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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Neuromorphic scaling advantages for energy-efficient random walk computations

Neuromorphic computing, which aims to replicate the computational structure and architecture of the brain in synthetic hardware, has typically focused on artificial intelligence applications. What is less explored is whether such brain-inspired hardware can provide value beyond cognitive tasks. Here we show that the high degree of parallelism and configurability of spiking neuromorphic architectures makes them well suited to implement random walks via discrete-time Markov chains. Overall, these random walks are useful in Monte Carlo methods, which represent a fundamental computational tool for solving a wide range of numerical computing tasks. Using IBM’s TrueNorth and Intel’s Loihi neuromorphic computing platforms, we show that our neuromorphic computing algorithm for generating random walk approximations of diffusion offers advantages in energy-efficient computation compared with conventional approaches. We also show that our neuromorphic computing algorithm can be extended to more sophisticated jump-diffusion processes that are useful in a range of applications, including financial economics, particle physics and machine learning.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fully variational incremental CASSCF

We report the complete-active-space self-consistent field (CASSCF) method is a canonical electronic structure theory that holds a central place in conceptualizing and practicing first principles simulations. For application to realistic molecules, however, the CASSCF must be approximated to circumvent its exponentially scaling computational costs. Applying the many-body expansion - also known as the method of increments - to CASSCF (iCASSCF) has been shown to produce a polynomially scaling method that retains much of the accuracy of the parent theory and is capable of treating full valence active spaces. Due to an approximation made in the orbital gradient, the orbital parameters of the original iCASSCF formulation could not be variationally optimized, which limited the accuracy of its nuclear gradient. Herein, a variational iCASSCF is introduced and implemented, where all parameters are fully optimized during energy minimization. This method is able to recover electronic correlations from the full valence space in large systems, produce accurate gradients, and optimize stable geometries as well as transition states. Demonstrations on challenging test cases, such as the oxoMn(salen)Cl complex with 84 electrons in 84 orbitals and the automerization of cyclobutadiene, show that the fully variational iCASSCF is a powerful tool for describing challenging molecular chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Vorticity screening by dense layers

We investigate variable density layers in the presence of vortices, by analogy to line charges in the presence of a dielectric slab. We adapt solutions for dielectric layers from the literature to the variable density fluid case, obtaining exact hypergeometric expressions for flow velocities induced everywhere by a vortex in the vicinity of a finite-thickness slab of different densities. The dimensionless Atwood number, which appears naturally in other variable density phenomena, such as the Rayleigh–Taylor instability, reappears here as the natural ordering parameter for the influence of the slab, which acts primarily to screen the influence of vorticity across the slab to a lower effective circulation. The solution takes the form of scaling correction factors that might be applied to computational models or evaluated directly. Extensions, where vorticity is localized within the dense layer itself and amplified outside of it, are considered, as well as some speculative applications such as inertial confinement fusion capsule designs.

42 ENGINEERING↗
DOE OSTI2026

Application of Fuel Depletion Chain Simplification to Experiment Analysis in the Advanced Test Reactor

An irradiation experiment analysis can be informed by high-fidelity reactor engineering depletion results, but this comes at a computational cost. Applying depletion chain simplification to the advanced test reactor driver fuel before performing experiment depletions permits their programmatic parameters to be calculated faster, with a small penalty to accuracy. Here, this work contrasts the results of two irradiation experiments with different neutronic characteristics. Overall, the simplified nuclide library produced using a simple one-group microscopic cross-section library for a pressurized water reactor in the depletion chain simplification process performed comparably in terms of accuracy and runtime to the simplified nuclide library produced using a three-group microscopic cross-section library generated specifically for the advanced test reactor experiments being modeled. This is attributed to the additional nuclides and transmutation pathways preserved in the one-group cross-section library, which has data for 297 nuclides, compared to the three-group cross-section library, which has data for 217 nuclides. This indicates that a cross-section library with more nuclides is better than a cross-section library with fewer nuclides for the depletion chain simplification process, even if the cross-section library with fewer nuclides better represents the flux spectrum of the system being considered.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Regional Economic Impacts of the Los Angeles 100% Renewable Energy Transition

To help mitigate greenhouse gas (GHGs) generation from burning fossil fuels, many state and local governments are requiring utilities to dramatically increase the share of electricity generated from renewable sources. The City of Los Angeles has set a target of 100% renewable energy by 2045 and has formulated a plan that considers nine potential alternative scenarios that differ by technology, location, and timing. Each scenario has a unique set of local investments, operating and maintenance (O&M) costs, and concomitant rate structures. In this study we develop and apply a computable general equilibrium (CGE) model built specifically for LA to estimate and compare the economic impacts for each of the scenarios over time relative to a reference case. We find differences in economic impacts across scenarios, depending on the level and timing of investment and O&M expenditures, as well as differences in the relative rate changes across scenarios. Results show that employment and economic output are positively correlated with greater capital and O&M spending, while higher electricity rates can dampen economic activity. Several scenarios generate positive economic impacts relative to the reference case, showing that the transition need not have harmful economic impacts, and all scenarios generate a number of other positive co-benefits, such as reduced damage to health from the reduction of ordinary air pollutants. The net employment impacts from 2026 to 2045 across the scenarios range from a low of 3,600 job-year losses annually to 4,700 job-year gains, both around only 0.1% of the baseline average annual employment in the city over that period. The analysis also indicates that lower-income households are relatively more affected than others by the scenarios. Overall, even in the most negatively impactful case, the economic output and employment effects are quite small when taken in the context of the overall size of the regional economy and the large reduction in GHGs.

economic impact modeling↗
DOE OSTI2024

Functionally graded magnetic materials: a perspective to advance charged particle optics through compositional engineering

Additive manufacturing has ushered in a new paradigm of bottom-up materials-by-design of spatially non-uniform materials. Functionally graded materials have locally tailored compositions to provide optimized global properties and performance. In this letter, we propose an opportunity for the application of graded magnetic materials as lens elements for charged particle optics. A Hiperco50/Hymu80 (FeCo-2 V/Fe-80Ni-5Mo) graded magnetic alloy was successfully additively manufactured via Laser Directed Energy Deposition with spatially varying magnetic properties. The compositional gradient is then applied using computational simulations to demonstrate how a tailored material can enhance the magnetic performance of a critical, image-forming component of a transmission electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A hybrid 3D/2D field response calculation for liquid argon detectors with PCB based anode plane

Liquid Argon Time Projection Chamber (LArTPC) technology is commonly utilized in neutrino detector designs. It enables detailed reconstruction of neutrino events with high spatial precision and low energy threshold. Its field response (FR) model describes the time-dependent electric currents induced in the anode-plane electrodes when ionization electrons drift nearby. An accurate and precise FR is a crucial input to LArTPC detector simulations and charge reconstruction. Established LArTPC designs have been based on parallel wire planes. It allows accurate and computationally economic two-dimensional (2D) FR models utilizing the translational symmetry along the direction of the wires. Recently, novel LArTPC designs utilize electrodes formed on printed circuit board (PCB) in the shape of strips with through holes. The translational symmetry is no longer a good approximation near the electrodes and a new FR calculation that employs regions with three dimensions (3D) has been developed. Extending the 2D models to 3D would be computationally expensive. Fortuitously, the nature of strips with through holes allows for a computationally economic approach based on the finite-difference method (FDM). In this paper, we present a new software package pochoir that calculates LArTPC field response for these new strip-based anode designs. This package combines 3D calculations in the volume near the electrodes with 2D far-field solutions to achieve fast and precise field response computation. We apply the resulting FR to simulate and reconstruct samples of cosmic-ray muons and 39 Ar decays from a Vertical Drift (VD) detector prototype operated at CERN. We find the difference between real and simulated data within 5%. Current state-of-the-art LArTPC software requires a 2D FR which we provide by averaging over one dimension and estimate that variations lost in this average are smaller than 7%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Improving noisy free-energy measurements by adding more noise

Estimating free-energy differences using nonequilibrium work relations, such as the Jarzynski equality, is hindered by poor convergence when work fluctuations are large. For systems governed by overdamped Langevin dynamics, we propose the counterintuitive approach of adding noise in order to increase the precision of such calculations. Here, by introducing additional stochastic fluctuations to the system and rescaling its potential energy accordingly, we leave the thermodynamics of the system unchanged while increasing its relaxation rate. For a given time-dependent protocol this modification reduces the dissipated reduced work, leading to more accurate free-energy estimates. The method is designed to be used in experiment, and we illustrate its operation using computer simulations applied to two model systems. However, the regime of applicability of this strategy is likely limited, because it requires control of the system's potential energy in a way that is feasible in only a few experimental settings.

Whitelam, Stephen [Lawrence Berkeley National Labo↗
DOE OSTI2022

Importance of kernel bandwidth in quantum machine learning

Quantum kernel methods are considered a promising avenue for applying quantum computers to machine learning problems. Identifying hyperparameters controlling the inductive bias of quantum machine learning models is expected to be crucial given the central role hyperparameters play in determining the performance of classical machine learning methods. In this work we introduce the hyperparameter controlling the bandwidth of a quantum kernel and show that it controls the expressivity of the resulting model. We use extensive numerical experiments with multiple quantum kernels and classical data sets to show consistent change in the model behavior from underfitting (bandwidth too large) to overfitting (bandwidth too small), with optimal generalization in between. We draw a connection between the bandwidth of classical and quantum kernels and show analogous behavior in both cases. Furthermore, we show that optimizing the bandwidth can help mitigate the exponential decay of kernel values with qubit count, which is the cause behind recent observations that the performance of quantum kernel methods decreases with qubit count. Here, we reproduce these negative results and show that if the kernel bandwidth is optimized, the performance instead improves with growing qubit count and becomes competitive with the best classical methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Spectral density reconstruction with Chebyshev polynomials

Accurate calculations of the spectral density in a strongly correlated quantum many-body system are of fundamental importance to study its dynamics in the linear response regime. Typical examples are the calculation of inclusive and semiexclusive scattering cross sections in atomic nuclei and transport properties of nuclear and neutron star matter. Integral transform techniques play an important role in accessing the spectral density in a variety of nuclear systems. However, their accuracy is in practice limited by the need to perform a numerical inversion which is often ill-conditioned. Here, in the present work we extend a recently proposed quantum algorithm which circumvents this problem. We show how to perform controllable reconstructions of the spectral density over a finite energy resolution with rigorous error estimates. An appropriate expansion in Chebyshev polynomials allows for efficient simulations also on classical computers. We apply our idea to obtain the local density of states for graphene in a magnetic field as a proof of principle. This paves the way for future applications in nuclear and condensed matter physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Origin of Insulating Ferromagnetism in Iron Oxychalcogenide Ce 2 O 2 FeSe 2

An insulating ferromagnetic (FM) phase exists in the quasi-one-dimensional iron oxychalcogenide Ce 2 O 2 FeSe 2 , but its origin is unknown. To understand the FM mechanism, here a systematic investigation of this material is provided, analyzing the competition between ferromagnetic and antiferromagnetic tendencies and the interplay of hoppings, Coulomb interactions, Hund’s coupling, and crystal-field splittings. Overall, our intuitive analysis based on second-order perturbation theory shows that large entanglements between doubly occupied and half filled orbitals play a key role in stabilizing the FM order in Ce 2 O 2 FeSe 2 . In addition, via many-body computational techniques applied to a multiorbital Hubbard model, the phase diagram confirms the proposed FM mechanism.

1-dimensional spin chains↗
DOE OSTI2020

Impurity lattice Monte Carlo for hypernuclei

Abstract We consider the problem of including $$\varLambda $$ Λ hyperons into the ab initio framework of nuclear lattice effective field theory. In order to avoid large sign oscillations in Monte Carlo simulations, we make use of the fact that the number of hyperons is typically small compared to the number of nucleons in the hypernuclei of interest. This allows us to use the impurity lattice Monte Carlo method, where the minority species of fermions in the full nuclear Hamiltonian is integrated out and treated as a worldline in Euclidean projection time. The majority fermions (nucleons) are treated as explicit degrees of freedom, with their mutual interactions described by auxiliary fields. This is the first application of the impurity lattice Monte Carlo method to systems where the majority particles are interacting. Here, we show how the impurity Monte Carlo method can be applied to compute the binding energies of the light hypernuclei. In this exploratory work we use spin-independent nucleon–nucleon and hyperon–nucleon interactions to test the computational power of the method. We find that the computational effort scales approximately linearly in the number of nucleons. The results are very promising for future studies of larger hypernuclear systems using chiral effective field theory and realistic hyperon–nucleon interactions, as well as applications to other quantum many-body systems.

Frame, Dillon↗
DOE OSTI2025

Search for a light charged Higgs boson in $t \rightarrow H^{\pm } b$ decays, with $H^{\pm } \rightarrow cs$, in $pp$ collisions at $\sqrt{s}={13}\hbox { TeV}$ with the ATLAS detector

A search for a light charged Higgs boson produced in decays of the top quark, $t \rightarrow H^{\pm } b$ with $H^{\pm } \rightarrow cs$, is presented. This search targets the production of top-quark pairs $t\bar{t} \rightarrow WbH^{\pm } b$, with $W \rightarrow ℓv(ℓ = e, μ)$, resulting in a lepton-plus-jets final state characterised by an isolated electron or muon and at least four jets. The search exploits b-quark and c-quark identification techniques as well as multivariate methods to suppress the dominant $t\bar{t}$ background. The data analysed correspond to 140 fb -1 of $pp$ collisions at $\sqrt{s}$ = 13 TeV recorded with the ATLAS detector at the LHC between 2015 and 2018. Observed (expected) 95% confidence-level upper limits on the branching fraction $\mathscr{B}(t \rightarrow H^{\pm } b)$, assuming $\mathscr{B}(t \rightarrow Wb) + \mathscr{B}(t \rightarrow H^{\pm }(\rightarrow cs)b$, are set between 0.066% (0.077%) and 3.6% (2.3%) for a charged Higgs boson with a mass between 60 and 168 GeV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measurement of the associated production of a top-antitop-quark pair and a Higgs boson decaying into a $b\bar{b}$ pair in pp collisions at $\sqrt{s} = 13$ TeV using the ATLAS detector at the LHC

This paper reports the measurement of Higgs boson production in association with a $t\bar{t}$ pair in the $H$ → $b\bar{b}$ decay channel. The analysis uses 140 fb -1 of 13 TeV proton–proton collision data collected with the ATLAS detector at the Large Hadron Collider. The final states with one or two electrons or muons are employed. An excess of events over the expected background is found with an observed (expected) significance of 4.6 (5.4) standard deviations. The $t\bar{t}$ $H$ cross-section is $σ_{t\bar{t} H}$ = $411^{+101}_{-92}$ fb = $411 ± 54$ (stat.) $^{+85}_{-75}$ (syst.) fb for a Higgs boson mass of 125.09 GeV, consistent with the prediction of the Standard Model of $507^{+35}_{-75}$ fb. The cross-section is also measured differentially in bins of the Higgs boson transverse momentum within the simplified template cross-section framework.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measurement of the Lund jet plane in hadronic decays of top quarks and W bosons with the ATLAS detector

The Lund jet plane (LJP) is measured for the first time in $t\bar{t}$ events, using 140 $\textrm{fb}^{-1}$ of $\sqrt{s} = 13$ TeV pp collision data collected with the ATLAS detector at the LHC. The LJP is a two-dimensional observable of the sub-structure of hadronic jets that acts as a proxy for the kinematics of parton showers and hadron formation. The observable is constructed from charged particles and is measured for R = 1.0 anti-$k_t$ jets with transverse momentum above 350 GeV containing the full decay products of either a top quark or a daughter W boson. The other top quark in the event is identified from its decay into a b-quark, an electron or a muon and a neutrino. The measurement is corrected for detector effects and compared with a range of Monte Carlo predictions sensitive to different aspects of the hadronic decays of the heavy particles. In the W-boson-initiated jets, all the predictions are incompatible with the measurement. In the top quark initiated jets, disagreement with all predictions is observed in smaller subregions of the plane, and with a subset of the predictions across the fiducial plane. The measurement could be used to improve the tuning of Monte Carlo generators, for better modelling of hadronic decays of heavy quarks and bosons, or to improve the performance of jet taggers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Search for a new pseudoscalar decaying into a pair of bottom and antibottom quarks in top-associated production in $\sqrt{s} = 13$ TeV proton–proton collisions with the ATLAS detector

A search for a pseudoscalar a produced in association with a top-quark pair, or in association with a single top quark plus a W boson, with the pseudoscalar decaying into b-quarks $(a → b\bar{b})$, is performed using the full Run 2 data sample using a dileptonic decay mode signature. The search covers pseudoscalar boson masses between 12 and 100 GeV and involves both the kinematic regime where the decay products of the pseudoscalar are reconstructed as two standard b-tagged small-radius jets, or merged into a large-radius jet due to its Lorentz boost. No significant excess relative to expectations is observed. Assuming a branching ratio BR$(a → b\bar{b})$ = 100%, the range of pseudoscalar masses between 50 and 80 GeV is excluded at 95% confidence level for a coupling of the pseudoscalar to the top quark of 0.5, while a coupling of 1.0 is excluded at 95% confidence level for the masses considered, with the coupling defined as the strength modifier of the Standard Model Yukawa coupling.

Aad, G. [Aix-Marseille Univ., Marseille (France)] ↗
DOE OSTI2025

A continuous calibration of the ATLAS flavour-tagging classifiers via optimal transportation maps

A calibration of the ATLAS flavour-tagging algorithms using a new calibration procedure based on optimal transportation maps is presented. Simultaneous, continuous corrections to the b-jet, c-jet, and light-flavour jet classification probabilities from jet-tagging algorithms in simulation are derived for b-jets using $t\bar{t} \rightarrow e\mu \nu \nu bb$ data. After application of the derived calibration maps, closure between simulation and observation is achieved for jet flavour observables used in ATLAS analyses of Large Hadron Collider (LHC) Run 2 proton-proton collision data. This continuous calibration opens up new possibilities for the future use of jet flavour information in LHC analyses and also serves as a guide for deriving high-dimensional corrections to simulation via transportation maps, an important development for a broad range of inference tasks.

Aad, G. [Aix-Marseille Université] (ORCID:00000002↗
DOE OSTI2025

Search for electroweak production of vector-like leptons in $\tau$-lepton and b-jet final states in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for pair-production of vector-like leptons is presented, considering their decays into a third-generation Standard Model (SM) quark and a vector leptoquark ( U 1 ) as predicted by an ultraviolet-complete extension of the SM, referred to as the ‘4321’ model. Given the assumed decay of U 1 into third-generation SM fermions, the final state can contain multiple τ-leptons and b-quarks. This search is based on a dataset of pp collisions at $\sqrt{s}=13$ TeV recorded with the ATLAS detector during Run 2 of the Large Hadron Collider, corresponding to an integrated luminosity of up to $140~\textrm{fb}^{-1}$. No significant excess above the SM background prediction is observed, and 95% confidence level limits on the cross-section times branching ratio are derived as a function of the vector-like lepton mass. A lower observed (expected) limit of 910 GeV (970 GeV) is set on the vector-like lepton mass. Additionally, the results are interpreted for a supersymmetric model with an R-parity violating coupling to the third-generation quarks and leptons. Lower observed (expected) limits are obtained on the higgsino mass at 880 GeV (940 GeV) and on the wino mass at 1170 GeV (1170 GeV).

Aad, G. [CPPM, Aix-Marseille Université, CNRS/IN2P↗