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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Disentangling multiple gas kinematic drivers in the Perseus galaxy cluster

Galaxy clusters, the Universe’s largest halo structures, are filled with an X-ray-emitting gas with a temperature between 10 million and 100 million degrees. Their evolution is shaped by energetic processes such as feedback from supermassive black holes (SMBHs) and mergers with other cosmic structures. The imprints of these processes on gas kinematics remain largely unknown, restricting our understanding of energy conversion within clusters4. High-resolution spectral mapping with the X-Ray Imaging and Spectroscopy Mission (XRISM) observatory offers a way forward. Here we present XRISM kinematic measurements of the Perseus cluster, radially covering the extent of its cool core. We find direct evidence for at least two dominant drivers of gas motions operating on distinct physical scales: a small-scale driver in the inner approximately 60 kpc, probably associated with the SMBH feedback; and a large-scale driver in the outer core, powered by mergers. This finding suggests that, during the active phase, SMBH feedback drives gas motions, which, if fully dissipated into heat, could have a substantial role in offsetting radiative cooling losses in the Perseus core. Furthermore, our study underscores the necessity of kinematic mapping observations of extended sources to robustly characterize the velocity fields and their role in the evolution of massive halos. It further offers a kinematic diagnostic for SMBH feedback models.

Astronomy and AstroPhysics↗
DOE OSTI2023

Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling

Here a relativistic coupled-cluster study of the low-lying electronic states in the radium monohydroxide molecule (RaOH), a radioactive polyatomic molecule of interest to laser cooling and to the search of new physics beyond the Standard Model, is reported. The level positions of the A 2 Π 1/2 and C 2 Σ states have been computed with an accuracy of around 200 cm –1 to facilitate spectroscopic observation of RaOH using laser induced fluorescence spectroscopy, thereby exploiting the systematic convergence of electron-correlation and basis-set effects in relativistic coupled-cluster calculations. The energy level for the B 2 Δ 3/2 state has also been calculated accurately to conclude that the B 2 Δ 3/2 state lies above the A 2 Π 1/2 state. This confirms X 2 Σ ↔ A 2 Π 1/2 as a promising optical cycling transition for laser cooling RaOH.

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

eROSITA study of the globular cluster 47 Tucanae

Here, we present the results of the analysis of five observations of the globular clutser 47 Tucanae (47 Tuc) with the extended Roentgen Survey with an Imaging Telescope Array (eROSITA) on board the Spektrum-Roentgen-Gamma (Spektr-RG, SRG). We study the X-ray population in the field of one of the most massive globular clusters in our Milky Way. We focused on the classification of point-like sources in the field of 47 Tuc. The unresolved dense core of 47 Tuc (1.7 radius) and also sources that show extended emission are excluded from this study. We applied different methods of X-ray spectral and timing analysis together with multi-wavelength studies to classify the X-rays sources in the field of 47 Tuc. We detected 888 point-like sources in the energy range of 0.2–5.0 keV. We identified 126 background active galactic nuclei and 25 foreground stars. One of the foreground stars is classified as a variable M dwarf. We also classified 14 X-ray sources as members of 47 Tuc, including one symbiotic star, two quiescent low-mass X-ray binaries, and four cataclysmic variables. There are also five X-ray sources that can either be a cataclysmic variable or a contact binary, and also one X-ray source can be an active binary (type RS CVn). We identified one X-ray binary that belongs to the Small Magellanic Cloud. Moreover, we calculated the X-ray luminosity function of 47 Tuc. No significant population that seems to belong to the globular cluster is observed in the energy range of 0.5–2.0 keV using eROSITA observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

APOGEE-2S Mg–Al anti-correlation of the metal-poor globular cluster NGC 2298

We present detailed elemental abundances and radial velocities of stars in the metal-poor globular cluster (GC) NGC 2298, based on near-infrared high-resolution ($R$ ~ 22 500) spectra of 12 members obtained during the second phase of the Apache Point Observatory Galactic Evolution Experiment (APOGEE-2) at Las Campanas Observatory as part of the seventeenth Data Release (DR 17) of the Sloan Digital Sky Survey IV (SDSS-IV). We employed the Brussels Automatic Code for Characterizing High accuracy Spectra (BACCHUS) software to investigate abundances for a variety of species including α elements (Mg, Si, and Ca), the odd-Z element Al, and iron-peak elements (Fe and Ni) located in the innermost regions of NGC 2298. We find a mean and median metallicity [Fe/H] = -1.76 and -1.75, respectively, with a star-to-star spread of 0.14 dex, which is compatible with the internal measurement errors. Thus, we find no evidence for an intrinsic [Fe/H] abundance spread in NGC 2298. The typical $α$-element enrichment in NGC 2298 is overabundant relative to the Sun, and it follows the trend of other metal-poor GCs. We confirm the existence of an Al-enhanced population in this cluster, which is clearly anti-correlated with Mg, indicating the prevalence of the multiple-population phenomenon in NGC 2298.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A coupled cluster framework for electrons and phonons

Here, we describe a coupled cluster framework for coupled systems of electrons and harmonic phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory. Benchmarks on the Hubbard–Holstein model allow us to assess the strengths and weaknesses of different coupled cluster approximations, which generally perform well for weak to moderate coupling. Finally, we report progress toward an implementation for ab initio calculations on solids and present some preliminary results on finite-size models of diamond with a linear electron–phonon coupling. We also report the implementation of electron–phonon coupling matrix elements from crystalline Gaussian type orbitals within the PySCF program package.

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

Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties

The paper reports a formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation of first-order properties. Here, the new development extends the applicability of relativistic coupled cluster methods for heavy-element chemistry and spectroscopy. Benchmark calculations of first-order properties including dipole moments and electric-field gradients using the corresponding exact two-component property integrals are presented for heavy-element containing molecules to demonstrate the usefulness of the present analytic scheme.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

We present here a massively parallel implementation of the recently developed CPS(D-3) excitation energy model that is based on cluster perturbation theory. The new algorithm extends the one developed in Baudin et al. [J. Chem. Phys., 150, 134110 (2019)] to leverage multiple nodes and utilize graphical processing units for the acceleration of heavy tensor contractions. Furthermore, we show that the extended algorithm scales efficiently with increasing amounts of computational resources and that the developed code enables CPS(D-3) excitation energy calculations on large molecular systems with a low time-to-solution. More specifically, calculations on systems with over 100 atoms and 1000 basis functions are possible in a few hours of wall clock time. This establishes CPS(D-3) excitation energies as a computationally efficient alternative to those obtained from the coupled-cluster singles and doubles model.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Toward the “platinum standard” of quantum chemistry on quantum computers: Perturbative quadruple corrections in unitary coupled cluster theory

We propose a non-iterative, post-hoc correction to the unitary coupled cluster theory with the single, double, and triple excitations (UCCSDT) Ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two ways to derive this correction, henceforth referred to as [Q-6], which leads to an improvement in the correlation energy shown to be truncated to sixth-order in many-body perturbation theory. Furthermore, a comparison between the UCC-based [Q-6] correction proposed in this work and analogous, “platinum standard” quadruple corrections proposed in conventional coupled cluster theory recognizes that [Q-6] is distinct from prior corrections since it is constructed entirely from internally connected components. Although trotterized (t) and full operator variants of UCCSDT exhibit errors in scans of small molecule potential energy surfaces that routinely exceed 1.6 mH, we find that t/UCCSDT[Q-6] is, nevertheless, able to achieve chemical accuracy as measured by the mean unsigned error.

Correlation energy↗
DOE OSTI2020

Coupled Cluster Green's function formulations based on the effective Hamiltonians

In this work, we demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the context of Green’s function coupled cluster (GFCC) formalism to calculate spectral functions of molecular systems. This combined approach (DUCC-GFCC) provides a significant reduction of numerical effort and good agreement with the corresponding all-orbital GFCC methods in energy windows that are consistent with the choice of active space. These features are demonstrated on the example of two benchmark systems: H 2 O and N 2 , where DUCC-GFCC calculations were performed for active spaces of various sizes.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Ordering-mediated local nano-clustering results in unusually large Hall-Petch strengthening coefficients in high entropy alloys

This paper reports a dramatic increase in the grain boundary strengthening or Hall-Petch coefficient, K, by systematically investigating the effect of Al addition on tensile yield strength in CoFeNi and CoCrFeNi high entropy alloys (HEAs) or complex concentrated alloys (CCAs). Additionally, detailed atom probe tomography (APT) revealed a high number density of Ni-Al rich nano-clusters in the Al 0.3 CoFeNi and Al 0.3 CoCrFeNi HEAs/CCAs, which can be rationalized based on the strong chemical ordering tendency between these elements. Consequently, the huge increase in K value can be attributed to the additional stress required for overcoming coherency strain fields arising from these nano-clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond Limber: efficient computation of angular power spectra for galaxy clustering and weak lensing

Angular two-point statistics of large-scale structure observables are important cosmological probes. To reach the high accuracy required by the statistical precision of future surveys, some of these statistics may need to be computed without the commonly employed Limber approximation; the exact computation however requires integration over Bessel functions, and a brute-force evaluation is slow to converge. Here, we present a new method based on our generalized FFTLog algorithm for the efficient computation of angular power spectra beyond the Limber approximation. The new method significantly simplifies the calculation and improves the numerical speed and stability. It is easily extended to handle integrals involving derivatives of Bessel functions, making it equally applicable to numerically more challenging cases such as contributions from redshift-space distortions and Doppler effects. We implement our method for galaxy clustering and galaxy-galaxy lensing power spectra. We find that using the Limber approximation for galaxy clustering in future analyses like LSST Year 1 and DES Year 6 may cause significant biases in cosmological parameters, indicating that going beyond the Limber approximation is necessary for these analyses.

weak gravitational lensing↗
DOE OSTI2024

The clustering of Lyman Alpha Emitting galaxies at 𝗓=2–3

Here, we measure the clustering of Lyman Alpha Emitting galaxies (LAEs) selected from the One-hundred-square-degree DECam Imaging in Narrowbands (ODIN) survey, with spectroscopic follow-up from Dark Energy Spectroscopic Instrument (DESI). We use DESI spectroscopy to optimize our selection and to constrain the interloper fraction and redshift distribution of our narrow-band selected sources. We select samples of 4000 LAEs at z = 2.45 and 3.1 in 9 sq. deg. centered on the COSMOS field with median Lyα fluxes of ≈ 10 -16 erg s -1 cm -2 . Covariances and cosmological inferences are obtained from a series of mock catalogs built upon high-resolution N-body simulations that match the footprint, number density, redshift distribution and observed clustering of the sample. We find that both samples have a correlation length of r 0 = 3.0 ± 0.2 h -1 Mpc. Within our fiducial cosmology these correspond to 3D number densities of ≈ 10 -3 h 3 Mpc -3 and, from our mock catalogs, biases of 1.7 and 2.0 at z= 2.45 and 3.1, respectively. We discuss the implications of these measurements for the use of LAEs as large-scale structure tracers for high-redshift cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Production of alternate realizations of DESI fiber assignment for unbiased clustering measurement in data and simulations

A critical requirement of spectroscopic large scale structure analyses is correcting for selection of which galaxies to observe from an isotropic target list. This selection is often limited by the hardware used to perform the survey which will impose angular constraints of simultaneously observable targets, requiring multiple passes to observe all of them. In SDSS this manifested solely as the collision of physical fibers and plugs placed in plates. In DESI, there is the additional constraint of the robotic positioner which controls each fiber being limited to a finite patrol radius. A number of approximate methods have previously been proposed to correct the galaxy clustering statistics for these effects, but these generally fail on small scales. To accurately correct the clustering we need to upweight pairs of galaxies based on the inverse probability that those pairs would be observed (Bianchi & Percival 2017). This paper details an implementation of that method to correct the Dark Energy Spectroscopic Instrument (DESI) survey for incompleteness. To calculate the required probabilities, we need a set of alternate realizations of DESI where we vary the relative priority of otherwise identical targets. These realizations take the form of alternate Merged Target Ledgers (AMTL), the files that link DESI observations and targets. We present the method used to generate these alternate realizations and how they are tracked forward in time using the real observational record and hardware status, propagating the survey as though the alternate orderings had been adopted. We detail the first applications of this method to the DESI One-Percent Survey (SV3) and the DESI year 1 data. We include evaluations of the pipeline outputs, estimation of survey completeness from this and other methods, and validation of the method using mock galaxy catalogs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Characterization of DESI fiber assignment incompleteness effect on 2-point clustering and mitigation methods for DR1 analysis

We present an in-depth analysis of the fiber assignment incompleteness in the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1). This incompleteness is caused by the restricted mobility of the robotic fiber positioner in the DESI focal plane, which limits the number of galaxies that can be observed at the same time, especially at small angular separations. As a result, the observed clustering amplitude is suppressed in a scale-dependent manner, which, if not addressed, can severely impact the inference of cosmological parameters. We discuss the methods adopted for simulating fiber assignment on mocks and data. In particular, we introduce the fast fiber assignment (FFA) emulator, which was employed to obtain the power spectrum covariance adopted for the DR1 full-shape analysis. We present the mitigation techniques, organised in two classes: measurement stage and model stage. We then use high fidelity mocks as a reference to quantify both the accuracy of the FFA emulator and the effectiveness of the different measurement-stage mitigation techniques. This complements the studies conducted in a parallel paper for the model-stage techniques, namely the θ-cut approach. We find that pairwise inverse probability (PIP) weights with angular upweighting recover the “true” clustering in all the cases considered, in both Fourier and configuration space. Notably, we present the first ever power spectrum measurement with PIP weights from real data.

cosmological simulations↗
DOE OSTI2026

Frequentist cosmological constraints from full-shape clustering measurements in DESI DR1

We present a frequentist analysis of clustering measurements from Data Release 1 of the Dark Energy Spectroscopic Instrument (DESI) using the standard profile likelihood method. While Bayesian inferences for effective field theory models of galaxy clustering can be highly sensitive to prior choices for extended cosmological models, frequentist inferences are not susceptible to such effects. We compare frequentist and Bayesian constraints for the parameter set {σ 8 , H 0 , Ω m , w 0 , w a } using the full-shape power spectrum multipoles, post-reconstruction baryon acoustic oscillation (BAO) measurements, and external datasets from the CMB and type Ia supernovae measurements. The frequentist confidence intervals are significantly shifted relative to the Bayesian credible intervals for the w 0 w a CDM model, unless supernovae data are included. When DESI full-shape and BAO data are fit jointly, we obtain the following 1σ frequentist confidence intervals for ΛCDM (w 0 w a CDM): σ 8 = 0.863 +0.048 -0.040 , H 0 = 68.96 +0.81 -0.80 km s -1 Mpc -1 , Ω m = 0.3034 ± 0.0110 (σ 8 = 0.782 +0.060 -0.036 , H 0 = 63.7 +4.2 -2.0 km s -1 Mpc -1 , Ω m = 0.378 +0.024 -0.047 , w 0 = -0.16 +0.10 -0.50 , w a = -3.0 +1.7 ), corresponding to 0.8σ, 0.3σ, 0.7σ (2.1σ, 4.1σ, 6.5σ, 6.3σ, 6.6σ) shifts between the maximum likelihood estimate and the Bayesian posterior mean for ΛCDM (w 0 w a CDM) respectively.

Bayesian reasoning↗
DOE OSTI2024

Integrating subsystem embedding subalgebras and coupled cluster Green’s function: a theoretical foundation for quantum embedding in excitation manifold

Here, in this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC) formalism. This integration focuses primarily on delineating the characteristics of the sub-system and the corresponding segments of the Green's function, defined explicitly by active orbitals. Crucially, our work involves the adaptation of the SES-CC paradigm, addressing the left eigenvalue problem through a distinct form of Hamiltonian similarity transformation. This advancement not only facilitates a comprehensive representation of the interaction between the embedded sub-system and its surrounding environment but also paves the way for the quantum mechanical description of multiple embedded domains, particularly by employing the emergent quantum flow algorithms. Our theoretical underpinnings further set the stage for a generalization to multiple embedded sub-systems. This expansion holds significant promise for the exploration and application of non-equilibrium quantum systems, enhancing the understanding of system–environment interactions. In doing so, the research underscores the potential of SES-CC embedding within the realm of quantum computations and multi-scale simulations, promising a good balance between accuracy and computational efficiency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Unsupervised Segmentation and Clustering Workflow for Efficient Processing of 4D-STEM and 5D-STEM Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as data dimensionality and sampling density increase, particularly for in situ scanning diffraction experiments (5D-STEM), robust segmentation of structurally consistent behavior across sequential measurements becomes essential for efficient and physically meaningful analysis. Here, we introduce a clustering framework that identifies crystallographically distinct domains from 4D-STEM datasets. By using local diffraction-pattern similarity as a metric, the method extracts closed contours delineating spatially contiguous regions. This approach produces cluster-averaged diffraction patterns that improve signal quality while reducing data volume by orders of magnitude, enabling rapid and accurate orientation, phase, and strain mapping. We demonstrate the applicability of this approach to in situ liquid-cell 4D-STEM data of gold nanoparticle growth. Our method provides a scalable and generalizable route for spatially coherent segmentation, data compression, and quantitative structure–strain mapping across diverse 4D-STEM modalities. The full analysis code and example workflows are publicly available to support reproducibility and reuse.

4D-STEM↗
DOE OSTI2021

The Atacama Cosmology Telescope: SZ-based masses and dust emission from IR-selected cluster candidates in the SHELA survey

Here we examine the stacked thermal Sunyaev–Zel’dovich (SZ) signals for a sample of galaxy group and cluster candidates from the 24 deg 2 infrared Spitzer-HETDEX Exploratory Large Area (SHELA) survey. We identify the objects in combination with optical data using the redMaPPer algorithm, and divide them into three richness bins (λ in 10–20, 20–30, and 30–76 with average photometric redshifts of 0.80, 0.73, and 0.70, respectively). All richness bins show evidence for dust emission, which we fit using stacked profiles from Herschel Stripe 82 data. We fit for synchrotron emission using stacked profiles created by binning source fluxes from NRAO VLA Sky Survey data. We can confidently detect the SZ decrement only in the highest richness bin, finding M SZ,500 = $8.7^{+1.7}_{-1.3} \times 10^{13}\, \mathrm{ M}_\odot$. Neglecting the correction for dust and synchrotron depresses the inferred mass by 26 percent, indicating a partial fill-in of the SZ decrement from dust and synchrotron emission. We compare our corrected SZ masses to two redMaPPer mass–richness scaling relations and find that the SZ mass is lower than predicted by the richness. For the lower richness bins, mass bias factors as low as 1 – b = 0.6 are not enough to bring the mass limits into agreement. We discuss possible explanations for this discrepancy. The SHELA richnesses may differ from previous richness measurements due to the inclusion of infrared data in redMaPPer. To connect the SZ signal to the mass, we use a universal gas pressure profile that is calibrated to massive clusters at low redshift. It may not be applicable to our lower mass, higher redshift sample.

79 ASTRONOMY AND ASTROPHYSICS↗