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DOE OSTI2021

Observations of the Bright Star in the Globular Cluster 47 Tucanae (NGC 104)

The Bright Star in the globular cluster 47 Tucanae (NGC 104) is a post-asymptotic giant branch (post-AGB) star of spectral type B8 III. The ultraviolet spectra of late-B stars exhibit myriad absorption features, many due to species unobservable from the ground. The Bright Star thus represents a unique window into the chemistry of 47 Tuc. We have analyzed observations obtained with the Far Ultraviolet Spectroscopic Explorer, the Cosmic Origins Spectrograph aboard the Hubble Space Telescope, and the Magellan Inamori Kyocera Echelle Spectrograph on the Magellan Telescope. By fitting these data with synthetic spectra, we determine various stellar parameters (T {sub eff} = 10,850 ± 250 K, logg=2.20±0.13) and the photospheric abundances of 26 elements, including Ne, P, Cl, Ga, Pd, In, Sn, Hg, and Pb, which have not previously been published for this cluster. Abundances of intermediate-mass elements (Mg through Ga) generally scale with Fe, while the heaviest elements (Pd through Pb) have roughly solar abundances. Its low C/O ratio indicates that the star did not undergo third dredge-up and suggests that its heavy elements were made by a previous generation of stars. If so, this pattern should be present throughout the cluster, not just in this star. Stellar-evolution models suggest that the Bright Star is powered by a He-burning shell, having left the AGB during or immediately after a thermal pulse. Its mass (0.54 ± 0.16M {sub ⊙}) implies that single stars in 47 Tuc lose 0.1–0.2 M {sub ⊙} on the AGB, only slightly less than they lose on the red giant branch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions

Photoelectron spectroscopy (PES) is a standard experimental method for material characterization, but its interpretation can be hampered by its reliance on standard materials. To facilitate the study of unknown systems, theoretical methods are desirable. Here we present a real-time equation-of-motion coupled cluster (RT-EOM-CC) approach for valence PES, extending our core-level development. Here, we demonstrate that RT-EOM-CC yields ionization energies and spectral functions in good agreement with experiment and CI-based methods, even for some more correlated cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Cosmological constraints from density-split clustering in the BOSS CMASS galaxy sample

We present a clustering analysis of the BOSS DR12 CMASS galaxy sample, combining measurements of the galaxy two-point correlation function and density-split clustering down to a scale of $1 \, h^{-1}\, \text{Mpc}$. Our theoretical framework is based on emulators trained on high-fidelity mock galaxy catalogues that forward model the cosmological dependence of the clustering statistics within an extended-ΛCDM framework, including redshift-space and Alcock–Paczynski distortions. Our base-ΛCDM analysis finds ω cdm = 0.1201 ± 0.0022, σ 8 = 0.792 ± 0.034, and n s = 0.970 ± 0.018, corresponding to fσ 8 = 0.462 ± 0.020 at z ≈ 0.525, which is in agreement with Planck 2018 predictions and various clustering studies in the literature. We test single-parameter extensions to base-ΛCDM, varying the running of the spectral index, the dark energy equation of state, and the density of mass-less relic neutrinos, finding no compelling evidence for deviations from the base model. We model the galaxy–halo connection using a halo occupation distribution framework, finding signatures of environment-based assembly bias in the data. We validate our pipeline against mock catalogues that match the clustering and selection properties of CMASS, showing that we can recover unbiased cosmological constraints even with a volume 84 times larger than the one used in this study.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Efficient time-dependent orbital-free density functional theory: Semilocal adiabatic response

Orbital-free density functional theory and its time-dependent extension are efficient ab initio methods for calculating the electronic structure and dynamics of large systems. Through the calculation of the optical spectra of selected clusters, we reach three important conclusions: (1) The quality of the spectra is strongly affected by the quality of the corresponding ground-state electron density; (2) the adiabatic part of the electronic response to external perturbations can be safely evaluated at the semilocal level; and (3) the nonadiabatic, current-dependent part of the time-dependent Pauli potential is key to recover correct spectral envelopes.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Neural Network Solver for Small Quantum Clusters

Machine learning approaches have recently been applied to the study of various problems in physics. Most of these studies are focused on interpreting the data generated by conventional numerical methods or the data on an existing experimental database. An interesting question is whether it is possible to use a machine learning approach, in particular a neural network, for solving the many-body problem. In this paper, we present a neural network solver for the single impurity Anderson model, the paradigm of an interacting quantum problem in small clusters. We demonstrate that the neural-network-based solver provides quantitative accurate results for the spectral function as compared to the exact diagonalization method. This opens the possibility of utilizing the neural network approach as an impurity solver for other many-body numerical approaches, such as the dynamical mean field theory.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Unsupervised Power System Event Detection and Classification Using Unlabeled PMU Data

This paper proposes a novel data-driven power system event detection and classification method based on 5TB of actual PMU measurements collected from the US western interconnect. Firstly, a set of comprehensive power quality rules are proposed to pre-filter the raw data and extract the regions of interest (ROI). Six distinct event categories are defined and corresponding patterns are chosen as references. Meanwhile, detailed characteristics of patterns are summarized to enhance our understanding of the actual events. Then, the time-independent feature vectors are generated by extracting the statistical, temporal, and spectral features from the raw time-series data. Furthermore, an ensemble model is proposed to cluster the events by combining multiple K-means clustering models using a voting strategy. Besides, both system-level and PMU-level clustering models are developed. The accuracy and robustness of the event detection method are further improved through interactive evaluation of the two-level clustering results. This paper summarizes the actual characteristics of each event category and provides a reliable basis for accurate label generation. The experiments demonstrate the effectiveness of the proposed event detection and classification method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Unsupervised Power System Event Detection and Classification Using Unlabeled PMU Data

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

H I Depletion Begins Well Beyond the Virial Radius: A FAST Stacking Study of 36 Galaxy Clusters to 5 × R 200

Abstract We present a stacking study of the neutral atomic hydrogen (H i ) content in and around 36 local galaxy clusters at z < 0.07, using a combination of the FAST All Sky H i survey (FASHI) and the extensive spectroscopic catalog mainly from the Dark Energy Spectroscopic Instrument (DESI). We employ spectral stacking techniques to probe the average H i mass and HI-to-stellar mass ratio ( M HI / M * ) for member galaxies down to stellar masses of M * ∼ 10 9 M ⊙ , spanning a projected cluster-centric distance of up to 5 R 200 . Our analysis reveals a pronounced environmental effect; both M HI and M HI / M * decrease steadily toward the cluster center, dropping by ∼0.5 dex on average from the outskirts to the core. Crucially, we find that M HI / M * of galaxies remain lower than the field galaxies even at the 5 R 200 . This provides direct, statistical evidence for substantial gas stripping and preprocessing in the cluster outskirts, likely occurring in infalling groups and large-scale filaments. By further splitting the sample by g − r color, we show that the H i deficiency persists at fixed galaxy color; even the bluest cluster members exhibit ∼0.5 dex lower M HI / M * than field galaxies of similar color, reflecting environmental effects on the cold gas reservoir prior to full optical transformation. The total H i mass within clusters and their outskirts agrees broadly with predictions from cosmological simulations. Our results underscore the critical role of the extended cluster environment in quenching galaxies by depleting their cold gas reservoirs well before they enter the dense cluster core.

Cheng, Cheng [Chinese Academy of Sciences South Am↗

DOE OSTI2021

RELICS: Properties of z ≥ 5.5 Galaxies Inferred from Spitzer and Hubble Imaging, Including A Candidate z ~ 6.8 Strong [O iii] emitter

We present constraints on the physical properties (including stellar mass, age, and star formation rate) of 207 6 ≲ z ≲ 8 galaxy candidates from the Reionization Lensing Cluster Survey (RELICS) and Spitzer-RELICS surveys. We measure photometry using T-PHOT and perform spectral energy distribution fitting using EA z Y and BAGPIPES. Of the 207 candidates for which we could successfully measure (or place limits on) Spitzer fluxes, 23 were demoted to likely z < 4. Among the high- z candidates, we find intrinsic stellar masses between 1 × 10 6 M ⊙ and 4 × 10 9 M ⊙ , and rest-frame UV absolute magnitudes between -22.6 and -14.5 mag. While our sample is mostly comprised of galaxies, it extends to . Our sample spans ~4 orders of magnitude in stellar mass and star formation rates, and exhibits ages that range from maximally young to maximally old. We highlight 11 z ≥ 6.5 galaxies with detections in Spitzer/IRAC imaging, several of which show evidence for some combination of evolved stellar populations, large contributions of nebular emission lines, and/or dust. Among these is PLCKG287+32-2013, one of the brightest z ~ 7 candidates known (AB mag 24.9 at 1.6 μ m) with a Spitzer 3.6 μ m flux excess suggesting strong [O iii ] + H- β emission (~1000 Å rest-frame equivalent width). We discuss the possible uses and limits of our sample and present a public catalog of Hubble + Spitzer photometry along with physical property estimates for all objects in the sample. Because of their apparent brightnesses, high redshifts, and variety of stellar populations, these objects are excellent targets for follow-up with the James Webb Space Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Seismology in the Cloud: A New Streaming Workflow

Data-intensive research in seismology is experiencing a recent boom, driven in part by large volumes of available data and advances in the growing field of data science. However, there are significant barriers to processing large data volumes, such as long retrieval times from data repositories, complex data management, and limited computational resources. New tools and platforms have reduced the barriers to entry for scientific cluster computing, including the maturation of the commercial cloud as an accessible instrument for research. Here, we build a customized research cluster in the cloud to test a new workflow for large-scale seismic analysis, in which data are processed as a stream (retrieved on-the-fly and acted upon without storing), with data from the Incorporated Research Institutions for Seismology Data Management Center. We use this workflow to deploy a spectral peak detection algorithm over 5.6 TB of compressed continuous seismic data from 2074 stations of the USArray Transportable Array EarthScope network. Using a 50-node cluster in the cloud, we completed the noise survey in 80 hr, with an average data throughput of 1.7 GB per minute. By varying cluster sizes, we find the scaling of our analysis to be sublinear, due to a combination of algorithmic limitations and data center response times. The cloud-based streaming workflow represents an order-of-magnitude increase in acquisition and processing speed compared to a traditional download-store-process workflow, and offers the additional benefits of employing a flexible, accessible, and widely used computing architecture. It is limited, however, due to its reliance on Internet transfer speeds and data center service capacity, and may not work well for repeated analyses or those for which even higher data throughputs are needed. These research applications will require a new class of cloud-native approaches in which both data and analysis are in the cloud.

58 GEOSCIENCES↗

DOE OSTI2020

Affinity propagation clustering of full-field, high-spatial-dimensional measurements for robust output-only modal identification: A proof-of-concept study

Determination of the model order is a challenging problem in system identification, especially in output-only or operational modal identification where some modes are weakly excited. While existing methods such as the stabilization diagram method (spectral information) are effective, they do not scale to high-dimensional data, which is usually needed for high-fidelity characterization of structural dynamics and has been made available in the emerging full-field measurement techniques using optical methods such as photogrammetry and laser vibrometers. In this proof-of-concept study we present a new non-parametric, data-driven approach for robust output-only identification of high-spatial-dimensional modal parameters of basic structures by efficiently processing and interactively exploiting the full-field measurement (i.e., very dense spatial measurement points). Specifically, we first over-estimate the system model once, producing a pool of candidate modes associated with their modal frequencies and full-field, high-spatial-dimensional mode shapes. This is accomplished by a data-driven method termed affinity propagation clustering (APC), where the active clusters, which are the active modes in our formulations, emerge from the "message-passing" procedure and does not require a pre-determination of the cluster number (mode or model order). Next, rather than using the spectral information to distinguish the physical and spurious modes in the stabilization diagram method, we exploit and visualize the spatial, full-field mode shape associated with each candidate mode to do so. We conduct extensive experiments on basic structural models with comparisons to a few existing methods. The results indicate that the new method is computationally efficient for identifying high-spatial-dimensional modal parameters, and robust to identify weak modes by exploiting the full-field measurement. We also discuss its applicability and limitations for structures with complex geometry (shapes).

42 ENGINEERING↗

DOE OSTI2022

Synthesizing Stellar Populations in South Pole Telescope Galaxy Clusters. I. Ages of Quiescent Member Galaxies at 0.3 < $\textit{z}$ < 1.4

Using stellar population synthesis models to infer star formation histories (SFHs), we analyze photometry and spectroscopy of a large sample of quiescent galaxies that are members of Sunyaev–Zel'dovich (SZ)-selected galaxy clusters across a wide range of redshifts. We calculate stellar masses and mass-weighted ages for 837 quiescent cluster members at 0.3 < $\textit{z}$ < 1.4 using rest-frame optical spectra and the Python-based Prospector framework, from 61 clusters in the SPT-GMOS Spectroscopic Survey (0.3 < $\textit{z}$ < 0.9) and three clusters in the SPT Hi-z cluster sample (1.25 < $\textit{z}$ < 1.4). We analyze spectra of subpopulations divided into bins of redshift, stellar mass, cluster mass, and velocity-radius phase-space location, as well as by creating composite spectra of quiescent member galaxies. We find that quiescent galaxies in our data set sample a diversity of SFHs, with a median formation redshift (corresponding to the lookback time from the redshift of observation to when a galaxy forms 50% of its mass, $t_{50}$) of $\textit{z}$ = 2.8 ± 0.5, which is similar to or marginally higher than that of massive quiescent field and cluster galaxy studies. We also report median age–stellar mass relations for the full sample (age of the universe at $t_{50}$ (Gyr) = 2.52 (±0.04)–1.66 (±0.12) log$_{10}(M/10^{11}M_⊙$)) and recover downsizing trends across stellar mass; we find that massive galaxies in our cluster sample form on aggregate ~0.75 Gyr earlier than lower-mass galaxies. We also find marginally steeper age–mass relations at high redshifts, and report a bigger difference in formation redshifts across stellar mass for fixed environment, relative to formation redshifts across environment for fixed stellar mass.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Detection of Cosmological 21 cm Emission with the Canadian Hydrogen Intensity Mapping Experiment

We present a detection of 21 cm emission from large-scale structure (LSS) between redshift 0.78 and 1.43 made with the Canadian Hydrogen Intensity Mapping Experiment. Radio observations acquired over 102 nights are used to construct maps that are foreground filtered and stacked on the angular and spectral locations of luminous red galaxies (LRGs), emission-line galaxies (ELGs), and quasars (QSOs) from the eBOSS clustering catalogs. We find decisive evidence for a detection when stacking on all three tracers of LSS, with the logarithm of the Bayes factor equal to 18.9 (LRG), 10.8 (ELG), and 56.3 (QSO). An alternative frequentist interpretation, based on the likelihood ratio test, yields a detection significance of 7.1σ (LRG), 5.7σ (ELG), and 11.1σ (QSO). These are the first 21 cm intensity mapping measurements made with an interferometer. We constrain the effective clustering amplitude of neutral hydrogen (H I ), defined as ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}\equiv {10}^{3}\,{{\rm{\Omega }}}_{{\rm{H}}\,{\rm\small{I}}}\left({b}_{{\rm{H}}\,{\rm\small{I}}}+\langle \,f{\mu }^{2}\rangle \right)$, where Ω H I is the cosmic abundance of H I , b H I is the linear bias of H I , and $\langle$fμ 2 $\rangle$ = 0.552 encodes the effect of redshift-space distortions at linear order. We find ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}={1.51}_{-0.97}^{+3.60}$ for LRGs (z = 0.84), ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}={6.76}_{-3.79}^{+9.04}$ for ELGs (z = 0.96), and ${{ \mathcal A }}_{{\rm{H}}\,{\rm\small{I}}}={1.68}_{-0.67}^{+1.10}$ for QSOs (z = 1.20), with constraints limited by modeling uncertainties at nonlinear scales. We are also sensitive to bias in the spectroscopic redshifts of each tracer, and we find a nonzero bias Δ v = - 66 ± 20 km s -1 for the QSOs. We split the QSO catalog into three redshift bins and have a decisive detection in each, with the upper bin at z = 1.30 producing the highest-redshift 21 cm intensity mapping measurement thus far.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Photoluminescence, photophysics, and photochemistry of the V B - defect in hexagonal boron nitride

Extensive photochemical and spectroscopic properties of the V B - defect in hexagonal boron nitride are calculated, concluding that the observed photoemission associated with recently observed optically detected magnetic resonance is most likely of (1) 3 E'' → (1) 3 A' 2 origin. Rapid intersystem crossing from the defect's triplet to singlet manifolds explains the observed short excited-state lifetime and very low quantum yield. New experimental results reveal smaller intrinsic spectral bandwidths than previously recognized, interpreted in terms of spectral narrowing and zero-phonon-line shifting induced by the Jahn-Teller effect. Different types of computational methods are applied to map out the complex triplet and singlet defect manifolds, including the doubly ionized formulation of the equation-of-motion coupled-cluster theory that is designed to deal with the open-shell nature of defect states, and mixed quantum-mechanics/molecular-mechanics schemes enabling 5763-atom simulations. Finally, two other energetically feasible spectral assignments from among the singlet and triplet manifolds are considered, but ruled out based on inappropriate photochemical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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 OSTI2020

Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Here we report a theoretical investigation and elucidation of the X-ray absorption spectra of neutral benzene and of the benzene cation. The generation of the cation by multiphoton ultraviolet (UV) ionization and the measurement of the carbon K-edge spectra of both species using a table-top high-harmonic generation source are described in the companion experimental paper. We show that the 1sC → π transition serves as a sensitive signature of the transient cation formation, as it occurs outside of the spectral window of the parent neutral species. Moreover, the presence of the unpaired (spectator) electron in the π-subshell of the cation and the high symmetry of the system result in significant differences relative to neutral benzene in the spectral features associated with the 1sC → π* transitions. High-level calculations using equation-of-motion coupled-cluster theory provide the interpretation of the experimental spectra and insight into the electronic structure of benzene and its cation. The prominent split structure of the 1sC → π* band of the cation is attributed to the interplay between the coupling of the core → π* excitation with the unpaired electron in the π-subshell and the Jahn–Teller distortion. The calculations attribute most of the splitting (~1–1.2 eV) to the spin coupling, which is visible already at the Franck–Condon structure, and we estimate the additional splitting due to structural relaxation to be around ~0.1–0.2 eV. These results suggest that X-ray absorption with increased resolution might be able to disentangle electronic and structural aspects of the Jahn–Teller effect in the benzene cation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Directivity Modes of Earthquake Populations with Unsupervised Learning

We present a novel approach for resolving modes of rupture directivity in large populations of earthquakes. A seismic spectral decomposition technique is used to first produce relative measurements of radiated energy for earthquakes in a spatially compact cluster. The azimuthal distribution of energy for each earthquake is then assumed to result from one of several distinct modes of rupture propagation. Rather than fitting a kinematic rupture model to determine the most likely mode of rupture propagation, we instead treat the modes as latent variables and learn them with a Gaussian mixture model. The mixture model simultaneously determines the number of events that best identify with each mode. The technique is demonstrated on four datasets in California, each with compact clusters of several thousand earthquakes with comparable slip mechanisms. We show that the datasets naturally decompose into distinct rupture propagation modes that correspond to different rupture directions, and the fault plane is unambiguously identified for all cases. We find that these small earthquakes exhibit unilateral ruptures 63–73% of the time on average. Here, the results provide important observational constraints on the physics of earthquakes and faults.

58 GEOSCIENCES↗