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NASA NTRS1989

Advances in upwind relaxation methods

Numerical techniques for solving the compressible Euler and Navier-Stokes equations are discussed with an emphasis on characteristic-based schemes. Two popular approaches, flux difference splitting and flux vector splitting, are described in one-dimensional Cartesian coordinates and then extended to three-dimensional generalized coordinates. A technique for increasing the spatial accuracy is presented, followed by a discussion of numerical dissipation mechanisms. An introduction to the use of implicit time integration schemes for accelerating the convergence rate to steady-state solutions including Newton's method, relaxation strategies, and approximate factorization techniques and their implementation on a vector processor concludes the chapter.

Walters, R. W.↗

DOE OSTI2025

Post-DTL Beam Delivery

Ensuring that the beam delivered from the upgraded Front-End (FE) meets the Key Performance Parameters (KPPs) at each user facility is critical to the success of the LANSCE Accelerator Modernization Project (LAMP). For a high-intensity, multi-user facility like LANSCE, compliance with beam loss and radiation thresholds is as important as the charge delivered to each target. While early LAMPF/LANSCE operations relied on iterative tuning to minimize losses from beam halo and tail particles, the new FE may introduce different beam distributions and loss modes—making predictive modeling essential. To manage this, the F2E (Front-End to End) effort is developing detailed particle-tracking models that reflect realistic beamline conditions, including halo formation and expected diagnostic readings. These "snapshot" simulations aim to benchmark live machine performance at a given moment. This will help quantify how beam quality from the new FE will propagate downstream through the facility. Only by validating these models can we confidently assess and mitigate the potential impacts of the LAMP FE on beam delivery. Post-DTL, the beam splits to serve five major user facilities. Historically, low-energy beam transport has been modeled using TRACE, and higher-energy sections with TRANSPORT. These have now been unified into MAD-X format and validated with codes such as Elegant, pyOrbit, XSuite, Impact-Z, and HPSim. The primary focus now is on accurate modeling of full particle distributions (including beam halo) as they traverse the accelerator and beamlines to each experimental station. All models are at various stages of validation with empirical data.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Polaritonic Bright and Dark States Collectively Affect the Reactivity of a Hydrolysis Reaction

Vibrational strong coupling (VSC) has emerged as a means for modifying chemical reactivity. Despite the intriguing discoveries and progresses in the field, the precise mechanisms that govern polaritonic chemistry still deserve further interrogation. Herein, we use the hydrolysis of ammonia borane in D 2 O as an exemplary reaction and systematically investigate the influence of VSC on its reactivity. Experimental evidence of the coexistence of a resonant effect and reaction acceleration is observed in this system. In particular, we find that when the O-D stretching mode of D 2 O is strongly coupled to a cavity mode, reaction acceleration is observed. The reaction rate acceleration factor, mu, is consistently observed to be dependent on the coupling conditions between the vibrational and cavity modes, and reaches a minimum at zero mode detuning, suggesting that a resonant effect is likely in play. In addition, we find that mu decreases with an increasing Rabi splitting. Based on these experimental findings, we propose that the overall influence of VSC on this reaction is likely determined collectively by the polaritonic bright and dark states. In conclusion, these findings could help shed new light on the intricate effects of VSC on ground-state reaction landscapes.

Rabi splitting↗

DOE OSTI2022

Lagrangian conditional statistics and flow topology in edge plasma turbulence

Lagrangian statistics and particle transport in edge plasma turbulence are investigated using the Hasegawa–Wakatani model and its modified version. The latter shows the emergence of pronounced zonal flows. Different values of the adiabaticity parameter are considered. The main goal is to characterize the role of coherent structures, i.e., vortices and zonal flows, and their impact on the Lagrangian statistics of particles. Computationally intensive long time simulations following ensembles of test particles over hundreds of eddy turnover times are considered in statistically stationary turbulent flows. The flow topology is characterized using the Lagrangian Okubo–Weiss criterion in order to split the flow into topologically different domains. In elliptic and hyperbolic regions, the probability density functions (PDFs) of the residence time have self-similar algebraic decaying tails. However, in the intermediate regions, the PDFs exhibit exponentially decaying tails. Topologically conditioned PDFs of the Lagrangian velocity, and acceleration and density fluctuations are likewise computed. The differences between the classical Hasegawa–Wakatani system and its modified version are assessed, and the role of zonal flows is highlighted. Here, the density flux spectrum, which characterizes the contributions of different length scales, is studied, and its inertial scaling is found to be in agreement with predictions based on dimensional arguments. Analyzing the angular change of particle tracers at different time scales, corresponding to coarse grained curvature, completes the study, and these multiscale geometric statistics quantify the directional properties of the particle motion in different flow regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1992

Combined high and low thrust propulsion for fast piloted Mars missions

The mission benefits of using both high thrust nuclear thermal propulsion (NTP) and low acceleration, high specific impulse nuclear electric propulsion (NEP) to reduce piloted trip times to Mars with reasonable initial mass are assessed. Recent updates in mission design, such as the Earth fly-by return, are assessed for their impact on previous studies. In addition, the Synthesis Commission split mission to Mars in 2014 is also assessed using combined propulsion. Results show an 80 to 100 day reduction in trip time over the reference NTP or NEP systems and missions, with comparable or reduced vehicle initial masses. The impacts of the mission and system analyses upon technology planning and design are discussed.

Gilland, James H.↗

DOE OSTI2023

Solar parameters in long-baseline accelerator neutrino oscillations

Long-baseline (LBL) accelerator neutrino oscillation experiments, such as NOvA and T2K in the current generation, and DUNE-LBL and HK-LBL in the coming years, will measure the remaining unknown oscillation parameters with excellent precision. These analyses assume external input on the so-called “solar parameters,” θ 12 and $Δm^{2}_{21}$, from solar experiments such as SNO, SK, and Borexino, as well as reactor experiments like KamLAND. Here we investigate their role in long-baseline experiments. We show that, without external input on $Δm^{2}_{21}$ and θ 12 , the sensitivity to detecting and quantifying CP violation is significantly, but not entirely, reduced. Thus long-baseline accelerator experiments can actually determine $Δm^{2}_{21}$ and θ 12 , and thus all six oscillation parameters, without input from any other oscillation experiment. In particular, $Δm^{2}_{21}$ can be determined; thus DUNE-LBL and HK-LBL can measure both the solar and atmospheric mass splittings in their long-baseline analyses alone. While their sensitivities are not competitive with existing constraints, they are very orthogonal probes of solar parameters and provide a key consistency check of a less probed sector of the three-flavor oscillation picture. Furthermore, we also show that the true values of $Δm^{2}_{21}$ and θ 12 play an important role in the sensitivity of other oscillation parameters such as the CP violating phase δ.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Modeling strain and quantum confinement in GaAs/Ga x In 1−x P superlattices for spin-polarized electron sources

In this study, we systematically design and simulate a series of GaAs-based superlattice configurations aimed at enhancing heavy-hole–light-hole band splitting while simultaneously optimizing band alignment to reduce the conduction band barrier, thereby facilitating efficient electron transport. These combined effects are crucial for achieving high electron spin polarization and high quantum efficiency, the two key performance metrics of next-generation spin-polarized electron sources. We investigated three types of superlattice architectures: (1) compressively strained GaAs wells on GaInP barriers, yielding a maximum band splitting of 140 meV, (2) lattice-matched GaAs/GaInP structures, resulting in the maximum band splitting of 75 meV, and (3) tensile strained GaAs wells on GaInP barriers, with a maximum band splitting of 40 meV. The results demonstrate the tunability of heavy-hole–light-hole band splitting and establish a design framework for high-performance spin-polarized photocathodes based on a combination of strain engineering, quantum confinement, and optimized heterostructure design.

Electron sources↗

DOE OSTI2024

A fast comparative genome browser for diverse bacteria and archaea

Genome sequencing has revealed an incredible diversity of bacteria and archaea, but there are no fast and convenient tools for browsing across these genomes. It is cumbersome to view the prevalence of homologs for a protein of interest, or the gene neighborhoods of those homologs, across the diversity of the prokaryotes. We developed a web-based tool, fast . genomics , that uses two strategies to support fast browsing across the diversity of prokaryotes. First, the database of genomes is split up. The main database contains one representative from each of the 6,377 genera that have a high-quality genome, and additional databases for each taxonomic order contain up to 10 representatives of each species. Second, homologs of proteins of interest are identified quickly by using accelerated searches, usually in a few seconds. Once homologs are identified, fast . genomics can quickly show their prevalence across taxa, view their neighboring genes, or compare the prevalence of two different proteins. Fast . genomics is available at https://fast.genomics.lbl.gov .

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Investigation of upwind, multigrid, multiblock numerical schemes for three dimensional flows. Volume 1: Runge-Kutta methods for a thin layer Navier-Stokes solver

A state-of-the-art computer code has been developed that incorporates a modified Runge-Kutta time integration scheme, upwind numerical techniques, multigrid acceleration, and multi-block capabilities (RUMM). A three-dimensional thin-layer formulation of the Navier-Stokes equations is employed. For turbulent flow cases, the Baldwin-Lomax algebraic turbulence model is used. Two different upwind techniques are available: van Leer's flux-vector splitting and Roe's flux-difference splitting. Full approximation multi-grid plus implicit residual and corrector smoothing were implemented to enhance the rate of convergence. Multi-block capabilities were developed to provide geometric flexibility. This feature allows the developed computer code to accommodate any grid topology or grid configuration with multiple topologies. The results shown in this dissertation were chosen to validate the computer code and display its geometric flexibility, which is provided by the multi-block structure.

Cannizzaro, Frank E.↗

DOE OSTI2021

20-24 GeV FFA CEBAF Energy Upgrade

A proposal was formulated to increase the CEBAF energy from the present 12 GeV to 20-24 GeV by replacing the highest-energy arcs with Fixed Field Alternating Gradient (FFA) arcs. The new pair of arcs would provide six or seven new beam passes, going through this magnet array, allowing the energy to be nearly doubled using the existing CEBAF SRF cavity system. One of the immediate accelerator design tasks is to develop a proof-of-principle FFA arc magnet lattice that would support simultaneous transport of 6-7 passes with energies spanning a factor of two. We also examine the possibility of using combined function magnets to configure a cascade, six-way beam split switchyard. Finally, a novel multi-pass linac optics based on a weakly focusing lattice is being explored.

Bogacz, Slawomir Alex↗

DOE OSTI2022

CEBAF FFA Energy Upgrade

Encouraged by recent success of CBETA, a proposal was formulated to increase the CEBAF energy from the present 12 GeV to 20-24 GeV by replacing the highest-energy arcs with Fixed Field Alternating Gradient (FFA) arcs. The new pair of arcs would provide six or seven new beam passes, going through this magnet array, allowing the energy to be nearly doubled using the existing CEBAF SRF cavity system. One of the immediate accelerator design tasks is to develop a proof-of-principle FFA arc magnet lattice that would support simultaneous transport of 6-7 passes, with energies spanning a factor of two. We also examine a possibility of using combined function magnets to configure a cascade, six-way beam split switchyard. Finally, a novel, multi-pass linac optics based on a triplet focusing lattice is being explored.

Bogacz, S.↗

DOE OSTI2024

Sensitivity of Simulations of Double-detonation Type Ia Supernovae to Integration Methodology

Abstract We study the coupling of hydrodynamics and reactions in simulations of the double-detonation model for Type Ia supernovae. When assessing the convergence of simulations, the focus is usually on spatial resolution; however, the method of coupling the physics together as well as the tolerances used in integrating a reaction network also play an important role. In this paper, we explore how the choices made in both coupling and integrating the reaction portion of a simulation (operator/Strang splitting versus the simplified spectral deferred corrections method we introduced previously) influences the accuracy, efficiency, and nucleosynthesis of simulations of double detonations. We find no need to limit reaction rates or reduce the simulation time step to the reaction timescale. The entire simulation methodology used here is GPU-accelerated and made freely available as part of the Castro simulation code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Domain Knowledge Guided Bayesian Optimization For Autonomous Alignment Of Complex Scientific Instruments

Bayesian Optimization (BO) is a powerful tool for optimizing complex non-linear systems. However, its performance degrades in high-dimensional problems with tightly coupled parameters and highly asymmetric objective landscapes, where rewards are sparse. In such needle-in-a-haystack scenarios, even advanced methods like trust-region BO (TurBO) often lead to unsatisfactory results. We propose a domain knowledge guided Bayesian Optimization approach, which leverages physical insight to fundamentally simplify the search problem by transforming coordinates to decouple input features and align the active subspaces with the primary search axes. We demonstrate this approach's efficacy on a challenging 12-dimensional, 6-crystal Split-and-Delay optical system, where conventional approaches, including standard BO, TuRBO and multi-objective BO, consistently led to unsatisfactory results. When combined with an reverse annealing exploration strategy, this approach reliably converges to the global optimum. The coordinate transformation itself is the key to this success, significantly accelerating the search by aligning input co-ordinate axes with the problem's active subspaces. As increasingly complex scientific instruments, from large telescopes to new spectrometers at X-ray Free Electron Lasers are deployed, the demand for robust high-dimensional optimization grows. Our results demonstrate a generalizable paradigm: leveraging physical insight to transform high-dimensional, coupled optimization problems into simpler representations can enable rapid and robust automated tuning for consistent high performance while still retaining current optimization algorithms.

FOS: Computer and information sciences↗

DOE OSTI2022

Multi-axis Accelerometry and Rotation Sensing using a Point Source Atom Interferometer

A point source atom interferometer (PSI) is a device where atoms are split and recombined by applying a temporal sequence of Raman pulses during the expansion of a cloud of cold atoms behaving approximately as a point source. Unlike a conventional light pulse atom interferometer, the PSI can produce a signal that corresponds to multi-axis rotation only, independent of acceleration. In addition, it can be used to measure acceleration along one direction, independent of rotation. Here, we describe a modified PSI that can be used to measure multi-axis rotation and multi-axis acceleration. Specifically, this type of PSI can be used to measure two-axes rotation around the directions perpendicular to the light pulses, as well as the acceleration in all three directions, with only one pair of Raman beams. Using two pairs of Raman beams in orthogonal directions sequentially, such a scheme would enable the realization of a complete atom interferometric inertial measurement unit.

Li, Jinyang↗

DOE OSTI2026

Data driven drift correction for complex optical systems

To exploit the thousand-fold increase in spectral brightness of modern light sources, increasingly intricate experiments are being conducted that demand extremely precise beam trajectory. Maintaining the optimal trajectory over several hours of an experiment with the needed precision necessitates active drift control. Here, we outline time varying Bayesian optimization (TVBO) as a data driven approach for robust drift correction, and illustrate its application for a split and delay optical system composed of six crystals and twelve input dimensions. Using numerical simulations, we exhibit the application of TVBO for linear drift, non-smooth temporal drift as well as constrained TVBO for multi-objective control settings, representing real-life operating conditions. This approach can be easily adapted to other X-ray beam conditioning and guidance systems, including multi-crystal monochromators and grazing-incidence mirrors, to maintain sub-micrometer and nanoradian beam stability over the course of an experiment spanning several hours.

Bayesian optimization↗

NASA NTRS1983

Three-dimensional unsteady Euler equation solutions using flux vector splitting

A method for numerically solving the three dimensional unsteady Euler equations using flux vector splitting is developed. The equations are cast in curvilinear coordinates and a finite volume discretization is used. An explicit upwind second-order predictor-corrector scheme is used to solve the discretized equations. The scheme is stable for a CFL number of two and local time stepping is used to accelerate convergence for steady-state problems. Characteristic variable boundary conditions are developed and used in the far field and at surfaces. No additional dissipation terms are included in the scheme. Numerical results are compared with results from an existing three dimensional Euler code and experimental data.

Whitfield, D. L.↗

NASA NTRS1984

Three-dimensional unsteady Euler equations solution using flux vector splitting

A method for numerically solving the three-dimensional unsteady Euler equations using flux vector splitting is developed. The equations are cast in curvilinear coordinates and a finite volume discretization is used. An explicit upwind second-order predictor-corrector scheme is used to solve the discretized equations. The scheme is stable for a CFL number of 2 and local time stepping is used to accelerate convergence for steady-state problems. Characteristic variable boundary conditions are developed and used in the far-field and at surfaces. No additional dissipation terms are included in the scheme. Numerical results are compared with results from an existing three-dimensional Euler code and experimental data.

Whitfield, D. L.↗

DOE OSTI2026

Mixed-precision numerics in scientific applications: survey and perspectives

The explosive demand for artificial intelligence (AI) workloads has led to a significant increase in silicon area dedicated to lower-precision computations on recent high-performance computing hardware designs. However, mixed-precision capabilities, which can achieve performance improvements of up to 8x compared to double-precision in extreme compute-intensive workloads, remain largely untapped in most scientific applications. A growing number of efforts have shown that mixed-precision algorithmic innovations can deliver superior performance without sacrificing accuracy. These developments should prompt computational scientists to seriously consider whether their scientific modeling and simulation applications could benefit from the acceleration offered by new hardware and mixed-precision algorithms. In this survey, we (1) review progress across diverse scientific domains—fluid dynamics, weather and climate, quantum chemistry, and computational genomics—that have begun adopting mixed-precision strategies; (2) examine state-of-the-art algorithmic techniques such as iterative refinement, splitting and emulation schemes, and adaptive precision solvers; (3) assess their implications for accuracy, performance, and resource utilization; and (4) survey the emerging software ecosystem that enables mixed-precision methods at scale. We conclude with perspectives and recommendations on cross-cutting opportunities, domain-specific challenges, and the role of co-design between application scientists, numerical analysts, and computer scientists. Collectively, this survey underscores that mixed-precision numerics can reshape computational science by aligning algorithms with the evolving landscape of hardware capabilities.

Graphics processing units↗