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DOE OSTI2026

An algebraic convolution formulation for multiple-scattering correction in small-angle neutron scattering

Multiple scattering in small-angle neutron scattering (SANS) redistributes spectral weight and distorts structural interpretation, particularly for thick or strongly scattering samples. We develop a finite-dimensional spectral desmearing framework that corrects multiple scattering without resorting to integral transforms or model-dependent extrapolation. The primary intensity is expanded in an orthonormal basis adapted to the isotropic transverse-momentum measure, under which convolution reduces to a recursive tensor contraction, allowing the Poisson-weighted multiple-scattering series to be evaluated directly in a finite-dimensional basis representation. This formulation yields a stable forward–inverse mapping between apparent and primary spectra. Numerical tests demonstrate convergence under repeated convolution and accurate recovery of the single-scattering intensity. Application to SANS measurements collected at multiple neutron facilities, including the Spallation Neutron Source, the High Flux Isotope Reactor, and the Institut Laue-Langevin, shows the quantitative reconstruction of the underlying primary spectrum across a wide range of transmission conditions, including strongly attenuating samples. Here, the method provides a stable, model-agnostic framework for multiple-scattering correction in SANS and enables consistent structural interpretation across instruments and scattering regimes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗

DOE OSTI2026

Optimal binning of correlated measurements

Experimental measurements are commonly represented on a discrete grid, requiring a balance between granularity and statistical noise. Two strategies have traditionally been used to improve such representations: selecting an appropriate bin width to control discretization error and applying kernel-based smoothing to suppress fluctuations. Despite their shared goal, these approaches have largely developed independently, without a unified statistical description of how discretization and correlation jointly determine measurement precision. Here, we extend the discussion of optimal interval averaging to a correlation-aware setting by Gaussian process regression, which explicitly accounts for correlations among neighboring bins. Starting from first principles, we derive the mean-squared error of discretized measurements and obtain closed-form asymptotic expressions for the optimal bin width and correlation length. When recast in reduced variables, the theory reveals distinct universal scaling laws governing the error in the correlation-free and correlation-controlled regimes. Characterized by intrinsically smooth intensity profiles and counting-based statistics, neutron scattering measurements are well suited for demonstrating the enhanced error contraction enabled by inter-bin correlations. We show that such improvement is achievable over the experimentally accessible Q-range and across multiple instruments and material systems. These results show that explicitly accounting for correlations systematically reshapes the limits of precision in discretized, noise-limited measurements. More broadly, the framework provides a transferable statistical foundation for optimizing data representation, inference, and experimental design across the physical and data sciences.

Tung, Chi-Huan [ORNL] (ORCID:0000000221972074)↗

DOE OSTI2024

Extreme elevational migration spurred cryptic speciation in giant hummingbirds

The ecoevolutionary drivers of species niche expansion or contraction are critical for biodiversity but challenging to infer. Niche expansion may be promoted by local adaptation or constrained by physiological performance trade-offs. For birds, evolutionary shifts in migratory behavior permit the broadening of the climatic niche by expansion into varied, seasonal environments. Broader niches can be short-lived if diversifying selection and geography promote speciation and niche subdivision across climatic gradients. To illuminate niche breadth dynamics, we can ask how “outlier” species defy constraints. Of the 363 hummingbird species, the giant hummingbird (Patagona gigas) has the broadest climatic niche by a large margin. To test the roles of migratory behavior, performance trade-offs, and genetic structure in maintaining its exceptional niche breadth, we studied its movements, respiratory traits, and population genomics. Satellite and light-level geolocator tracks revealed an >8,300-km loop migration over the Central Andean Plateau. This migration included a 3-wk, ~4,100-m ascent punctuated by upward bursts and pauses, resembling the acclimatization routines of human mountain climbers, and accompanied by surging blood-hemoglobin concentrations. Extreme migration was accompanied by deep genomic divergence from high-elevation resident populations, with decisive postzygotic barriers to gene flow. The two forms occur side-by-side but differ almost imperceptibly in size, plumage, and respiratory traits. The high-elevation resident taxon is the world’s largest hummingbird, a previously undiscovered species that we describe and name here. The giant hummingbirds demonstrate evolutionary limits on niche breadth: when the ancestral niche expanded due to evolution (or loss) of an extreme migratory behavior, speciation followed.

Science & Technology - Other Topics↗

DOE OSTI2025

Convergent expansions of keystone gene families drive metabolic innovation in Saccharomycotina yeasts

Many remarkable phenotypes have repeatedly occurred across vast evolutionary distances. When convergent traits emerge on the tree of life, they are sometimes driven by the same underlying gene families, while other times, many different gene families are involved. Conversely, a gene family may be repeatedly recruited for a single trait or many different traits. To understand the general rules governing convergence at both genomic and phenotypic levels, we systematically tested associations between 56 binary metabolic traits and gene count in 14,785 gene families from 993 Saccharomycotina yeasts. Using a recently developed phylogenetic approach that reduces spurious correlations, we found that gene family expansion and contraction were significantly linked to trait gain and loss in 45/56 (80%) traits. While 595/739 (81%) significant gene families were associated with only one trait, we also identified several “keystone” gene families that were significantly associated with up to 13/56 (23%) of all traits. Strikingly, most of these families are known to encode metabolic enzymes and transporters, including all members of the industrially relevant MAL tose fermentation loci in the baker’s yeast Saccharomyces cerevisiae. These results indicate that convergent evolution on the gene family level may be more widespread across deeper timescales than previously believed.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

LiPF 6 under pressure: a symmetry-mode-based structural analysis

The lithium salt LiPF 6 is a key component in commercial lithium-ion battery (LIB) electrolytes. However, its structural properties under pressure remain unexplored, despite increasing interest in the effect of pressure on electrolyte behaviour, and a growing interest in high pressure synthesis of new Li-hexafluoride cathode materials. Here, we present the first high pressure neutron diffraction study of solid LiPF 6 up to 7.4 GPa. Refinements reveal that the ambient rhombohedral structure (space group R$\overline{3}$) remains stable throughout, with pressure accommodated primarily by tilting of the corner-shared LiF 6 and PF 6 octahedra and contraction of the LiF 6 units. In conclusion, this study establishes a foundation for understanding the phase behaviour of Li-based hexafluorides under extreme conditions.

25 ENERGY STORAGE↗

DOE OSTI2026

Fluid-kinetic modeling of a high power density radio frequency inductively coupled positive hydrogen ion source

High power density radio-frequency (RF) inductively coupled positive ion sources are attractive candidates for next-generation neutral beam injection (NBI) systems, where higher injected power and longer pulse lengths are desired without sacrificing source reliability. Operating at absorbed power densities of order $\gt 1~\mathrm{W\,cm}^{-3}$ places these sources in a regime with stronger gas heating, higher dissociation, and non-Maxwellian electron energy distributions. The Large Uniform Plasma for Ionizing Neutrals (LUPIN) is an RF inductively coupled plasma source designed to explore this high power density regime and to provide guidance for a positive ion source upgrade for the DIII-D NBI system. LUPIN is designed to operate at up to 20 kW of RF power at 2 MHz, coupling energy through a cylindrical quartz vessel to achieve target ion current densities of $2100\,\mathrm{A\,m}^{-2}$ . This paper presents fluid-kinetic modeling of LUPIN using the hybrid plasma equipment model where electrons are treated kinetically, and the simulations reveal that electron energy distribution function transitions from nearly Maxwellian in the core to bi-Maxwellian towards the edge. Parametric simulations investigate the effects of RF power, gas pressure, and frequency on plasma density, ion flux, and uniformity. Parametric sweeps reveal that increasing power shifts the primary ionization channel from molecular to atomic with diminishing flux gains due to skin-depth contraction and gas rarefaction. Higher frequency localizes heating and increases $\mathrm{H}_2^+$ and $\mathrm{H}_3^+$ delivery to the grid, while elevated pressure boosts ionization yet hinders ion transport due to increase in collisionality.

inductively coupled plasma↗

DOE OSTI2026

Instant folded strings, dark energy and a cyclic bouncing universe

We present a wholly self-consistent, complete cyclic bouncing cosmology based on components drawn from string theory and constructed in a way that is under perturbative control throughout (e.g., with temperature much less than the string scale and string coupling g s ≪ 1 at all times). The cyclic evolution is governed by standard dilaton-gravity in (3+1)-dimensions with a perturbatively generated potential and a coupling between the dilaton and a second field that becomes massless at ϕ = ϕ ESP , resulting in an enhanced symmetry point (ESP) that prevents the dilaton from running all the way to zero coupling. A central role is played by instant folded strings (IFSs) — fundamental strings with the unusual property of being much lighter than the string mass while extending far beyond the string length, and violating the Null Energy Condition (NEC). IFSs are produced classically when the string coupling grows with time, which occurs at two critical points in each cycle. In turn, they fulfill a dual function: Enabling cosmological bounces and initiating transient epochs of dark-energy domination that naturally transition into slow contraction. The resulting cosmology eliminates the cosmic singularity and multiverse problems of big bang inflationary models and robustly predicts time-varying IFS-induced dark energy and the absence of primordial B-mode polarization in the cosmic microwave background.

alternatives to inflation↗

DOE OSTI2024

Resistive wall tearing mode disruptions

Abstract This paper deals with resistive wall tearing mode (RWTM) disruptions. RWTMs are closely related to resistive wall modes. RWTMs are tearing modes whose linear and nonlinear behavior is strongly dependent on the resistive wall outside the plasma. The consequence for ITER, is that the thermal quench timescale could be much longer than previously conjectured. Active feedback stabilization is another possible way to mitigate or prevent RWTM disruptions. Simulations of RWTM disruptions are reviewed for DIII-D and MST. MST has a longer resistive wall time than ITER, and disruptions are not observed experimentally when MST is operated as a standard tokamak. Simulations indicate that the RWTM disruption time scale is longer than the experimental shot time. Edge cooling causes contraction of the current profile, which can destabilize RWTMs. The equilibria studied here have the q = 2 rational surface close to the edge of the plasma, and low current density between the q = 2 surface and the wall. A sequence of low edge current model equilibria has major disruptions only for a resistive, not ideal, wall, and edge q ⩽ 3.4 . This is consistent with regimes of tokamak disruptivity, suggesting that tokamak disruptions caused by edge cooling at low edge q could be RWTMs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Quantum algorithm for polaritonic chemistry based on an exact ansatz

Abstract Cavity-modified chemistry uses strong light-matter interactions to modify the electronic properties of molecules in order to enable new physical phenomena such as novel reaction pathways. As cavity chemistry often involves critical regions where configurations become nearly degenerate, the ability to treat multireference problems is crucial to understanding polaritonic systems. In this Letter, we show through the use of a unitary ansatz derived from the anti-Hermitian contracted Schrödinger equation that cavity-modified systems with strong correlation, such as the deformation of rectangular H 4 coupled to a cavity mode, can be solved efficiently and accurately on a quantum device. In contrast, while our quantum algorithm can be made formally exact, classical-computing methods as well as other quantum-computing algorithms often yield answers that are both quantitatively and qualitatively incorrect. Additionally, we demonstrate the current feasibility of the algorithm on near intermediate-scale quantum hardware by computing the dissociation curve of H 2 strongly coupled to a bosonic bath.

Warren, Samuel (ORCID:0000000157134454)↗

DOE OSTI2026

A wide-range thermodynamically consistent constitutive model for dynamic loading of partially saturated porous media

SUMMARY This paper presents a novel thermodynamically consistent constitutive model for partially saturated porous rocks across a wide range of conditions. The material states generated behind the shock wave from an explosive source can vary significantly, ranging from crushed and melted rock near the source to a poroelastic medium in the far field. In the model, rock strength is determined by the effective pressure, which is calculated using two independent equations of state: one for the solid rock and another for the pore fluid. The model accounts for shock-induced liquefaction resulting from fluid pressure buildup in the pore spaces near the explosive source. Simultaneously, it describes the increase in wave propagation speed due to elastic pore contraction in both dry and partially saturated rocks. This model is applied to investigate how fluid saturation affects the amplitude and shape of the generated waves, as well as the residual stress surrounding the cavity formed by spherical explosions.

Vorobiev, Oleg [Lawrence Livermore National Labora↗

DOE OSTI2025

Revealing Defect-Seeded and Interfacial Generation Mechanisms of Photoinduced Coherent Phonons with 4D Ultrafast Electron Microscopy

Ultrafast photoexcitation of coherent phonons is driven by an impulsive, collective displacement of constituent atoms from their average equilibrium lattice positions [1]. Models describing the generation of coherent acoustic modes typically invoke the creation of an anisotropic strain profile arising from the relatively instantaneous absorption of an ultrafast laser pulse [2]. If the skin depth is shallow relative to the specimen thickness, a steep tensile strain gradient perpendicular to the surface ($\frac{∂ε}{∂z}$) results. Initial relaxation occurs via rapid contraction of the surface layers followed by subsequent coherent oscillations of the lattice and launch of a train of coherent elastic strain waves [i.e., coherent acoustic phonons (CAPs)]. Macroscopically, responses are generally well-described by constitutive relations as gleaned from data gathered using ultrasonic methods or ultrafast spectroscopies. Furthermore, at the atomic to nanoscale level, individual lattice discontinuities and their impact on CAP behaviors can be modeled using multiscale methods [3,4]. Further, average unit-cell level responses on ultrafast timescales can be probed using femtosecond electron and X-ray scattering [5,6].

Flannigan, David J. [University of Minnesota, Minn↗

DOE OSTI2024

Effects of stratification on overshooting and waves atop the convective core of M ⊙ main-sequence stars

As a massive star evolves along the main sequence, its core contracts, leaving behind a stable stratification in helium. We simulate two-dimensional convection in the core at three different stages of evolution of a $5\,\mathrm{ M}_{\odot }$ star, with three different stratifications in helium atop the core. We study the propagation of internal gravity waves in the stably stratified envelope, along with the overshooting length of convective plumes above the convective boundary. We find that the stratification in helium in evolved stars hinders radial motions and effectively shields the radiative envelope against plume penetration. This prevents convective overshooting from being an efficient mixing process in the radiative envelope. In addition, internal gravity waves are less excited in evolved models compared to the zero-age-main-sequence model, and are also more damped in the stratified region above the core. As a result, the wave power is several orders of magnitude lower in mid- and terminal-main-sequence models compared to zero-age-main-sequence stars.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Footprints of Worldwide Adaptation in Structured Populations of Drosophila melanogaster Through the Expanded DEST 2.0 Genomic Resource

Abstract Large-scale genomic resources can place genetic variation into an ecologically informed context. To advance our understanding of the population genetics of the fruit fly Drosophila melanogaster, we present an expanded release of the community-generated population genomics resource Drosophila Evolution over Space and Time (DEST 2.0; https://dest.bio/). This release includes 530 high-quality pooled libraries from flies collected across six continents over more than a decade (2009 to 2021), most at multiple time points per year; 211 of these libraries are sequenced and shared here for the first time. We used this enhanced resource to elucidate several aspects of the species' demographic history and identify novel signs of adaptation across spatial and temporal dimensions. For example, we showed that the spatial genetic structure of populations is stable over time, but that drift due to seasonal contractions of population size causes populations to diverge over time. We identified signals of adaptation that vary between continents in genomic regions associated with xenobiotic resistance, consistent with independent adaptation to common pesticides. Moreover, by analyzing samples collected during spring and fall across Europe, we provide new evidence for seasonal adaptation related to loci associated with pathogen response. Furthermore, we have also released an updated version of the DEST genome browser. This is a useful tool for studying spatiotemporal patterns of genetic variation in this classic model system.

Biochemistry & Molecular Biology↗

DOE OSTI2025

A Flux-Tunable cavity for Dark matter detection

Developing a dark matter detector with wide mass tunability is an immensely desirable property, yet it is challenging due to maintaining strong sensitivity. Resonant cavities for dark matter detection have traditionally employed mechanical tuning, moving parts around to change electromagnetic boundary conditions. However, these cavities have proven challenging to operate in sub-Kelvin cryogenic environments due to differential thermal contraction, low heat capacities, and low thermal conductivities. Instead, we develop an electronically tunable cavity architecture by coupling a superconducting 3D microwave cavity with a DC flux tunable SQUID. With a flux delivery system engineered to maintain high coherence in the cavity, we perform a hidden-photon dark matter search below the quantum-limited threshold. A microwave photon counting technique is employed through repeated quantum non-demolition measurements using a transmon qubit. With this device, we perform a hidden-photon search and constrain the kinetic mixing angle to ${\varepsilon}< 8.2\times 10^{-15}$ in a tunable band from 5.672 GHz to 5.694 GHz. By coupling multimode tunable cavities to the transmon, wider hidden-photon searching ranges are possible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Anomalous temperature-dependent magnetization in the nearly collinear antiferromagnet Y 2 Co 3

Y 2 Co 3 is a newly discovered antiferromagnetic (AFM) compound with distorted kagome layers. Here, previous investigations via bulk magnetization measurements suggested a complex non-collinear magnetic behavior, with magnetic moments primarily anti-aligned along the b axis and some canting towards the ac plane. In this study, we report the magnetic structure of Y 2 Co 3 to be an A-type AFM structure with ferromagnetic (FM) interactions within the distorted kagome plane and an inter-plane antiferromagnetic interaction, as determined by single crystal neutron diffraction. The magnetic moments align along the b axis, with minimal canting towards the c axis, at odds with the previous interpretation of bulk magnetization measurements. The magnetic moments on the two distinct Co sites are (0, -0.68, 0) μB and (0, 1.25, 0.07) μ B . We attribute the previously reported ”non-collinear” behavior to the considerable temperature dependence of itinerant AFM exchange interactions, induced by thermal contraction along the b axis. Additionally, our examination of lattice constants through pressure studies reveals compensating effects on FM and AFM interactions, resulting in negligible pressure dependence of T N .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Tunable polar distortions and magnetism in Gd 𝑥 ⁢La 1−𝑥 ⁢PtSb epitaxial films

Hexagonal 𝐴⁢𝐵⁢𝐶 intermetallics are predicted to have tunable ferroelectric, topological, and magnetic properties as a function of the polar buckling of 𝐵⁢𝐶 atomic planes. Here, we report the impact of isovalent lanthanide substitution on the buckling, structural phase transitions, and electronic and magnetic properties of Gd 𝑥 ⁢La 1−𝑥 ⁢PtSb films grown by molecular beam epitaxy (MBE) on 𝑐 plane sapphire substrates. The Gd 𝑥 ⁢La 1−𝑥 ⁢PtSb films form a solid solution from 𝑥=0 to 𝑥=1 and retain the polar hexagonal structure (𝑃⁢6 3 ⁢𝑚⁢𝑐) out to 𝑥 ≤ 0.95. With increasing 𝑥, the PtSb buckling increases and the out-of-plane lattice constant 𝑐 decreases due to the lanthanide contraction. While hexagonal LaPtSb is a highly conductive polar metal, the carrier density decreases with 𝑥 until an abrupt phase transition to a zero band overlap semimetal is found for cubic GdPtSb at 𝑥=1. The magnetic susceptibility peaks at small but finite 𝑥, which we attribute to Ruderman-Kittel-Kasuya-Yosida (RKKY) coupling between localized 4⁢𝑓 moments, whose concentration increases with 𝑥, and free carriers that decrease with 𝑥. Samples with 𝑥≥0.3 show antiferromagnetic Curie-Weiss behavior and a Neel temperature that increases with 𝑥. The Gd 𝑥 ⁢La 1−𝑥 ⁢PtSb system provides opportunities to dramatically alter the polar buckling and concentration of local 4⁢𝑓 moments.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Effective many-body interactions in reduced-dimensionality spaces through neural network models

Accurately describing properties of challenging problems in physical sciences often requires complex mathematical models that are unmanageable to tackle head on. Therefore, developing reduced-dimensionality representations that encapsulate complex correlation effects in many-body systems is crucial to advance the understanding of these complicated problems. However, a numerical evaluation of these predictive models can still be associated with a significant computational overhead. To address this challenge, in this paper we discuss a combined framework that integrates recent advances in the development of active-space representations of coupled cluster (CC) downfolded Hamiltonians with neural network approaches. The primary objective of this effort is to train neural networks to eliminate the computationally expensive steps required for evaluating hundreds or thousands of Hugenholtz diagrams, which correspond to multidimensional tensor contractions necessary for evaluating a many-body form of downfolded effective Hamiltonians. Using small molecular systems (the H 2 O and HF molecules) as examples, we demonstrate that training neural networks employing effective Hamiltonians for a few nuclear geometries of molecules can accurately interpolate or extrapolate their forms to other geometrical configurations characterized by different intensities of correlation effects. We also discuss differences between effective interactions that define CC downfolded Hamiltonians with those of bare Hamiltonians defined by Coulomb interactions in the active spaces. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗