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DOE OSTI2025

Tomography of the rho meson in the QCD instanton vacuum: Transverse momentum dependent parton distribution functions

We analyze the rho meson unpolarized and polarized transverse momentum dependent parton distribution functions (TMDPDFs) in the instanton liquid model (ILM). The corresponding TMDs in ILM are approximated by a constituent quark beam function in the leading Fock state multiplied by a rapidity-dependent factor resulting from the staple-shaped Wilson lines, for fixed longitudinal momentum, transverse separation, and rapidity. At the resolution of the ILM, all of the rho meson TMDs are symmetric in parton 𝑥 for fixed transverse momentum, and Gaussian-like in the transverse momentum for fixed parton 𝑥. The latter is a direct consequence of the profiling of the quark zero modes in the ILM. The evolved TMDs at higher rapidity using the Collins-Soper kernel, and higher resolution using the renormalization group, show substantial skewness towards low parton 𝑥.

Gluons↗

DOE OSTI2025

Solving the strong CP problem with massless grand-color quarks

We propose a solution to the strong CP problem that specifically relies on massless quarks and has no light axion. The QCD color group SU(3) c is embedded into a larger, simple gauge group (grand-color) where one of the massless, colored fermions enjoys an anomalous chiral symmetry, rendering the strong CP phase unphysical. The grand-color gauge group G GC is Higgsed down to SU(3) c × ${G}_{c^{\prime }}$, after which ${G}_{c^{\prime }}$ eventually confines at a lower scale, spontaneously breaking the chiral symmetry and generating a real, positive mass to the massless, colored fermion. Since the chiral symmetry has a ${G}_{c^{\prime }}$ anomaly, there is no corresponding light Nambu-Goldstone boson. The anomalous chiral symmetry can be an accidental symmetry that arises from an exact discrete symmetry without introducing a domain wall problem. Potential experimental signals of our mechanism include vector-like quarks near the TeV scale, pseudo Nambu-Goldstone bosons below the 10 GeV scale, light dark matter decay, and primordial gravitational waves from the new strong dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

SMEFT ATLAS: The landscape beyond the Standard Model

The Standard Model Effective Field Theory (SMEFT) based on the unbroken gauge group SU(3) 𝐶 ⊗SU(2) 𝐿 ⊗U(1) 𝑌 and containing only particles of the Standard Model (SM) has developed in the last decade to a mature field. It is the framework to be used in the energy gap from scales sufficiently higher than the electroweak scale up to the lowest energy scale at which new particles show up. We summarize the present status of this theory with a particular emphasize on its role in the indirect search for new physics (NP). While flavour physics of both quarks and leptons is the main topic of our review, we also discuss electric dipole moments, anomalous magnetic moments (𝑔−2) 𝜇,𝑒 , 𝑍-pole observables, Higgs observables and high-𝑝𝑇 scattering processes within the SMEFT. We group the observables into ten classes and list for each class the most relevant operators and the corresponding renormalization group equations (RGEs). We exhibit the correlations between different classes implied both by the operator mixing and the SU(2) 𝐿 gauge symmetry. Our main goal is to provide an insight into the complicated operator structure of this framework which hopefully will facilitate the identification of valid ultraviolet completions behind possible anomalies observed in future data. Numerous colourful charts, and 85 tables, while representing rather complicated RG evolution from the NP scale down to the electroweak scale, beautify the involved SMEFT landscape. Over 1000 references to the literature underline the importance and the popularity of this field. We discuss both top-down and bottom-up approaches as well as their interplay. This allows us eventually to present an atlas of different landscapes beyond the SM that includes heavy gauge bosons and scalars, vector-like quarks and leptons and leptoquarks.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

BSMV-mediated genome editing exhibits host-specific heritability: germline transmission in barley and somatic edits in Nicotiana benthamiana

Plant RNA virus–mediated guide RNA (gRNA) delivery represents a transformative advance in genome editing technologies. Unlike conventional transformation methods that rely on labor-intensive tissue culture and regeneration for each individual gRNA delivery, viral vectors can rapidly and systemically transmit gRNAs into pre-established Cas-expressing plants, providing an accelerated route for functional genomics and trait discovery directly in planta . However, key design parameters, including subgenomic promoter choice, transcript architecture, and their effects on viral fitness and editing outcomes, remain to be elucidated for most viral platforms. We developed five Barley stripe mosaic virus (BSMV) vectors, each with distinct subgenomic promoter elements to drive single gRNA expression. These were initially evaluated in Cas9-expressing transgenic Nicotiana benthamiana plants targeting the Phytoene desaturase ( PDS ) gene to compare their editing efficiencies. Single gRNAs expressed under the duplicated γb subgenomic promoter or when fused directly to the γb genome achieved the highest mutation frequencies (up to 90% at 60 days post-inoculation), whereas β1- and β2-driven sgRNAs produced delayed and reduced editing. Thus, promoter selection critically determines gRNA accumulation and the efficacy of BSMV-mediated genome editing. The top-performing design was then applied to Cas9-expressing barley ( Hordeum vulgare ) targeting HvCMF7 (conferring green-white variegation) and HvGW2.1 (impacts grain width and weight). BSMV spread systemically throughout barley, inducing somatic and heritable mutations at frequencies up to 100%, with virus-free edited progeny. In contrast, despite robust somatic editing in N. benthamiana, no heritable mutations were detected indicating species-dependent limitations in germline transmission. Our systematic comparison of subgenomic promoter architectures establishes clear design principles for optimizing viral vector–mediated delivery. Promoter choice and transcript structure critically shape editing efficiency and viral stability. The host-specific boundary for germline editing, defined by efficient heritable editing in barley but not N. benthamiana , highlights where BSMV offers advantages and where alternative vectors or hybrid strategies are required, guiding rational platform selection for diverse crop species and applications. Collectively, these findings establish BSMV as a promising next-generation vector for rapid, tissue culture–free, and transformation-independent genome editing in cereals and other recalcitrant monocots.

barley↗

DOE OSTI2025

First Order Transport of a Cold Uniform Ellipsoid of Charge

A single particle has a 6-element phase space vector $s = (x, γv)$ where $γv =\frac{p}{m}$ s proportional to the relativistic momentum. The ellipsoid is represented by a 21-element vector $(s, C, V)$ where $s$ is the phase space location of the centroid. $C$ is the 3 × 3 covariance matrix defined by $C_{ij} = ⟨δx_iδx_j⟩$, where $δx$ is the distance of a particle from the centroid $x$. $C$ is symmetric so only counts as 6 elements of the overall vector. $V$ is a general 3 × 3 matrix that determines the velocity distribution in the bunch by $δ(γv) = Vδx$. In total this makes 6 + 6 + 9 = 21 elements.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Small-𝑥 gluon GPD constrained from deeply virtual 𝐽/𝜓 production and gluon PDF through universal-moment parametrization

We phenomenologically constrain the small-𝑥 and small-𝜉 gluon generalized parton distributions (GPDs) with the deeply virtual 𝐽/𝜓 production (DV⁢𝐽/𝜓⁢P) in the framework of GPDs through universal moment parameterization (GUMP). We use a hybrid cross-section formula combining collinear factorization to the next-to-leading order (NLO) accuracy of the strong coupling 𝛼 𝑠 , with corrections from nonrelativistic QCD to account for the power corrections due to the heavy 𝐽/𝜓 mass. We reach reasonable fit to the measured differential cross sections of DV⁢𝐽/𝜓⁢P by H1 at the Hadron-Electron Ring Accelerator as well as forward gluon parton distribution functions (PDFs) from JAM22 global analysis. We find that both NLO and nonrelativistic corrections are significant for heavy vector meson productions. Of course, the gluon GPD we obtain still contains considerable freedom in need of inputs from other constraints, particularly in the distribution-amplitude-like region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Development of systematic uncertainty-aware neural network trainings for binned-likelihood analyses at the LHC

We propose a neural network training method capable of accounting for the effects of systematic variations of the data model in the training process and describe its extension towards neural network multiclass classification. The procedure is evaluated on the realistic case of the measurement of Higgs boson production via gluon fusion and vector boson fusion in the τ τ decay channel at the CMS experiment. The neural network output functions are used to infer the signal strengths for inclusive production of Higgs bosons as well as for their production via gluon fusion and vector boson fusion. We observe improvements of 12 and 16% in the uncertainty in the signal strengths for gluon and vector-boson fusion, respectively, compared with a conventional neural network training based on cross-entropy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Magnetic order and excitations in Ce 3 TiBi 5 and Ce 3 ZrBi 5

The R 3 MBi 5 rare-earth intermetallics (R = rare earth, M = Ti, Zr, Sc) provide a versatile platform to explore how Kondo hybridization, Ruderman–Kittel–Kasuya–Yosida (RKKY) exchange, magnetic frustration, and broken inversion symmetry may cooperate to generate unusual magnetic behavior. We present a comprehensive neutron scattering investigation of the magnetic structure, crystal electric field (CEF), and low-energy excitations in the locally noncentrosymmetric Kondo-lattice compounds Ce 3 TiBi 5 and Ce 3 ZrBi 5 . Powder and single-crystal neutron diffraction reveals incommensurate cycloidal antiferromagnetic order in Ce 3 TiBi 5 with propagation vector k = (0, 0, 0.388) and a reduced ordered moment of m = 0.53(3)μ B . Ce 3 ZrBi 5 exhibits a qualitatively similar magnetic diffraction profile, with k ≃ (0, 0, 0.37). Inelastic neutron scattering measurements resolve two clear, well-separated CEF excitations in both compounds with nearly the same profile, confirming a well-isolated Kramers doublet ground state. At low energies, a broad, quasi-elastic magnetic response is observed at T ≃ T N , whose momentum-dependence is inconsistent with that expected from conventional collective excitations of localized moments. This discrepancy, along with a Kondo temperature estimate T K ~ 6 - 7 K—comparable to T N —indicates sizable Kondo hybridization, which accounts for the moment reduction and the spiral magnetic order that appears to involve the magnetic hard direction. Our results place these compounds in a regime where local inversion symmetry breaking, anisotropic CEF effects, and competing Kondo and RKKY interactions collectively give rise to unconventional magnetic order.

Kondo interaction↗

DOE OSTI2025

Low-mass vector-meson production at forward rapidity in 𝑝 + 𝑝 and Au + Au collisions at $\sqrt{𝑠_{𝑁⁢𝑁}}$ = 200 GeV

The PHENIX experiment at the Relativistic Heavy Ion Collider has measured low-mass vector-meson (𝜔+𝜌 and 𝜙) production through the dimuon decay channel at forward rapidity (1.2 < |y| < 2.2) in 𝑝 + 𝑝 and Au + Au collisions at $\sqrt{𝑠_{𝑁⁢𝑁}}$ = 200 GeV. The low-mass vector-meson yield and nuclear-modification factor were measured as a function of the average number of participating nucleons, ⟨𝑁 part ⟩, and the transverse momentum 𝑝 𝑇 . These results were compared with those obtained via the kaon decay channel in a similar 𝑝 𝑇 range at midrapidity. The nuclear-modification factors in both rapidity regions are consistent within the uncertainties. A comparison of the 𝜔 + 𝜌 and 𝐽/𝜓 mesons reveals that the light and heavy flavors are consistently suppressed across both 𝑝 𝑇 and ⟨𝑁 part ⟩. Finally, in contrast, the 𝜙 meson displays a nuclear-modification factor consistent with unity, suggesting strangeness enhancement in the medium formed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Ab-initio simulation of spin-vibronic spectra of methoxy radical

Despite the fact that experimental and theoretical work on the spectrum of methoxy has stretched from the microwave to the ultraviolet and proceeded for nearly 50 years, parts of the spectrum have remained a challenge to simulate theoretically and make reliable line-by-line assignments. The spectral complexity arises because the radical has a non-zero electron spin and significant vibronic coupling between the two elec- tronic components of the ground state due to the presence of a conical intersection. This work describes a completely ab initio effort to understand and assign the spin- vibronic levels of the X 2E state from 0 to above 3000 cm−1, a region that includes the fundamental transitions of the C-H symmetric and asymmetric stretches that have not previously been identified uniquely. A potential energy surface for methoxy was calculated at the EOM-CCSDT/ANO1 level of theory. Subsequently this potential energy surface was fit to a quartic power series expansion of all nine vibrational nor- mal coordinates (as determined at the minimum of the conical intersection) by the use of a machine-learning-based algorithm. After the addition of spin-orbit coupling, the spin-vibronic problem was solved using both the Krylov-Schur and Lanczos algorithms with the SOCJT3 software to converge eigenvalues up to 3500 cm−1 and their eigen- vectors. The latter were used, in conjunction with the calculated dipole moment and its derivatives (calculated using finite differences at EOM-CCSDT/ANO1 level), to determine spectral intensities for the spin-vibronic spectra. The calculated transition frequencies and intensities were used to simulate and assign the observed transitions of the spin-vibronic spectra of the radical. The credibility of the assignments and their significance is discussed in detail.

Sharma, Ketan [University of Florida, Gainesville,↗

DOE OSTI2026

SIMD Programming for the SMASH Shock Physics Code

Many modern CPUs that are available to the NNSA as mission computing resources support vector instruction sets. Making good use of vector instructions, referred to as “vectorization”, is often critical to getting the best performance from these CPUs. While other codes choose to rely on compiler auto-vectorization, the SMASH shock physics code chooses to leverage APIs for explicit vectorization. These APIs are similar to directly calling the CPU vendor’s vector intrinsics, with the additional benefit of being vendor-agnostic. This document explains what the SIMD APIs are and how to use them in developing SMASH.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Accelerating catalytic advancements through the precision of high-throughput experiments & calculations

The growing demand for energy-efficient processes to support a sustainable future drives the need for research to rapidly explore chemical and material space through accelerated catalyst discovery initiatives. Recent breakthroughs in high-throughput experimental and computational methods are transforming the catalysis field, surpassing traditional approaches to manipulating variables in catalytic processes. Key advancements in innovation include the integration of machine learning for efficient catalyst screening, high-throughput experimentation, data-driven methodologies employing comprehensive databases, and in situ and in operando techniques for realistic observations. This progress has undoubtedly been intertwined with a collaborative framework across disciplines, reshaping catalyst discovery methods in both industry and academia. This Opinion article presents a multifaceted perspective from coauthors with expertise spanning various stages of the Technology Readiness Level spectrum, highlighting both opportunities and persistent challenges in integrating computational and experimental approaches in catalysis. These challenges span from obtaining high-quality experimental data, scaling simulations to industrially relevant materials and process conditions to navigating the complexity and predictive accuracy of computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Machine-learning-enabled on-the-fly analysis of RHEED patterns during thin film deposition by molecular beam epitaxy

Thin film deposition is a fundamental technology for the discovery, optimization, and manufacturing of functional materials. Deposition by molecular beam epitaxy (MBE) typically employs reflection high-energy electron diffraction (RHEED) as a real-time in situ probe of the growing film. However, the state-of-the-art for RHEED analysis during deposition requires human observation. Here, we present an approach using machine learning (ML) methods to monitor, analyze, and interpret RHEED images on-the-fly during thin film deposition. In the analysis workflow, RHEED pattern images are collected at one frame per second and featurized using a pretrained deep convolutional neural network. The feature vectors are then statistically analyzed to identify changepoints; these changepoints can be related to changes in the deposition mode from initial film nucleation to a transition regime, smooth film deposition, and in some cases, an additional transition to a rough, islanded deposition regime. The feature vectors are additionally analyzed via graph analysis and community classification. The graph is quantified as a stabilization plot, and we show that inflection points in the stabilization plot correspond to changes in the growth regime. The full RHEED analysis workflow is termed RHAAPsody and includes data transfer and output to a visual dashboard. We demonstrate the functionality of RHAAPsody by analyzing the precaptured RHEED images from epitaxial depositions of anatase TiO2 on SrTiO3(001) and show that the analysis workflow can be executed in less than 1 s. Our approach shows promise as one component of ML-enabled real-time feedback control of the MBE deposition process.

36 MATERIALS SCIENCE↗

DOE OSTI2026

$B \to π$, $B_{(s)} \to D_{(s)}$ from 2+1+1 Flavor Lattice QCD

We present a lattice-QCD calculation of the hadronic form factors for $B$-meson semileptonic decays computed using the highly improved staggered quark action for both valence and sea quarks on the MILC collaborations 2+1+1-flavor ensembles with lattice spacing ranging from 0.09 fm to 0.03 fm, many with physical pion masses On our finest ensembles, we compute the form factors directly at the physical $b$-quark mass. We discuss the computational setup and analysis strategies for two- and three-point correlation functions. For $B_{(s)} \to D_{(s)}$ we present preliminary results of chiral-continuum fits for the scalar and vector form factors. The goal of this project is a percent-level determination of the scalar and vector form factors to enable high-precision determinations of $|V_{ub}|$ and $|V_{cb}|$. This work fits into a broader program of lattice-QCD studies of weak $B$-meson decays by the Fermilab Lattice and MILC Collaborations.

Cassar, Nicholas [Colorado State U.]↗

DOE OSTI2024

Muon capture on Li 6 , C 12 , and O 16 from ab initio nuclear theory

Muon capture on nuclei is one of the most promising probes of the nuclear electroweak current driving the yet-hypothetical neutrinoless double-beta (0νββ) decay. Both processes involve vector and axial-vector currents at finite momentum transfer, q ~ 100 MeV, as well as the induced pseu doscalar and weak-magnetism currents. Comparing measured muon-capture rates with reliable ab initio nuclear-theory predictions could help us validate these currents. To this end, we compute partial muon-capture rates for 6 Li, 12 C and 16 O, feeding the ground and excited states in 6 He, 12 B and 16 N, using ab initio no-core shell model with two- and three-nucleon chiral interactions. Here, we remove the spurious center-of-mass motion by introducing translationally invariant operators and approximate the effect of hadronic two-body currents by Fermi-gas model. We solve the bound-muon wave function from the Dirac wave equations in the Coulomb field created by a finite nucleus. We find that the computed rates to the low-lying states in the final nuclei are in good agreement with the measured counterparts. We highlight sensitivity of some of the transitions to the sub-leading three-nucleon interaction terms. We also compare summed rates to several tens of final states with the measured total capture rates and note that we slightly underestimate the total rate with this simple approach due to limited range of excitation energies

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Insights into the hydro-mechanical behavior of a decimeter-scale fracture using the mini-SIMFIP probe

ABSTRACT: Understanding hydro-mechanical couplings in fractured rocks is essential for predicting the rock mass response during high-pressure fluid injection, including the stimulation of enhanced geothermal systems. However, fluid-driven fracture dislocations are challenging to measure due to the need for local displacement data at high fluid pressures. In this study, fluid-driven displacement across a decimeter-scale laboratory fracture was investigated using the mini-SIMFIP (step rate injection method for fracture in-situ properties) probe, which is a smaller version of the SIMFIP tool (Guglielmi et al., 2014). The mini-SIMFIP probe is able to resolve the full 3D displacement vector of a fracture. The probe was installed in one of two boreholes across a decimeter-scale saw-cut granite fracture. Two pressure step injection tests were conducted under the same isotropic stress conditions. By varying injection between the boreholes, we estimated the aperture profile across the fracture. The results show a consistent pressure-dependent opening as long as steady-state flow was maintained. At a certain pressure step, steady-state conditions were no longer achievable and the fracture opened rapidly. The pressure-opening relationship diverged between the two tests and indicated a homogenization of the aperture profile and an increase in the non-linearity of the flow regime.

Osten, J↗

DOE OSTI2026

Accelerating multigrid with streaming chiral SVD for Wilson fermions in lattice QCD

A modification to the setup algorithm for the multigrid preconditioner of Wilson fermions in lattice QCD is presented. A larger basis of test vectors than that used in regular multigrid is calculated by the smoother and truncated by singular value decomposition on the chiral components of the test vectors. The truncated basis is used to form the prolongation and restriction matrices of the multigrid hierarchy. This modification of the setup method is demonstrated to increase the convergence of linear solvers on an anisotropic lattice with m π ≈ 239 MeV from the Hadron Spectrum Collaboration and an isotropic lattice with m π ≈ 220 MeV from the MILC Collaboration. The lattice volume dependence of the method is also examined. Increasing the number of test vectors improves speedup up to a point, but storing these vectors becomes impossible in limited memory resources such as GPUs. To address storage cost, we implement a streaming singular value decomposition of the basis of test vectors on the chiral components and demonstrate a decrease in the number of fine level iterations by a factor of 1.7 for m q ≈ m crit

Iterative methods↗

DOE OSTI2026

Magnetic order in the van der Waals magnet VCl 3

Here, we investigated the structural and magnetic properties of single-crystalline VCl 3 , a newly synthesized member of the vanadium trihalide family. High-quality single crystals were grown by the chemical vapor transport method, and their behavior was characterized using neutron diffraction and thermodynamic measurements. We show that VCl 3 crystallizes in the BiI 3 -type structure at room temperature and undergoes a structural phase transition at 𝑇 𝑆 = 103.7⁢(5)⁢K that lowers the lattice symmetry, followed by a zigzag antiferromagnetic order with a propagation vector 𝑘 = (0,0.5,1) below 𝑇 𝑁 = 21.8⁢(1)⁢K. Neutron diffraction experiments indicate that the ordered moments are canted by approximately 21° away from the 𝑐 axis toward the 𝑎 axis, yielding a total moment of approximately 1.09⁢(2) ⁢𝜇 B /V 3+ . Field-dependent magnetization along the 𝑐 axis exhibits a half magnetization plateau, indicative of a field-stabilized fractional state. These results establish VCl 3 as a new platform for exploring structural transitions, anisotropic magnetism, and field-induced phases in vanadium-based honeycomb magnets.

Kao, Zeyu [Fudan Univ., Shanghai (China)]↗