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DOE OSTI2022

Iterative subspace algorithms for finite-temperature solution of Dyson equation

One-particle Green’s functions obtained from the self-consistent solution of the Dyson equation can be employed in the evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used in the traditional quantum chemistry self-consistent algorithms cannot be easily deployed for the Green’s function methods because of a non-convex grand potential functional and a non-idempotent density matrix. Moreover, the optimization problem can become more challenging due to the inclusion of correlation effects, changing chemical potential, and fluctuations of the number of particles. In this paper, we study acceleration techniques to target the self-consistent solution of the Dyson equation directly. We use the direct inversion in the iterative subspace (DIIS), the least-squared commutator in the iterative subspace (LCIIS), and the Krylov space accelerated inexact Newton method (KAIN). We observe that the definition of the residual has a significant impact on the convergence of the iterative procedure. Based on the Dyson equation, we generalize the concept of the commutator residual used in DIIS and LCIIS and compare it with the difference residual used in DIIS and KAIN. The commutator residuals outperform the difference residuals for all considered molecular and solid systems within both GW and GF2. For a number of bond-breaking problems, we found that an easily obtained high-temperature solution with effectively suppressed correlations is a very effective starting point for reaching convergence of the problematic low-temperature solutions through a sequential reduction of temperature during calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Analytical expression of a finite, long, conical canted-cosine-theta coil for particle collider interaction regions

Magnets in the accelerator interaction region (IR) present significant challenges because of high field requirements and limited available space. Conical-shaped magnets offer advantages in these environments by allowing closer placement to the interaction point while maintaining clearance from synchrotron radiation. Interestingly, numerical studies have shown that conical canted-cosine-theta (CCT) designs produce a constant field distribution along the axial direction in the IR quadrupoles for the Electron-Ion Collider (EIC) at Brookhaven National Laboratory. However, the field harmonics generated by conical CCT windings are not yet fully understood. This paper presents an analytical approach to describe the magnetic field produced by a conical surface current and proposes a method for designing conical CCT magnets for accelerator applications. First, we begin with a surface current sheet having a general cosine-theta distribution in spherical coordinates and solve the vector potential using the Green’s function. The magnetic fields generated by the conical current sheet are expressed using associated Legendre polynomials. These results are then related to circular field harmonics and integral field harmonics for designing a coil that produces a pure multipole field. Next, a single layer of the conical CCT winding path is produced based on the cosine-theta current distribution. Finally, the magnetic field quality of dipole and quadrupole conical CCT coils with multiple layers is verified using the Biot-Savart law.

Yang, Ye↗

DOE OSTI2026

Navigating the Path to Autonomy: Real-World Lessons from an Air-Free Self-Driving Laboratory

While autonomous experimentation has promise to accelerate discovery in physcial sciences, the real-world integration of predictive models and experimentation is non-trivial. Here we describe the genesis of a self-driving laboratory (SDL) for air-sensitive chemistry at Argonne National Laboratory and demonstrate the experimental design considerations needed for high-throughput experiments before predictive models can lead to scientific discovery. Our SDL was designed to explore battery electrolyte stability. Our final SDL utilized plate readers in a glovebox with a nitrogen atmosphere to perform kinetic assays and screen hundreds of battery-relevant solvents. However, the roadmap to autonomy and airfree-friendly experimentation required the complex evaluation of several spectroscopic and chromatographic methods. The greatest experimental challenges were (a) developing long-term sampling methods that remained air-free; (b) accelerating kinetics to advance reactivity projections; and (c) ensuring labware compatibility with nonaqueous solvents used in battery chemistry. Our experiences highlight the practical gap between closed-loop aspirations and the realities of chemical discovery, offering lessons on the challenges of transferring every day laboratory workflows to autonomy. These results suggest a more realistic blueprint for autonomy in chemistry—one that balances thoughtful and realistic experimental formulation.

Robertson, Lily A.↗

DOE OSTI2025

Green's function fast multipole method for continuum mechanics (SM-FMM)

Solid Mechanics Fast Multipole Method based on elastic Green's function and accelerated using FFTs The code calculates the mechanical fields (stress and strain) for a heterogeneous elasto-plastic material unit cell under quasi-static conditions (no dynamic effects). The fields are calculated using a Green's function method, where the strain field is given by a discrete convolution of Green's operator with an auxiliary stress field. The convolution is calculated using the fast multipole method.

Zecevic, Miroslav↗

DOE OSTI2025

Analysis Background & Noise in Stretched Wire Alignment Technique Measurements

The Stretched-Wire Alignment Technique (SWAT) is one method of magnet alignment for linear induction accelerators. The applications of SWAT have been implemented for aligning solenoid magnets on the Scorpius linear induction accelerator which will be sited at the Nevada National Security Site and the Flash X-Ray (FXR) linear induction accelerator at Lawrence Livermore National Laboratory’s Contained Firing Facility. This article describes both systematic (repeatable) and random sources of background and noise as well as practical ways to eliminate or reduce them to acceptable levels. Systematic sources include reflections from wire ends, rapid sag due to ohmic heating of the wire, magnetic materials, and shot rate. Random sources include air currents, vibration of nearby equipment, mechanical stability of test equipment, and the instruments used to measure the wire motion. Mitigations include curve fitting and adaptive noise signal cancellation, and mechanical damping. Finite Element Analysis (FEA) was used to identify and resolve a repeatable wire vibration frequency interfering with the signal resolution. Two stretched wire alignment technique set ups from Sandia National Labs and Lawrence Livermore National Lab have shown background noise sources and ways of mitigating them by either analysis methods or change of mechanical configuration. Conclusions that were drawn included the severe sensitivity of the deflection to even small external interferences of the SWAT wire such that it requires attention to detail in mechanical set up and analysis.

Linear Inductive Accelerator↗

DOE OSTI2024

Mechanical Performance of Additively Manufactured ODS 316L and 316H Stainless Steels

This work package within the Advanced Materials and Manufacturing Technologies (AMMT) program focused on the mechanical and microstructural characterization of oxide dispersion strengthened (ODS) stainless steels produced using advanced manufacturing techniques. The research aimed to identify an accelerated development path for ODS alloys by integrating additive manufacturing (AM) technologies with recent advancements in ODS materials and traditional manufacturing methods. For FY 24, the research specifically targeted exploring an accelerated development path for ODS alloys by combining AM technologies with these advancements. Novel AM and post-build processing routes were developed for ODS austenitic alloys, including Fe-Cr-Ni alloys such as 316L and 316H. Electron microscopy and mechanical characterizations were conducted to evaluate the impact of process variables on microstructure and properties, with the goal of optimizing these properties economically. Traditionally, producing ODS alloys involves multi-day, high-energy mechanical milling of alloy powder with yttria powder, followed by milled-powder consolidation through extrusion or other methods, and additional thermomechanical processing (TMP) for property control. To overcome the challenges associated with this complex and costly approach, we propose exploring alternative, cost-effective processing routes that emphasize AM and traditional TMP methods. The new processing routes for ODS alloys have achieved significantly higher strengths—several times greater than those of wrought stainless steels—while maintaining substantial ductility and fracture toughness. This report outlines the novel and economical AM-based processing routes for ODS austenitic alloys, combined with post-build TMPs, and discusses the mechanical and microstructural characteristics of the developed materials.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Predicting System Response at Unmeasured Locations

Traditional techniques to derive dynamic specification for components have a great deal of uncertainty. One of the major sources of uncertainty is that the number of response measurements in the operational system environment is insufficient to determine the component motion. This inadequacy is due to logistical limitations for data recording in field testing and space limitations for accelerometers, strain gages and associated wiring. Available measurements are often some distance from the component and therefore do not represent component motion. Typical straight-line envelopes of these unrepresentative measurements guarantee an increase in the uncertainty. In this paper multiple methods are attempted to expand a sparse set of field test measurements on a system to responses of interest that cannot be measured in the field due to the limitations. Proof of concept is demonstrated on the Modal Analysis Test Vehicle (MATV). The responses of interest, known as “truth responses”, are measured in a system vibration environment along with an optimized sparse set of 30 field responses. Methods to expand the field responses to the truth responses are demonstrated by comparing the acceleration spectral density of the expanded response to the measured response. Two methods utilize a validated finite element model of the MATV. One is developed from purely experiment based frequency response functions of a laboratory pre-test. Finally, these approaches are designed to drastically reduce the uncertainty of the component in-service motion as a basis for developing specifications that are guaranteed to be conservative with a known (instead of unknown) conservatism.

42 ENGINEERING↗

DOE OSTI2023

10 Be at iThemba LABS using a silicon nitride membrane stack as absorber for isobar suppression

10 Be is an important isotope for accelerator mass spectrometry (AMS) because of the demand for cosmogenic radionuclide dating methods in the earth science and paleo-sciences community. At the iThemba Laboratory for Accelerator Based Science (iThemba LABS) we implemented full suppression of the interfering isobar 10 B using a silicon nitride foil-stack, utilizing the 2+ charge state for high efficiency. We demonstrate the performance of this newly established AMS system using standards and test samples. Here we further present the results of an inter-comparison between iThemba LABS and the Center for Accelerator Mass Spectrometry/Lawrence Livermore National Laboratory, on AMS samples prepared from purified quartz at the University of Vermont. The results for 10 Be from the laboratories are in close agreement, fully consistent with cross-calibration between them. AMS results for 26 Al are in similarly good agreement, demonstrating the performance and accuracy of iThemba LABS for the most commonly measured in situ produced cosmogenic nuclides.

10-Be↗

DOE OSTI2025

Reconstruction of beam parameters and betatron radiation spectra measured with a Compton spectrometer

The photon flux resulting from high-energy electron beam interactions with high-field systems, such as those found in the upcoming FACET-II experiments at the SLAC National Accelerator Laboratory, yields deep insight into the electron beam’s underlying dynamics during the interaction. However, extracting this information is an intricate process. To demonstrate how to approach this challenge using modern methods, this paper utilizes simulated data that models plasma wakefield acceleration-derived betatron radiation in experiments to determine reliable methods of reconstructing key beam and beam-plasma interaction properties. For betatron radiation measurements, translating the observed 200⁢ keV to 30⁢ MeV photon double-differential energy-angle spectra obtained from an advanced Compton spectrometer requires testing multiple methods to optimize the pipeline from its response to incident electron beam information. The paper compares maximum likelihood estimation and machine learning to refine the translation of photon spectra into precise electron beam metrics, such as spot size, energy, and emittance, enhancing the understanding of beam behavior within these dense, high-field environments. We also introduce machine learning and the expected maximization algorithm to reconstruct the primary photon spectrum, employing a multilayer neural network for regression analysis of the energy and angle spectra. With appropriate modifications, the advanced methods reproduce relevant incident beam parameters with high accuracy, even for beam sizes in the <10 μ⁢m range. This capacity is critical to understanding intense beam propagation and its optimization in plasma.

Beam code development & simulation techniques↗

DOE OSTI2025

Hardware acceleration for HPS algorithms in two and three dimensions

We provide a flexible, open-source framework for hardware acceleration, namely massively-parallel execution on general-purpose graphics processing units (GPUs), applied to the hierarchical Poincaré–Steklov (HPS) family of algorithms for building fast direct solvers for linear elliptic partial differential equations. To take full advantage of the power of hardware acceleration, we propose two variants of HPS algorithms to improve performance on two- and three-dimensional problems. In the two-dimensional setting, we introduce a novel recomputation strategy that minimizes costly data transfers to and from the GPU; in three dimensions, we modify and extend the adaptive discretization technique of Geldermans and Gillman [1] to greatly reduce peak memory usage. We provide an open-source implementation of these methods written in JAX, a high-level accelerated linear algebra package, which allows for the first integration of a high-order fast direct solver with automatic differentiation tools. We conclude with extensive numerical examples showing our methods are fast and accurate on two- and three-dimensional problems.

Fast direct solvers↗

DOE OSTI2021

Galactic Potential and Dark Matter Density from Angular Stellar Accelerations

Here, we present an approach to measure the Milky Way (MW) potential using the angular accelerations of stars in aggregate as measured by astrometric surveys like Gaia. Accelerations directly probe the gradient of the MW potential, as opposed to indirect methods using, e.g., stellar velocities. We show that end-of-mission Gaia stellar acceleration data may be used to measure the potential of the MW disk at approximately 3σ significance and, if recent measurements of the solar acceleration are included, the local dark matter density at ~2σ significance. Since the significance of detection scales steeply as t 5/2 for observing time t, future surveys that include angular accelerations in the astrometric solutions may be combined with Gaia to precisely measure the local dark matter density and shape of the density profile.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

HyKKT: a hybrid direct-iterative method for solving KKT linear systems

Here, we propose a solution strategy for the large indefinite linear systems arising in interior methods for nonlinear optimization. The method is suitable for implementation on hardware accelerators such as graphical processing units (GPUs). The current gold standard for sparse indefinite systems is the LBLT factorization where L is a lower triangular matrix and B is 1×1 or 2×2 block diagonal. However, this requires pivoting, which substantially increases communication cost and degrades performance on GPUs. Our approach solves a large indefinite system by solving multiple smaller positive definite systems, using an iterative solver on the Schur complement and an inner direct solve (via Cholesky factorization) within each iteration. Cholesky is stable without pivoting, thereby reducing communication and allowing reuse of the symbolic factorization. We demonstrate the practicality of our approach on large optimal power flow problems and show that it can efficiently utilize GPUs and outperform LBL T factorization of the full system.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

The Accelerator Design Progress for EIC Strong Hadron Cooling

The Electron-Ion Collider will achieve a luminosity of 1034 cm-2 s-1 by incorporating strong hadron cooling to counteract hadron Intra-Beam Scattering, using a coherent electron cooling scheme. An accelerator will deliver the beams with key parameters, such as 1 nC bunch charge, and 1e-4 energy spread. The paper presents the design and beam dynamics simulation results. Methods to minimize beam noise, the challenges of the accelerator design, and the R&D topics being pursued are discussed.

Wang, E.↗

DOE OSTI2023

A Flexible Field Mapping System for Accelerator Magnets

Magnetic field mapping is a fundamental magnetic measurement method that typically uses Hall and NMR sensors. In magnet measurement facilities, such systems are likely used in various configurations suitable for a specific task at hand. To address this diversity, the authors developed a flexible field mapping system capable of being configured and tailored to each particular measurement case. The system needs to address the variability introduced by differences in sensors and their readout systems, probe positioning systems, power supply systems and in required mapping geometry (mapping space and grid, measurement steps and sequences). Although the discussed field mapping systems range from a self-propelled, multi-sensor mapper of a large detector magnet to a single 3D Hall sensor system to scan a small permanent magnet, they were all built with the same core mapping system. The variability present in field mapping systems and the measurement system architecture addressing this variability, as well as examples of several field mapping systems built in this architecture are presented.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Low level coupling scheme between neutronics and thermal-hydraulics based on Anderson acceleration

The simulation of nuclear reactors is a multiphysics problem mixing, amongst other fields, neutron transport and thermal-hydraulics. The simplest and most used approach in multiphysics simulation is based on the coupling of single-physics codes in a black-box fashion. However, in order to reduce the computational time needed for such simulations, case-dependent optimizations are often required. In this paper, we aim at reducing the computational time required to solve a coupled neutronic/thermal-hydraulic steady-state problem on a simplified Pressurized Water Reactor (PWR) core. The idea is to deal simultaneously with the coupling of the energy groups of the deterministic neutronic description of the core and its thermal-hydraulic description with the Anderson acceleration. By doing so, the fission source terms are directly accelerated instead of the power map as done in most cases. The power method used to solve the k-eigenvalue problem inside the neutronic solver is thus accelerated with the Anderson acceleration. The numerical experimentations conducted in this work are performed using APOLLO3 and THEDI, and indicate that such coupling strategy improves the convergence rates in terms of number of iterations required and the total computational time. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Inverse modeling of circular lattices via orbit response measurements in the presence of degeneracy

The number and location of beam position monitors (BPMs) and steerers with respect to the quadrupoles in a circular lattice can lead to degeneracy in the context of fitting linear optics and extracting lattice information from measured closed orbits. Furthermore, the measurement uncertainties due to the imperfection of BPMs and steerers can be propagated by the fitting process in ways that prohibit the successful extraction of discrepancies between lattice elements in the real machine and their description in the corresponding model. We systematically studied the influence of the placement of BPMs and steerers on the reconstruction of linear optics and corresponding lattice information. The derivative of orbit response coefficients with respect to the quadrupole strengths, the Jacobian, is derived as an analytical formula. This analytical version of the Jacobian is used to further derive the theoretical limitations of fitting linear optics from closed orbits in terms of the placement of BPMs and steerers. It is further demonstrated that when evaluating the Jacobian during the fitting procedure, the analytical version can be used in place of the conventional finite-difference computation. This allows for greatly improved efficiency when computing the Jacobian during each iteration of the fitting procedure. The approach is tested with large-scale simulations and the findings are verified by measurement data taken on SIS18 synchrotron at GSI Helmholtz Centre for Heavy Ion Research. The presented methods are of general nature and can be applied to other accelerator lattices as well. The fitting procedure by using the analytical Jacobian is tested in conjunction with various methods for mitigating quasidegeneracy and the results agree with those obtained by using the conventional Jacobian via finite-difference approximation.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Finding Beam Loss Locations at PIP2IT Accelerator With Oscillating Dipole Correctors

The PIP2IT accelerator was assembled in multiple stages in 2014 - 2021 to test concepts and components of the future PIP-II linac that is being constructed at Fermilab. In its final configuration, PIP2IT accelerated a 0.55 ms x 20 Hz x 2 mA H- beam to 16 MeV. To determine location of the beam loss in the accelerators low-energy part, where radiation monitors are ineffective, a method using oscillating trajectories was implemented. If the beam is scraped at an aperture limitation, moving its centroid with two dipole correctors located upstream and oscillating in sync, produces a line at the corresponding frequency in spectra of BPM sum signals downstream of the loss point. Comparison of these responses along the beam line allows to find the loss location. The paper describes the method and results of its implementation at PIP2IT.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

DeepSurveySim: Simulation Software and Benchmark Challenges for Astronomical Observation Scheduling

Modern astronomical surveys have multiple competing scientific goals. Optimizing the observation schedule for these goals presents significant computational and theoretical challenges, and state-of-the-art methods rely on expensive human inspection of simulated telescope schedules. Automated methods, such as reinforcement learning, have recently been explored to accelerate scheduling. However, there do not yet exist benchmark data sets or user-friendly software frameworks for testing and comparing these methods. We present DeepSurveySim -- a high-fidelity and flexible simulation tool for use in telescope scheduling. DeepSurveySim provides methods for tracking and approximating sky conditions for a set of observations from a user-supplied telescope configuration. We envision this tool being used to produce benchmark data sets and for evaluating the efficacy of ground-based telescope scheduling algorithms, particularly for machine learning algorithms that would suffer in efficacy if limited to real data for training.We introduce three example survey configurations and related code implementations as benchmark problems that can be simulated with DeepSurveySim.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗