in statistical and numerical methods for PDF determination and uncertainty quantification, highlighting the importance of robust and replicable uncertainties for high-stakes observables. Additionally, it covers phenomenological studies related to PDF determination, such as the interplay of experimental constraints, exploration of correlations between high-x nucleon sea and low-energy parity-violating measurements, fitted charm in the nucleon, the photon PDF in the neutron, and simultaneous SMEFT-PDF analyses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Openpronghorn

OpenPronghorn is a simulation tool specifically tailored for modeling thermal-hydraulic phenomena in advanced nuclear reactors. It is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source platform that facilitates the development of high-performance scientific computing applications. OpenPronghorn solves the Navier-Stokes equations, which describe the conservation of mass, momentum, and energy in fluid flows, using the finite volume numerical method. The code supports a wide range of fluid flow conditions that are applicable to nuclear reactors, including incompressible and weakly compressible flows, as well as single-phase and multiphase flows. It is capable of modeling diverse flow regimes, including laminar and turbulent flows, using various turbulence models such as the standard k-epsilon models, the v2f model, and the mixing length model. For multiphase flows, OpenPronghorn employs a mixture a Eulerian modeling approach with mixture, drift-flux, and full Eulerian models, and includes open-sourced interfacial transfer correlations for drag, exchange, and heat transfer coming from the scientific literature. OpenPronghorn's modular design allows it to handle multiscale simulations, ranging from detailed Reynolds-Averaged Navier Stokes (RANS) simulations to coarse-mesh and lumped parameter models. This flexibility enables users to perform high-fidelity simulations of specific reactor components as well as system-level analyses of entire reactor circuits. The code can be coupled with other MOOSE-based tools using the MultiApp system, allowing for the transfer of coupling quantities such as mass flow rates, heat fluxes, and boundary conditions between different simulation scales. One of the main features of OpenPronghorn is the it includes built-in validation cases from the open-source scientific literature and supports the implementation of user-defined models and correlations through MOOSE's FunctorMaterial system. OpenPronghorn is designed to be computationally efficient, leveraging the SIMPLE projection method for large-scale problems, and can be run on high-performance computing systems to handle the extensive computational demands of detailed reactor simulations. Overall, OpenPronghorn is a versatile and robust tool that provides critical insights into the thermal-hydraulic behavior of advanced nuclear reactors, supporting the design, safety, and optimization of next-generation nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗
DOE OSTI2025

Vidyut3d: A Gpu Accelerated Fluid Solver for Non-Equilibrium Plasmas on Adaptive Grids

We present the numerical methods, programming methodology, verification, and performance assessment of a non-equilibrium plasma fluid solver that can effectively utilize current and upcoming central processing and graphics processing unit (CPU+GPU) architectures, in this work. Our plasma fluid model solves the coupled conservation equations for species transport, electrostatic Poisson and electron temperature on adaptive Cartesian grids. Our solver is written using performance portable adaptive-grid/particle management library, AMReX, and is portable over widely available vendor specific GPU architectures. We present verification of our solver using method of manufactured solutions that indicate formal second order accuracy with central diffusion and fifth-order weighted-essentially-non-oscillatory (WENO) advection scheme. We also verify our solver with published literature on capacitive discharges and atmospheric pressure streamer propagation. We demonstrate the use of our solver on two 3D simulation cases: an atmospheric streamer propagation in Ar-H2 mixtures and a low pressure twin electrode radio frequency reactor. Our performance studies on three different CPU+GPU architectures indicate approximately 150-400X speed-up using AMD and NVIDIA GPUs per time step compared to a single CPU core for a 4 million cell simulation with 15 species.

Sitaraman, Hariswaran↗
DOE OSTI2025

Generative unfolding with distribution mapping

Machine learning enables unbinned, highly-differential cross section measurements. A recent idea uses generative models to morph a starting simulation into the unfolded data. We show how to extend two morphing techniques, Schrödinger Bridges and Direct Diffusion, in order to ensure that the models learn the correct conditional probabilities. This brings distribution mapping (DM) to a similar level of accuracy as the state-of-the-art conditional generative unfolding methods. Numerical results are presented with a standard benchmark dataset of single jet substructure as well as for a new dataset describing a 22-dimensional phase space of Z+2 -jets.

Butter, Anja↗
DOE OSTI2024

Simplified inelastic constitutive models for ASME Section III, Division 5 design by inelastic analysis

This report describes the development of simplified, universal constitutive model that captures the high temperature monotonic and cyclic behavior of a range of commonly-used high temperature materials. The goal of the work is to provide a simple, universal constitutive model to replace the current bespoke models for Grade 91, 316H, and Alloy 617 included in Nonmandatory Appendix HBB-Z of the ASME Boiler & Pressure Vessel Code, and to extend this model to cover Alloy 800H. We initiated this work in response to feedback from reactor vendors and other Code users requesting simplified models, compared to the current models, that are easier to implement and use in commercial finite element analysis software. This report describes the completion of this effort by developing a model to correct the defects in standard model forms presently used for high temperature material modeling, described in past work, developing and implementing new numerical methods to train this model against test data, and then actually training the model for the four materials. The report provides a complete mathematical description of the model along with the tabulated material coefficients for the four materials. The final step will be to formulate an ASME Code change to introduce the new models into the Code.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Performance Results on CPU/GPU Exascale Architectures for OMEGA: The Ocean Model for E3SM Global Applications

The US Department of Energy (DOE) conducts climate simulations on some of the world’s largest supercomputers. These exascale machines use heterogeneous architectures with both CPUs and GPUs, and scientific codes must adapt to make full use of this computing power. Los Alamos National Lab is developing Omega: The Ocean Model for E3SM Global Applications, which is specifically designed for modern exascale computers. It uses external libraries that have been optimized for a variety of architectures to run on different supercomputers. Omega is an unstructured-mesh ocean model based on TRiSK numerical methods. It will be the new ocean component of the DOE’s Energy Exascale Earth System Model (E3SM). The algorithms in Omega follow those of the current ocean component, MPAS-Ocean, but it will be written in C++ rather than Fortran to take advantage of the Kokkos performance portability library. Omega spatial operators are written as Kokkos kernels to run efficiently on both CPUs and GPUs. Work on Omega began in 2023 with a new C++ framework for unstructured mesh partitioning, halo exchanges, parallel IO, and Kokkos interfaces. The current version, Omega-0, is being developed to solve the shallow water equations and at present includes all of the tendency terms but not time stepping. Here we share the results of Omega-0 verification and performance testing. Verification includes unit tests implemented with CTest as well as convergence tests in Polaris, an in-house python package with a large suite of test problems. Performance tests compare simulations conducted on CPUs versus GPUs and across different architectures: tests are run on Frontier, which has AMD “Optimized 3rd Gen EPYC” CPUs and AMD MI250X GPUs, as well as Perlmutter, which is composed of AMD EPYC 7763 CPUs and NVIDIA A100 GPUs.

58 GEOSCIENCES↗
DOE OSTI2024

FLEXO: A Portably Performant Code for Pulsed Power Target Physics

FLEXO (Flux-Limited Extended-MHD Ohm's Law) is a production-line multiphysics code developed at Sandia to enable more predictive modeling of target physics on pulsed-power devices. FLEXO uses an extended magnetohydrodynamics (XMHD) model which includes a generalized Ohm's law (GOL), an electron inertia term, and Hall physics. This report describes the code's numerical methods, its computational performance, and test problems of interest.

42 ENGINEERING↗
DOE OSTI2024

FY24 Q4 quarterly report: LLNL's node activity within HydroGEN STCH

In this quarterly report, we Computed the driving force for the water splitting reaction as a function of reaction progress and continued Development of the numerical method for water splitting reactions of H 2 production on the particle surface within 3D porous microstructures.

08 HYDROGEN↗