Ookami: Deployment and Initial Experiences
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97 MATHEMATICS AND COMPUTING↗
SEARCH · Engineering Papers
Results for “vector fitting”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Dynamic Graph Sequence Data from Simulated Neutron Reflectometry Measurements
This dataset comprises dynamic graph sequences derived from simulated in-situ neutron reflectometry measurements, capturing the gradual evolution of a layer structure over time. Each graph sequence represents a synthetic sample, with node features detailing the scattering vector and corresponding reflectivity measurements, while adjacency matrices have corresponding reference material parameters attached as metadata. The dataset spans multiple sets, each with a different number of sequences, offering a comprehensive basis for training models that handle dynamic input sequences with embedded physics. This dataset is particularly suited for tackling inverse problems with hidden physical states that evolve over time, challenges that are typically difficult to address using conventional iterative fitting methods.
36 MATERIALS SCIENCE↗
Immunogenicity and protective efficacy of a rhesus adenoviral vaccine targeting conserved COVID-19 replication transcription complex
The COVID-19 pandemic marks the third coronavirus pandemic this century (SARS-CoV-1, MERS, SARS-CoV-2), emphasizing the need to identify and evaluate conserved immunogens for a pan-sarbecovirus vaccine. Here we investigate the potential utility of a T-cell vaccine strategy targeting conserved regions of the sarbecovirus proteome. We identified the most conserved regions of the sarbecovirus proteome as portions of the RNA-dependent RNA polymerase (RdRp) and Helicase proteins, both of which are part of the coronavirus replication transcription complex (RTC). Fitness constraints suggest that as SARS-CoV-2 continues to evolve these regions may better preserve cross-reactive potential of T-cell responses than Spike, Nucleocapsid, or Membrane proteins. We sought to determine if vaccine-elicited T-cell responses to the highly conserved regions of the RTC would reduce viral loads following challenge with SARS-CoV-2 in mice using a rhesus adenovirus serotype 52 (RhAd52) vector. The RhAd52.CoV.Consv vaccine generated robust cellular immunity in mice and led to significant reductions in viral loads in the nasal turbinates following challenge with a mouse-adapted SARS-CoV-2. These data suggest the potential utility of T-cell targeting of conserved regions for a pan-sarbecovirus vaccine.
60 APPLIED LIFE SCIENCES↗
A diagrammatic approach for automatically deriving analytical gradients of tensor hyper-contracted electronic structure methods
In this work, we introduce a diagrammatic approach to facilitate the automatic derivation of analytical nuclear gradients for tensor hyper-contraction (THC) based electronic structure methods. The automatically derived gradients are guaranteed to have the same scaling in terms of both operation count and memory footprint as the underlying energy calculations, and the computation of a gradient is roughly three times as costly as the underlying energy. The new diagrammatic approach enables the first cubic scaling implementation of nuclear derivatives for THC tensors fitted in molecular orbital basis (MO-THC). Furthermore, application of this new approach to THC-MP2 analytical gradients leads to an implementation, which is at least four times faster than the previously reported, manually derived implementation. Finally, we apply the new approach to the 14 tensor contraction patterns appearing in the supporting subspace formulation of multireference perturbation theory, laying the foundation for developments of analytical nuclear gradients and nonadiabatic coupling vectors for multi-state CASPT2.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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,↗
Efficient lattice QCD computation of radiative-leptonic-decay form factors at multiple positive and negative photon virtualities
In previous work [D. Giusti, Methods for high-precision determinations of radiative-leptonic decay form factors using lattice QCD, Phys. Rev. D 107, 074507 (2023)], we showed that form factors for radiative leptonic decays of pseudoscalar mesons can be determined efficiently and with high precision from lattice QCD using the “three-dimensional (3D) method,” in which three-point functions are computed for all values of the current insertion time and the time integral is performed at the data-analysis stage. Here, we demonstrate another benefit of the 3D method: the form factors can be extracted for any number of nonzero photon virtualities from the same three-point functions at no extra cost. We present results for the $D_s → ℓνγ*$ vector form factor as a function of photon energy and photon virtuality, for both positive and negative virtuality, for a single ensemble with 340 MeV pion mass and 0.11 fm lattice spacing. In our analysis, we separately consider the two different time orderings and the different quark flavors in the electromagnetic current. We discuss in detail the behavior of the unwanted exponentials contributing to the three-point functions, as well as the choice of fit models and fit ranges used to remove them for various values of the virtuality. While positive photon virtuality is relevant for decays to multiple charged leptons, negative photon virtuality suppresses soft contributions and is of interest in QCD-factorization studies of the form factors.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Dynamical model of J/ψ photoproduction on the nucleon
Here, a dynamical model based on a phenomenological charm quark-nucleon (c – N) potential v cN and the Pomeronexchange mechanism is constructed to investigate the J/ψ photoproduction on the nucleon from threshold to invariant mass W = 300 GeV. The J/ψ – N potential, V J/ψN (r), is constructed by folding v cN into the wave function φ J/ψ ($c\bar{c}$) of J/ψ within a constituent quark model (CQM) of Segovia et al. [Int. J. Mod. Phys. E 22, 1330026 (2013)]. A photoproduction amplitude is also generated by v cN by a $c\bar{c}$–loop integration over the γ → $c\bar{c}$ vertex function and φ J/ψ ($c\bar{c}$). No commonly used vector meson dominance assumption is used to define this photoproduction amplitude which is needed to describe the data near the threshold. The c – N potential v cN (r) is parameterized in a form such that the predicted V J/ψN (r) at large distances has the same Yukawa potential form extracted from a lattice QCD (LQCD) calculation of Kawanai and Sasaki, [Phys. Rev. D 82, 091501(R) (2010)]. The parameters of vcN are determined by fitting the total cross-section data of Jefferson Laboratory (JLab) by performing calculations that include J/ψ – N final-state interactions (FSI). The resulting differential cross sections dσ /dt are found in good agreements with the data. It is shown that the FSI effects dominate the cross section in the very near-threshold region, allowing for sensitive testing of the predicted J/ψ – N scattering amplitudes. By imposing the constraints of J/ψ – N potential extracted from the LQCD calculation of Kawanai and Sasaki, [Phys. Rev. D 82, 091501(R) (2010)], we have obtained three J/ψ – N potentials which fit the JLab data equally well. The resulting J/ψ – N scattering lengths are in the range of a = [-0.05, -0.25] fm. With the determined v cN (r) and the wave functions generated from the same CQM, the constructed model is used to predict the cross sections of photoproduction of η c (1S) and ψ(2S) mesons for future experimental tests.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Dark photon and dark Z mediated B meson decays
We study flavor changing neutral current decays of B and K mesons in the dark U(1) D model, with the dark photon/dark Z mass between 10 MeV and 2 GeV. Although the model provides an improved fit (compared to the standard model) to the differential decay distributions of B → K ($\ast$) ℓ + ℓ – , with ℓ = μ, e, and B s → $\phi$μ + μ – , the allowed parameter space is ruled out by measurements of atomic parity violation, K + → μ + + invisible decay, and ${B}_s-{\overline{B}}_s$ mixing, among others. To evade constraints from low energy data, we extend the model to allow for (1) additional invisible Z D decay, (2) a direct vector coupling of Z D to muons, and (3) a direct coupling of Z D to both muons and electrons, with the electron coupling fine-tuned to cancel the Z D coupling to electrons via mixing. We find that only the latter case survives all constraints.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Search for leptoquark pair production decaying into $te^- \bar{t}e^+$ or $t\mu ^- \bar{t}\mu ^+$ in multi-lepton final states in pp collisions at $\sqrt{s} = 13\,\textrm{TeV}$ with the ATLAS detector
A search for leptoquark pair production decaying into $te^- \bar{t}e^+$ or $t\mu ^- \bar{t}\mu ^+$ in final states with multiple leptons is presented. The search is based on a dataset of pp collisions at $\sqrt{s}=13~\text {TeV}$ recorded with the ATLAS detector during Run 2 of the Large Hadron Collider, corresponding to an integrated luminosity of 139 fb -1 . Four signal regions, with the requirement of at least three light leptons (electron or muon) and at least two jets out of which at least one jet is identified as coming from a b-hadron, are considered based on the number of leptons of a given flavour. The main background processes are estimated using dedicated control regions in a simultaneous fit with the signal regions to data. No excess above the Standard Model background prediction is observed and 95% confidence level limits on the production cross section times branching ratio are derived as a function of the leptoquark mass. Under the assumption of exclusive decays into $te^{-}$ ($t\mu ^{-}$ ), the corresponding lower limit on the scalar mixed-generation leptoquark mass $m_{\textrm{LQ}_{\textrm{mix}}^{\textrm{d}}}$ is at 1.58 (1.59) TeV and on the vector leptoquark mass $m_{{\tilde{U}}_1}$ at 1.67 (1.67) TeV in the minimal coupling scenario and at 1.95 (1.95) TeV in the Yang–Mills scenario.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Emergent topological polarization textures in relaxor ferroelectrics
Relaxor ferroelectrics underpin high-performance actuators and sensors, yet the nature of polar heterogeneities driving their broadband dielectric response remains debated. Using a unified, multimodal structural refinement framework— simultaneously fitting complementary X-ray and neutron total scattering, X-ray absorption spectra, and diffuse scattering—we reconstruct 3D mesoscale polarization maps in the classic relaxor system PbMg 1/3 Nb 2/3 O 3 –PbTiO 3 . We uncover self-organized swirling polarization textures with half-skyrmion (meron) vortices, challenging models of independent polar nanoregions. These textures, characterized by smooth changes in the polarization direction, originate from overlapping volumes in which the projections of locally correlated polarization vectors onto each volume’s long axis share the same sign. Vortex cores correlate strongly with local charge and strain gradients imposed by compositional heterogeneities. In this work, our results suggest that chemical disorder, acting via depolarizing and strain fields, stabilizes topological vortex textures of the polarization field, offering a route for engineering new dielectric and ferroelectric functionalities.
Eremenko, Maksim [National Institute of Standards ↗
Analysis of Three Body Decays in Quasi-Real Photoproduction
This thesis presents preliminary measurements of the moments of angular distribution for the K?K+ mesonic final state using a quasi-real, linearly polarised photon. Two of the main points of focus for this analysis were the development of the formalism for photoproduced vector-pseudoscalar decay and the tools by which the analysis was carried out. The formalism described how the moments of angular distribution could be extracted from the angular decay variables, and how they related to resonance decays in terms of partial waves. In extracting the moments, it was found that adapted Markov Chain Monte Carlo (MCMC) methods proved to be more effective in terms of extracting results from the data compared to the sole use of gradient descent based fitting algorithms. These measurements are complementary to other decay channels and production mechanisms, with the global aim of probing the existence of exotic mesons. Data from this analysis was taken by the CLAS collaboration at the Thomas Jefferson National Accelerator Facility (JLab) by scattering from a liquid hydrogen target using a 10.6 GeV electron. This work was done within the MesonEx program at CLAS12 that aims to map the spectrum of mesons, and in doing so, gain a greater understanding of Quantum ChromoDynamics (QCD) and the strong force.
Wishart, Robert↗
Light and Strange Vector Resonances from Lattice QCD at Physical Quark Masses
We present the first ab initio calculation at physical quark masses of scattering amplitudes describing the lightest pseudoscalar mesons interacting via the strong force in the vector channel. Using lattice quantum chromodynamics, we postdict the defining parameters for two short-lived resonances, the ρ(770) and K*(892) which manifest as complex energy poles in ππ and Kπ scattering amplitudes, respectively. The calculation proceeds by first computing the finite-volume energy spectrum of the two-hadron systems and then determining the amplitudes from the energies using the Lüscher formalism. The error budget includes a data-driven systematic error, obtained by scanning possible fit ranges and fit models to extract the spectrum from Euclidean correlators, as well as the scattering amplitudes from the latter. The final results, obtained by analytically continuing multiple parametrizations into the complex energy plane, are M ρ = 796(5)(50)MeV, Γ ρ = 192(10)(31) MeV, M K* = 893(2)(54) MeV, and Γ K = 51(2)(11) MeV, where the subscript indicates the resonance and M and Γ stand for the mass and width, respectively, and where the first bracket indicates the statistical and the second bracket the systematic uncertainty.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Relations between b → cτν decay modes in scalar models
As a consequence of the Ward identity for hadronic matrix elements, we find relations between the differential decay rates of semileptonic decay modes with the underlying quark-level transition b → cτν, which are valid in scalar models. The decay-mode dependent scalar form factor is the only necessary theoretical ingredient for the relations. Otherwise, they combine measurable decay rates as a function of the invariant mass-squared of the lepton pair $q^2$ in such a way that a universal decay-mode independent function is found for decays to vector and pseudoscalar mesons, respectively. This can be applied to the decays $B → D^{\ast}τv, B_s → D^\ast_sτv, B_c → J/ψτv$ and $B → Dτv, B_s → D_sτv, B_c → η_cτv$, with implications for $R(D^{(\ast)}), R(D^{(\ast)}_s), R(J/ψ), R(η_c)$, and $\mathcal{B}(B_c → τv)$. The slope and curvature of the characteristic $q^2$-dependence is proportional to scalar new physics parameters, facilitating their straight forward extraction, complementary to global fits.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Partial muon capture rates in A = 3 and A = 6 nuclei with chiral effective field theory
Searches for neutrinoless-double beta decay rates are crucial in addressing questions within fundamental symmetries and neutrino physics. The rates of these decays depend not only on unknown parameters associated with neutrinos, but also on nuclear properties. In order to reliably extract information about the neutrino, one needs an accurate treatment of the complex many-body dynamics of the nucleus. Neutrinoless-double beta decays take place at momentum transfers on the order of 100 MeV/$c$ and require both nuclear electroweak vector and axial current matrix elements. Muon capture, a process in the same momentum transfer regime, has readily available experimental data to validate these currents. In this work, we present results of {\it ab initio} calculations of partial muon capture rates for $^3$He and $^6$Li nuclei using variational and Green's Function Monte Carlo computational methods. We estimate the impact of the three-nucleon interactions, the cutoffs used to regularize two-nucleon ($2N$) interactions, and the energy range of $2N$ scattering data used to fit these interactions.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Search for pair-produced vector-like leptons in final states with third-generation leptons and at least three b quark jets in proton-proton collisions at s = 13 TeV
The first search is presented for vector-like leptons (VLLs) in the context of the “4321 model”, an ultraviolet-complete model with the potential to explain existing B physics measurements that are in tension with standard model predictions. The analyzed data, corresponding to an integrated luminosity of 96.5 fb − 1 , were recorded in 2017 and 2018 with the CMS detector at the LHC in proton-proton collisions at s = 13 TeV . Final states with ≥3 b -tagged jets and two third-generation leptons (ττ, τ ν τ , or ν τ ν τ ) are considered. Upper limits are derived on the VLL production cross section in the VLL mass range 500–1050 GeV. The maximum likelihood fit prefers the presence of signal at the level of 2.8 standard deviations, for a representative VLL mass point of 600 GeV. As a consequence, the observed upper limits are approximately double the expected limits.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Decayheatml
This code is designed to predict and analyze the decay heat generated in molten salt reactors (MSRs) using a hybrid approach that combines machine learning and segmented polynomial fitting. The accurate prediction of decay heat is essential for reactor safety and the optimization of spent fuel storage. The code operates through several key components: 1) Data Architecture: It incorporates a modular data architecture that handles various MSR-specific operational parameters such as power density, humidity content, and air ingress. These parameters are sampled using Sobol sequences to ensure comprehensive coverage of operational uncertainties. 2) Machine Learning Framework: The code employs a diverse set of machine learning models, including polynomial regression, decision trees, random forests, gradient boosting, support vector regression, k-nearest neighbors, multi-layer perceptrons, and symbolic regression. These models are trained to predict decay heat over a wide temporal range, from immediate shutdown up to 10,000 years. 3) Region-Optimized Training: The temporal domain is divided into multiple regions, each modeled separately to capture distinct decay heat characteristics across different time scales. This approach significantly improves the accuracy and interpretability of predictions. 4) Segmented Polynomial Interpretation (SPI): The SPI method translates machine learning predictions into piecewise polynomial equations. These equations are physically interpretable and can be directly integrated into existing engineering workflows and safety analyses. 5) Front-End Interfaces: The code includes both a Jupyter notebook interface for research development and a Streamlit web application for operational deployment. These interfaces allow users to interactively explore decay heat predictions, adjust operational parameters, and visualize results in real-time. 6) Applications: The framework supports various applications, including safety system validation and spent fuel container optimization. It enables real-time evaluation of worst-case decay heat scenarios, informing the design of passive safety systems and optimizing container designs for long-term storage. Overall, this code provides a robust, accurate, and user-friendly tool for predicting decay heat in MSRs, enhancing reactor safety, and optimizing spent fuel management.
Retamales, Mauricio Eduardo Tano [Idaho National L↗
$Ξ$ 𝑏 → $Ξ$ form factors from lattice QCD and standard-model predictions for $Ξ$ 𝑏 → $Ξ$𝜇 + 𝜇 − and $Ξ$ 𝑏 → $Ξ$𝛾 decays
We present the first lattice QCD determination of the $Ξ$ 𝑏 → $Ξ$ vector, axial-vector, and tensor form factors, which are relevant for the theory of rare decays including $Ξ$ 𝑏 → $Ξ$ℓ + ℓ − and $Ξ$ 𝑏 → $Ξ$𝛾. The calculation is performed with 2+1 flavors of domain-wall fermions at three different lattice spacings and pion masses in the range from approximately 430 to 230 MeV. The bottom quark is implemented using an anisotropic clover action. Three-point functions with a wide range of source-sink separations and model averaging are used to extract the ground-state contributions. We fit the dependence of the form factors on the momentum transfer, the pion mass, and the lattice spacing using modified 𝑧 expansions that account for subthreshold branch cuts, and apply dispersive bounds and asymptotic behavior constraints to achieve controlled uncertainties in the full semileptonic kinematic region. Using our form factor results, we present standard model predictions for the $Ξ$$^{−}_{𝑏}$ → $Ξ$ − 𝛾 and $Ξ$$^{−}_{𝑏}$ → $Ξ$ − 𝜇 + 𝜇 − branching fractions and two angular observables.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Isospin-breaking effects in the three-pion contribution to hadronic vacuum polarization
Isospin-breaking (IB) effects are required for an evaluation of hadronic vacuum polarization at subpercent precision. While the dominant contributions arise from the e + e - → π + π - channel, also IB in the subleading channels can become relevant for a detailed understanding, e.g., of the comparison to lattice QCD. Here, we provide such an analysis for e + e - → 3π by extending our dispersive description of the process, including estimates of final-state radiation (FSR) and ρ–ω mixing. In particular, we develop a formalism to capture the leading infrared-enhanced effects in terms of a correction factor η3π that generalizes the analog treatment of virtual and final-state photons in the 2π case. The global fit to the e+e- → 3π data base, subject to constraints from analyticity, unitarity, and the chiral anomaly, gives for the total 3π contribution to the anomalous magnetic moment of the muon, of which ${a}^{FSR}_\mu [3\pi]$ = 0.51(1) x 10 -10 and ${a}^{\rho - \omega}_\mu [3\pi]$ = -2.68(70) x 10 -10 can be ascribed to IB. We argue that the resulting cancellation with ρ–ω mixing in e + e - → 2π can be understood from a narrow-resonance picture, and provide updated values for the vacuum-polarization-subtracted vector-meson parameters M ω = 782.70(3) MeV, M Φ = 1019.21(2) MeV, Γ ω = 8.71(3) MeV, and Γ Φ = 4.27(1) MeV.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗