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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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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Quantum error mitigation for Fourier moment computation

Hamiltonian moments in Fourier space—expectation values of the unitary evolution operator under a Hamiltonian at different times—provide a convenient framework to understand quantum systems. They offer insights into the energy distribution, higher-order dynamics, response functions, correlation information, and physical properties. This paper focuses on the computation of Fourier moments within the context of a nuclear effective field theory on superconducting quantum hardware. The study integrates echo verification and noise renormalization into Hadamard tests using control reversal gates. These techniques, combined with purification and error suppression methods, effectively address quantum hardware decoherence. The analysis, conducted using noise models, reveals a significant reduction in noise strength by two orders of magnitude. Moreover, quantum circuits involving up to 266 gates over five qubits demonstrate high accuracy under these methodologies when run on IBM superconducting quantum devices. Published by the American Physical Society 2025

Kiss, Oriel (ORCID:0000000174613342)↗
DOE OSTI2022

Quancorde: Boosting fidelity with Quantum Canary Ordered Diverse Ensembles

On today's noisy imperfect quantum devices, execution fidelity tends to collapse dramatically for most applications beyond a handful of qubits. It is therefore imperative to employ novel techniques that can boost quantum fidelity in new ways. Here, this paper aims to boost quantum fidelity with Clifford canary circuits by proposing Quancorde: Quantum Canary Ordered Diverse Ensembles, a fundamentally newapproach to identifying the correct outcomes of extremely low-fidelity quantum applications. It is based on the key idea of diversity in quantum devices - variations in noise sources, make each (portion of a) device unique, and therefore, their impact on an application's fidelity, also unique. Quancorde utilizes Clifford canary circuits (which are classically simulable, but also resemble the target application structure and thus suffer similar structural noise impact) to order a diverse ensemble of devices or qubits/mappings approximately along the direction of increasing fidelity of the target application. Quancorde then estimates the correlation of the ensemble-wide probabilities of each output string of the application, with the canary ensemble ordering, and uses this correlation to weight the application's noisy probability distribution. The correct application outcomes are expected to have higher correlation with the canary ensemble order, and thus their probabilities are boosted in this process. Doing so, Quancorde improves the fidelity of evaluated quantum applications by a mean of 8.9x/4.2x (wrt. different baselines) and up to a maximum of 34x.

clifford↗
DOE OSTI2023

Enthalpies of formation for Criegee intermediates: A correlation energy convergence study

Criegee intermediates, formed from the ozonolysis of alkenes, are known to have a role in atmospheric chemistry, including the modulation of the oxidizing capacity of the troposphere. Although studies have been conducted since their discovery, the synthesis of these species in the laboratory has ushered in a new wave of investigations of these structures, both theoretically and experimentally. In some of these theoretical studies, high-order corrections for correlation energy are included to account for the mid multi-reference character found in these systems. Many of these studies include a focus on kinetics; therefore, the calculated energies should be accurate (<1 kcal/mol in error). In this research, we compute the enthalpies of formation for a small set of Criegee intermediates, including higher-order coupled cluster corrections for correlation energy up to coupled cluster with perturbative quintuple excitations. The enthalpies of formation for formaldehyde oxide, anti-acetaldehyde oxide, syn-acetaldehyde oxide, and acetone oxide are presented at 0 K as 26.5, 15.6, 12.2, and 0.1 kcal mol−1, respectively. Additionally, we do not recommend the coupled cluster with perturbative quadruple excitations [CCSDT(Q)] energy correction, as it is approximately twice as large as that of the coupled cluster with full quadruple excitations (CCSDTQ). Half of the CCSDT(Q) energy correction may be included as a reliable, cost-effective estimation of CCSDTQ energies for Criegee intermediates.

Chemistry↗
DOE OSTI2023

Investigating the Cuprates as a platform for high-order Van Hove singularities and flat-band physics

Abstract Beyond the two-dimensional saddle-point Van Hove singularities (VHSs) with logarithmic divergences in the density of states, recent studies have identified higher-order VHSs with faster-than-logarithmic divergences that can amplify electron correlation effects. Here we show that the cuprate high-Tc superconductors harbor high-order VHSs in their electronic spectra and unveil a new correlation that the cuprates with high-order VHSs display higher T c ’s. Our analysis indicates that the normal and higher-order VHSs can provide a straightforward new marker for identifying propensity of a material toward the occurrence of correlated phases such as the excitonic insulators and supermetals. Our study suggests cuprates and related high-T c superconductors as materials for exploring the interplay between high-order VHSs, superconducting transition temperatures, and electron correlation effects.

Markiewicz, Robert S. (ORCID:0000000207470713)↗
DOE OSTI2023

Short-range magnetic correlations in quasicrystalline i -Tb-Cd

Here, we report on elastic and inelastic neutron scattering from single-grain isotopically enriched samples to elucidate the local magnetic correlations between Tb 3+ moments in quasicrystalline i -Tb-Cd. The inelastic neutron scattering measurements of the crystalline electric field excitations demonstrated that the Tb 3+ moments are directed primarily along the local fivefold axes of the Tsai-type cluster as was found for the TbCd 6 approximant phase. Based on the inelastic measurements, we consider a simple Ising-type model for the moment configurations on a single Tb 3+ icosahedron and enumerate the lowest energy moment configurations. We then calculate the diffuse scattering from these configurations and compare with the experimental magnetic diffuse scattering measurements to identify the most likely single cluster moment configurations and find reasonable agreement between the broad features observed in our scattering simulations. We further use a heuristic glass model as well as large-scale Monte-Carlo simulations of a multicluster model to consider the role of higher-order (longer-range) intercluster correlations for magnetic frustration and the magnetic scattering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Preserving Tracer Correlations in Moment-Based Atmospheric Transport Models

A linear non-diffusive algorithm for advective transport is developed that greatly improves the detail at which aerosols and clouds can be represented in atmospheric models. Linear advection schemes preserve tracer correlations but the most basic linear scheme is rarely used by atmospheric modelers on account of its excessive numerical diffusion. Higher-order schemes are in widespread use, but these present new problems as nonlinear adjustments are required to avoid occurrences of negative concentrations, spurious oscillations, and other non-physical effects. Generally successful at reducing numerical diffusion during the advection of individual tracers, for example, particle number or mass, the higher-order schemes fail to preserve even the simplest of correlations between interrelated tracers. As a result, important attributes of aerosol and cloud populations including radial moments of particle size distributions, molecular precursors related through chemical equilibria, aerosol mixing state, and distribution of cloud phase are poorly represented. We introduce a new transport scheme, minVAR, that is both non-diffusive and preservative of tracer correlations, thereby combining the best features of the basic and higher-order schemes while enabling new features such as the tracking of sub-grid information at arbitrarily fine scales with high computational efficiency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Diabatic Valence-Hole Concept

A global diabatization scheme, based on the “valence-hole” concept, has been previously applied to model webs of avoided crossings that exist in four electronic-state symmetry manifolds of C 2 ( 1 Π g , 3 Π g , 1 Σ u + , and 3 Σ u + ). Here, this model is extended to the electronically excited states of four more molecules: CN ( 2 Σ + ), N 2 ( 3 Π u ), SiC ( 3 Π), and Si 2 ( 3 Π g ). Many strangenesses in the spectroscopic observations (e.g., energy level structure, predissociation linewidths, and radiative lifetimes) for all four electronic state systems discussed here are accounted for by this unified model. The key concept of the model is valence-hole electron configurations: 3σ 2 4σ 1 1π 4 5σ 2 in CN ( 2 Σ + ), 2σ g 2 2σ u 1 1π u 4 3σ g 2 1π g 1 in N 2 ( 3 Π u ), 5σ 2 6σ 1 7σ 2 2π 3 in SiC ( 3 Π), and 4σ g 2 4σ u 1 5σ g 2 2π u 3 in Si 2 ( 3 Π g ), all of which have a triply occupied “valence-core” (i.e., 2σ g 2 2σ u 1 or the equivalent). These valence-hole configurations have a nominal bond order of three or higher and correlate with high-energy separated-atom limits with an np ← ns (n = 2, 3) promotion in one of the atomic constituents. On its way to dissociation, the strongly bound diabatic valence-hole state crosses multiple weakly bound or repulsive states, which belong to electron configurations with a completely filled valence-core. These curve crossings between diabatic potentials result in a network of many avoided crossings among multiple electronic states, analogous to the well-studied electronic structure landscape of ionic-covalent crossings in strongly ionic molecules. In conclusion, considering the unique role of valence-hole states in shaping the global electronic structure, the valence-hole concept should be added to our intuitive framework of chemical bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Preliminary clustering properties of the DESI BGS bright targets using DR9 Legacy Imaging Surveys

ABSTRACT We characterize the selection cuts and clustering properties of a magnitude-limited sample of bright galaxies that is part of the Bright Galaxy Survey (BGS) of the Dark Energy Spectroscopic Instrument (DESI) using the ninth data release of the Legacy Imaging Surveys (DR9). We describe changes in the DR9 selection compared to the DR8 one and we also compare the DR9 selection in three distinct regions: BASS/MzLS in the north Galactic Cap (NGC), DECaLS in the NGC, and DECaLS in the south Galactic Cap (SGC). We investigate the systematics associated with the selection and assess its completeness by matching the BGS targets with the Galaxy and Mass Assembly (GAMA) survey. We measure the angular clustering for the overall bright sample (rmag ≤ 19.5) and as function of apparent magnitude and colour. This enables to determine the clustering strength r0 and slope γ by fitting a power-law model that can be used to generate accurate mock catalogues for this tracer. We use a counts-in-cells technique to explore higher order statistics and cross-correlations with external spectroscopic data sets in order to check the evolution of the clustering with redshift and the redshift distribution of the BGS targets using clustering redshifts. While this work validates the properties of the BGS bright targets, the final target selection pipeline and clustering properties of the entire DESI BGS will be fully characterized and validated with the spectroscopic data of Survey Validation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

In this Letter, we report that the fourth-order interatomic force constants (4th-IFCs) are significantly sensitive to the energy surface roughness of exchange-correlation (XC) functionals in density functional theory calculations. This sensitivity, which is insignificant for the second- (2nd-) and third-order (3rd-) IFCs, varies for different functionals in different materials and can cause misprediction of thermal conductivity by several times of magnitude. As a result, when calculating the 4th-IFCs using the finite difference method, the atomic displacement needs to be taken large enough to overcome the energy surface roughness, in order to accurately predict phonon lifetime and thermal conductivity. We demonstrate this phenomenon on a benchmark material (Si), a high-thermal conductivity material (BAs), and a low thermal conductivity material (NaCl). For Si, we find that the LDA, PBE, and PBEsol XC functionals are all smooth to the 2nd- and 3rd-IFCs but all rough to the 4th-IFCs. This roughness can lead to a prediction of nearly one order of magnitude lower thermal conductivity. For BAs, all three functionals are smooth to the 2nd- and 3rd-IFCs, and only the PBEsol XC functional is rough for the 4th-IFCs, which leads to a 40% underestimation of thermal conductivity. For NaCl, all functionals are smooth to the 2nd- and 3rd-IFCs but rough to the 4th-IFCs, leading to a 70% underprediction of thermal conductivity at room temperature. In conclusion, with these observations, we provide general guidance on the calculation of 4th-IFCs for an accurate thermal conductivity prediction.

42 ENGINEERING↗
DOE OSTI2025

Freestanding VO 2 membranes on epidermal nanomesh for ultra-sensitive correlated breathable sensors

The interest in highly sensitive sensors is rapidly increasing for detecting very tiny signals for Internet of Things devices. Here, we achieve ultra-sensitive correlated breathable sensors based on freestanding VO 2 membranes. We fabricate the membranes by growing VO 2 films onto sacrificial Sr 3 Al 2 O 6 layer grown on SrTiO 3 , selectively dissolving the Sr 3 Al 2 O 6 in water, and then rendering freestanding VO 2 membrane on nanomesh. The nanomeshes are extremely flexible, sweat permeable, and readily skin-adhesive. The resistance of the VO 2 membranes is reversibly tuned by human’s tiny mechanical stimuli and breath stimuli. The stimuli modulate the Peierls dimerization of one-dimensional V-V chains in the VO 2 lattice which concomitantly controls the electron correlation and hence resistivity. Since our breathable sensors operate based on quantum-mechanical correlation effects, their sensitivity is 1-2 orders of magnitude higher than conventional tactile and respiratory sensors based on other materials. Thus, the freestanding membranes of correlated oxides on epidermal nanomeshes are multifunctional platforms for developing ultra-sensitive correlated breathable sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurements of top-quark pair spin correlations in the $e\mu $ channel at $\sqrt{s} = 13$ TeV using $pp$ collisions in the ATLAS detector

A measurement of observables sensitive to spin correlations in $t$$\overline{t}$ production is presented, using 36.1 fb -1 of pp collision data at s√=13 TeV recorded with the ATLAS detector at the Large Hadron Collider. Differential cross-sections are measured in events with exactly one electron and one muon with opposite-sign electric charge as a function of the azimuthal opening angle and the absolute difference in pseudorapidity between the electron and muon candidates in the laboratory frame. The azimuthal opening angle is also measured as a function of the invariant mass of the $t$$\overline{t}$ system. The measured differential cross-sections are compared to predictions by several NLO Monte Carlo generators and fixed-order calculations. The observed degree of spin correlation is somewhat higher than predicted by the generators used. The data are consistent with the prediction of one of the fixed-order calculations at NLO, but agree less well with higher-order predictions. Using these leptonic observables, a search is performed for pair production of supersymmetric top squarks decaying into Standard Model top quarks and light neutralinos. Top squark masses between 170 and 230 GeV are largely excluded at the 95% confidence level for kinematically allowed values of the neutralino mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Evaluating Probabilistic Deep Learning Methods for Uncertainty Quantification of Precipitation Bias Correction

Climate models often exhibit biases in their precipitation predictions, particularly underestimating high-intensity events and overestimating low precipitation. Deep learning approaches offer promising solutions, but their epistemic uncertainty associated with a deep learning–based bias correction method has not previously been quantified for reliable downstream climate impact studies. While methods for capturing the epistemic uncertainty in deep learning frameworks exist, there is currently no consensus on the best method. In this work, we compare three uncertainty quantification (UQ) methods—Deep Ensembles (DEns), Monte Carlo Dropout (MCD), and Flipout—by assessing the reliability of their uncertainty estimates using standard measures such as sharpness and calibration. These UQ methods are applied to an existing deep learning precipitation bias correction model known as UFNet: a coupled U-Net and fully connected neural network. The methods utilized to assess the models’ uncertainties are 1) calibration, which ensures that the expected probabilities of the model align with reality and 2) sharpness, which is a measure of the precision of the model’s probabilistic predictions. Of the three UQ methods evaluated, the DEns and MCD methods demonstrated the best-calibrated performance (expected calibration error of 0.36 and 0.35, respectively), compared to Flipout (0.58). In contrast, Flipout had the sharpest predictions and the highest metric performance in bias correcting precipitation—especially for higher-order moments such as kurtosis with a spatial correlation of 72% compared to 32% and 55% spatial correlation for DEns and MCD, respectively. Of the three UQ methods, MCD was found to be the most suitable method for UQ purposes based on its calibration, sharpness, and computational requirements.

Bayesian methods↗
DOE OSTI2025

Probing the Self-Assembly dynamics of cellulose nanocrystals by X-ray photon correlation spectroscopy

Charge-stabilized colloidal cellulose nanocrystals (CNCs) can self-assemble into higher-ordered chiral nematic structures by varying the volume fraction. The assembly process exhibits distinct dynamics during the isotropic to liquid crystal phase transition, which can be elucidated using X-ray photon correlation spectroscopy (XPCS). Anionic CNCs were dispersed in propylene glycol (PG) and water spanning a range of volume fractions, encompassing several phase transitions. Coupled with traditional characterization techniques, XPCS was conducted to monitor the dynamic evolution of the different phases. Additionally, simulated XPCS results were obtained using colloidal rods and compared with the experimental data, offering additional insights into the dynamic behavior of the system. The results indicate that the particle dynamics of CNCs undergo a stepped decay in three stages during the self-assembly process in PG, coinciding with the observed phases. The phase transitions are associated with a total drop of Brownian diffusion rates by four orders of magnitude, a decrease of more than a thousand times slower than expected in an ideal system of repulsive Brownian rods. Given the similarity in the phase behaviors in CNCs dispersed in PG and in water, we hypothesize that these dynamic behaviors can be extrapolated to other polar solvent environments. Importantly, these findings represent the direct measurement of CNC dynamics using XPCS, underscoring the feasibility of directly assessing the dynamic behavior of other rod-like colloidal suspensions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Three-dimensional higher-order saddle-point-induced flatbands in Co-based kagome metals

The saddle point (Van Hove singularity) exhibits a divergent density of states in two-dimensional systems, leading to fascinating phenomena such as strong correlations and unconventional superconductivity, yet it is seldom observed in three-dimensional (3D) systems. In this work we find two types of 3D higher-order saddle points (HOSPs) in emerging 3D kagome metals YbCo 6⁢ Ge 6 and MgCo 6 ⁢Ge 6 . Both HOSPs exhibit a singularity in their density of states, which is significantly enhanced compared to the ordinary saddle point. The HOSP near the Fermi energy generates a flatband extending a large area in the Brillouin zone, potentially amplifying the correlation effect and fostering electronic instabilities. Two types of HOSPs exhibit distinct robustness upon element substitution and lattice distortions in these kagome compounds. Our work paves the way for engineering exotic band structures, such as saddle points and flatbands, and exploring interesting phenomena in Co-based kagome materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Close substellar-mass companions in stellar wide binaries: discovery and characterization with APOGEE and Gaia DR2

We present a search for close, unresolved companions in a subset of spatially resolved Gaia wide binaries containing main-sequence stars within 200 pc of the Sun, utilizing the APOGEE–Gaia Wide Binary Catalog. A catalogue of 37 wide binaries was created by selecting pairs of stars with nearly identical Gaia positions, parallaxes, and proper motions, and then confirming candidates to be gravitationally bound pairs using APOGEE radial velocities. We identify close, unresolved stellar and substellar candidate companions in these multiple systems using (1) the Gaia binary main sequence and (2) observed periodic radial velocity variations in APOGEE measurements due to the influence of a close substellar-mass companion. The studied wide binary pairs reveal a total of four stellar-mass close companions in four different wide binaries, and four substellar-mass close companion candidates in two wide binaries. The latter are therefore quadruple systems, with one substellar-mass companion orbiting each wide binary component in an S-type orbit. Taken at face value, these candidate systems represent an enhancement of an order of magnitude over the expected occurrence rate of ~2 percent of stars having substellar companions >2 M Jup within ~100-d orbits; we discuss implications and possible explanations for this result. Finally, we compare chemical differences between the components of the wide binaries and the components of the candidate higher-order systems and find that any chemical influence or correlation due to the presence of close companions to wide binary stars is not discernible.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Dynamics of non-Gaussian fluctuations in model A

Motivated by the experimental search for the QCD critical point, we perform simulations of a stochastic field theory with purely relaxational dynamics (model A). We verify the expected dynamic scaling of correlation functions. Using a finite size scaling analysis, we obtain the dynamic critical exponent z = 2.026(56). We investigate time dependent correlation functions of higher moments M n (t) of the order parameter M(t) for n = 1, 2, 3, 4. We obtain dynamic scaling with the same critical exponent z for all n, but the relaxation constant depends on n. We also study the relaxation of M n (t) after a quench, where the simulation is initialized in the high temperature phase, and the dynamics is studied at the critical temperature T c . Finally, we find that the evolution does not follow simple scaling with the dynamic exponent z, and that it involves an early time rise followed by late stage relaxation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

An effective field theory for non-maximal quantum chaos

In non-maximally quantum chaotic systems, the exponential behavior of out-of-time-ordered correlators (OTOCs) results from summing over exchanges of an infinite tower of higher “spin” operators. We construct an effective field theory (EFT) to capture these exchanges in (0 + 1) dimensions. The EFT generalizes the one for maximally chaotic systems, and reduces to it in the limit of maximal chaos. The theory predicts the general structure of OTOCs both at leading order in the 1/N expansion (N is the number of degrees of freedom), and after resuming over an infinite number of higher order 1/N corrections. These general results agree with those previously explicitly obtained in specific models. We also show that the general structure of the EFT can be extracted from the large q SYK model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Electrochemical Modeling of Iodide Oxidation in Metal-Halide Molten Salts

The oxidation of iodide in NaI-AlBr 3 , NaI-AlCl 3 , and NaI-GaCl 3 molten salts was analyzed using simulation software to extract relevant kinetic parameters. The experimental oxidation potentials were ordered AlCl 3 < AlBr 3 < GaCl 3 , with higher oxidation potentials correlating with softer Lewis acidity of the metal halide. An iodide oxidation and metal halide speciation model was developed and simulated to fit the electrochemical response, enabling determination of electrochemical charge transfer parameters and chemical equilibrium constants. NaI-AlBr 3 displayed the fastest electron transfer rates yet showed the lowest current densities. All salts revealed smaller than expected current densities, explained by equilibrium between various species, where some are not electrochemically active at the studied potentials. These equilibrium reactions are due to the various metal halide species, controlling the reactant concentration of iodide and the resultant current. We hypothesize the electrochemically active iodide species, present as a metal halide monomer (MX 3 I − ), is decreased dramatically from the expected concentration, sequestered as a more stable metal halide dimer species (M 2 X 6 I − ) with a higher oxidation potential. Traditional Tafel analysis of the experimental data supports the validity of the simulations. These results increase understanding of iodide oxidation in low-temperature Lewis acidic molten salts and inform task-specific molten salt design.

Lee, Rose Y. (ORCID:0000000226587220)↗