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DOE OSTI2024

The Aemulus Project. VI. Emulation of Beyond-standard Galaxy Clustering Statistics to Improve Cosmological Constraints

Abstract There is untapped cosmological information in galaxy redshift surveys in the nonlinear regime. In this work, we use the Aemulus suite of cosmological N -body simulations to construct Gaussian process emulators of galaxy clustering statistics at small scales (0.1–50 h −1 Mpc) in order to constrain cosmological and galaxy bias parameters. In addition to standard statistics—the projected correlation function w p ( r p ), the redshift-space monopole of the correlation function ξ 0 ( s ), and the quadrupole ξ 2 ( s )—we emulate statistics that include information about the local environment, namely the underdensity probability function P U ( s ) and the density-marked correlation function M ( s ). This extends the model of Aemulus III for redshift-space distortions by including new statistics sensitive to galaxy assembly bias. In recovery tests, we find that the beyond-standard statistics significantly increase the constraining power on cosmological parameters of interest: including P U ( s ) and M ( s ) improves the precision of our constraints on Ω m by 27%, σ 8 by 19%, and the growth of structure parameter, f σ 8 , by 12% compared to standard statistics. We additionally find that scales below ∼6 h −1 Mpc contain as much information as larger scales. The density-sensitive statistics also contribute to constraining halo occupation distribution parameters and a flexible environment-dependent assembly bias model, which is important for extracting the small-scale cosmological information as well as understanding the galaxy–halo connection. This analysis demonstrates the potential of emulating beyond-standard clustering statistics at small scales to constrain the growth of structure as a test of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Characterizing the Gamma-Ray Emission Properties of the Globular Cluster M5 with the Fermi-LAT

Abstract We analyzed the globular cluster M5 (NGC 5904) using 15 yr of gamma-ray data from the Fermi Large Area Telescope (LAT). Using rotation ephemerides generated from Arecibo and FAST radio telescope observations, we searched for gamma-ray pulsations from the seven millisecond pulsars (MSPs) identified in M5. We detected no significant pulsations from any of the individual pulsars. In addition, we searched for possible variations of the gamma-ray emission as a function of orbital phase for all six MSPs in binary systems, but we did not detect any significant modulations. The gamma-ray emission from the direction of M5 is well described by an exponentially cutoff power-law spectral model, although other models cannot be excluded. The phase-averaged emission is consistent with being steady on a timescale of a few months. We estimate the number of MSPs in M5 to be between 1 and 10, using the gamma-ray conversion efficiencies for well-characterized gamma-ray MSPs in the Third Fermi-LAT Catalog of Gamma-ray Pulsars, suggesting that the sample of known MSPs in M5 is (nearly) complete, even if it is not currently possible to rule out a diffuse component of the observed gamma rays from the cluster.

Astronomy & Astrophysics↗

DOE OSTI2025

DESI Emission-line Galaxies: Clustering Dependence on Stellar Mass and [O II] Luminosity

We measure the projected two-point correlation functions of emission-line galaxies (ELGs) from the Dark Energy Spectroscopic Instrument One-Percent Survey and model their dependence on stellar mass and [O II] luminosity. We select ∼180,000 ELGs with redshifts of 0.8 < z < 1.6, and define 27 samples according to cuts in redshift and both galaxy properties. Following a framework that describes the conditional [O II] luminosity–stellar mass distribution as a function of halo mass, we simultaneously model the clustering measurements of all samples at fixed redshift. Based on the modeling result, most ELGs in our samples are classified as central galaxies, residing in halos of a narrow mass range with a typical median of ∼10 12.2−12.4 h −1 M ⊙ . We observe a weak dependence of clustering amplitude on stellar mass, which is reflected in the model constraints and is likely a consequence of the 0.5 dex measurement uncertainty in the stellar mass estimates. The model shows a trend between galaxy bias and [O II] luminosity at high redshift (1.2 < z < 1.6) that is otherwise absent at lower redshifts.

Cosmology↗

DOE OSTI2026

Statistical imprints of wave-like dark matter on multiply-imaged galaxies in strong cluster lenses from JWST

Wave-like dark matter ($ψ$DM) is an elusive dark matter (DM) candidate. The model, often also called fuzzy or ultralight DM, proposes that DM is an extremely light ($m\sim10^{-22}$ eV) boson and thereby has a kpc-scale de Broglie wavelength. Hence, interference of DM gives rise to sub-galactic density fluctuations that can be studied with strong gravitational lensing. In this paper, we use the residual power spectrum, $\mathrm{P}_δ(k)$, as a probe of $ψ$DM, which quantifies deviations from smooth lensing predictions, measured from multiply-imaged galaxies in strong cluster lenses. The key idea is that imprinted in these deviations are lensing distortions from DM substructure, which can be harnessed statistically to distinguish among DM theories. We simulate JWST-quality mock observations of strong gravitational lensing in galaxy clusters, modeling line-of-sight DM substructure within $ψ$DM and the standard cold dark matter (CDM) paradigms. Using mock deep observations ($\sim$ 20 hours), we find that $\mathrm{P}_δ(k)$ is sensitive to both $ψ$DM particle mass and fluctuation amplitude, and can distinguish $ψ$DM fluctuations from CDM subhalos. We demonstrate that $\mathrm{P}_δ(k)$ can be measured directly from data by modeling the smooth lensing with a local Curved Arc Basis formalism. With realistic modeling systematics, we find a statistically significant separation between $ψ$DM and CDM across $1 \lesssim k \lesssim 11\,\mathrm{kpc}^{-1}$ -- offering an independent probe of the wave-like nature of DM complementary to existing constraints.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗

DOE OSTI2025

A Hands-On Curriculum for Training in HPC Cluster Deployment and Management

This paper presents the design, methodology, and outcomes of the High-Performance Computing Technologies (HPCT) course, a hands-on training program focused on the system-side of HPC cluster deployment and administration. Delivered as part of the Master in High Performance Computing (MHPC) program, the course introduces students to key concepts in cluster configuration, including networking, software stack provisioning, job scheduling, and monitoring. Initially taught in person, the course was transitioned to an online format during the COVID-19 pandemic. This shift led to the development of openly available instructional material and a flipped-classroom approach that continues to support both in-person and hybrid delivery. All course materials are publicly available at www.hpc.temple.edu/mhpc/hpc-technology/index.html. By documenting the structure, infrastructure, and evolution of HPCT, this paper offers a model for accessible HPC system training that supports workforce development in computational science.

Posada Correa, Fernando [ORNL] (ORCID:000000022565↗

DOE OSTI2022

Technical Report of the International Symposium on Clusters and Nanomaterials

This report provides the outcome of the International Symposium on Clusters and Nanomaterials (ISCAN2019) held at the historic Jefferson hotel in Richmond, Virginia from November 3rd to 7th, 2019. This quadrennial symposium, founded in 1982, was hosted by Virginia Commonwealth University (VCU) and supported by VCU, the Office of Basic Energy Sciences of the Department of Energy, and Army Research Office. The ACS Energy Letters provided for three poster awards. ISCAN2019 focused on the roles that clusters and nanomaterials play in addressing the outstanding challenges and opportunities in clean and sustainable energy and medicine, two of the most important problems facing science and society.

Puru, Jena↗

DOE OSTI2026

Dark Energy Survey Year 6 Results: Weak Lensing and Galaxy Clustering Cosmological Analysis Framework

We present the methodology for the weak lensing and galaxy clustering analyses of the Dark Energy Survey (DES) Year 6 data set. In this work, we design and validate the analysis pipeline for the cosmic shear, galaxy clustering plus galaxy$-$galaxy lensing ($2 \times 2$pt), and the joint analysis in the $3 \times 2$pt. Our framework accounts for key theoretical uncertainties, such as baryonic feedback and galaxy bias, incorporating both linear and non-linear models. We apply scale cuts in regimes where theoretical modeling becomes unreliable. The robustness of the pipeline is validated using mock data and simulations, confirming unbiased cosmological constraints and highlighting the importance of posterior projection effects in the validation process. As a result, we deliver robust and validated analysis pipelines for cosmic shear, $2 \times 2$pt, and $3 \times 2$pt in $Λ$CDM and $w$CDM scenarios, including a well-defined set of scales suitable for real data analysis, a robust prescription for theoretical systematics, and the theoretical covariance of the signal. This comprehensive methodology also lays the groundwork for future galaxy surveys such as the Vera C. Rubin Observatory Legacy Survey of Space and Time.

Sanchez-Cid, D. [Zurich U.; Madrid, CIEMAT; Madrid↗

DOE OSTI2026

DESI Data Release 2 ELGs: Property-dependent subsamples, imaging systematics, and clustering

Using emission-line galaxies (ELGs) from the Dark Energy Spectroscopic Instrument (DESI) Data Release 2, we evaluate a property-dependent correction to imaging systematics. We derive systematic weights following the same linear regression method used for other DESI tracers, but do so separately on ELG subsamples to provide a physically-informed alternative to the fiducial, neural-network-based approach. In doing so, we show that the deeper imaging in the Dark Energy Survey (DES) footprint leads to a higher overall number density but a lack of targets with extreme $g-r$ and $r-z$ colors. ELGs in the DES region also show a distinct redshift distribution when subsampled by position in the $g-r$ vs. $r-z$ plane. To address these effects, we implement a separate treatment of the DES footprint within the DESI catalog production pipeline, which is generally well-motivated and, in some cases, imperative for accurate clustering measurements. With DES treated separately, we find that property-dependent systematic weights further mitigate spurious clustering signal in $\sim$10% of subsamples, while the fiducial scheme remains optimal for the full sample.

Hagen, T. [Utah U.]↗

DOE OSTI2026

The 3D clustering of Lyman Alpha Emitters measured with DESI

We present a clustering analysis of Lyman-$α$ emitters (LAEs) using spectroscopic observations from the Dark Energy Spectroscopic Instrument (DESI) of candidates selected from the Blanco/DECam Intermediate-Band Imaging Survey (IBIS). We measure the two-point correlation function and the power spectrum, including cross-correlations with DESI quasars. Using both analytical and halo occupation distribution (HOD) simulation-based modeling, we find a linear bias of $b \sim 2.31$--$2.62$ for LAEs over the redshift range $2.26 < z < 3.41$. The analytical modeling also provides constraints on the strength of radiative transfer effects, while the HOD analysis characterizes the LAE-halo connection across multiple models. Finally, we quantify the magnitude of non-perturbative clustering effects such as Fingers of God in the LAE population, providing essential input for the accurate modeling of LAE-based cosmological analyses in forthcoming high-redshift surveys such as DESI-II.

Ebina, H. [UC, Berkeley; LBL, Berkeley] (ORCID:000↗

DOE OSTI2023

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is reported. To demonstrate its applicability, we present calculations of equilibrium structures and harmonic vibrational frequencies for the electronic ground and excited states of the radium mono-amide molecule (RaNH 2 ) and the radium mono-methoxide molecule (RaOCH 3 ). Spin–orbit coupling is shown to quench Jahn–Teller effects in the first excited state of RaOCH 3 , resulting in a C 3v equilibrium structure. Furthermore, the calculations also show that the radium atoms in these molecules serve as efficient optical cycling centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. Furthermore, we also consider various solvers to identify solutions of the GUCC equations. We use N 2 , H 2 O, and C 2 H 4 , and benchmark systems to illustrate the performance of the combined framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations

This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.

Cluster dynamics↗

DOE OSTI2021

Influence of Al location on formation of silver clusters in mordenite

Formation of zeolite supported Ag 0 clusters depends on a combination of thermodynamically stable atomic configurations, charge balance considerations, and mobility of species on the surface and within pores. Periodic density functional theory (DFT) calculations were performed to evaluate how the location of Al in the mordenite (MOR) framework and humidity control Ag 0 nanocluster formation. Four Al framework sites were studied (T1-T4) and the Al positions in the framework were identified by the shifts in the differential Al…Al pair distribution function (PDF). Furthermore, structural information about the Ag 0 nanoclusters, such as dangling bonds, can be identified by Ag…Ag PDF data. For Ag 0 formation in vacuum MOR structures with a Si:Al ratio of 5:1 with Al in the T1 position resulted in the most framework flexibility and the lowest Ag 0 nanocluster charge, indicating the best result for formation of charge neutral nanoclusters. When water is present, Al in the T3 and T4 positions results in the formation of the smallest average Ag 0 nanoclusters plus greater expansion of the O-T-O bond angle than in vacuum, indicating easier diffusion of the Ag 0 nanoclusters to the surface. Here, the presence of Al in 4-membered rings and in pairs indicates favorable MOR structures for formation of single Ag atoms, despite the existence of synthesis challenges. Therefore, Al in the T2 position is the least favorable for Ag 0 nanocluster formation in both vacuum and in the presence of water. Al in the T1, T3, and T4 positions provides beneficial effects through framework flexibility and changes in nanocluster size or charge that can be leveraged for design of zeolites for formation of metallic nanoclusters.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules

A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field integrals (the X2CAMF scheme) is reported. Furthermore, the present CD-based implementation of X2CAMF-CC and EOM-CC methods employs atomic-orbital-based algorithms to avoid the construction of two-electron integrals and intermediates involving three and four virtual indices. The CD-based implementation extends the applicability of X2CAMF-CC and EOMCC methods to medium-sized molecules with the correlation of around 1000 spinors. Benchmark calculations for uranium-containing small molecules have been performed to assess the dependence of CC results with respect to the Cholesky threshold. A Cholesky threshold of 10 –4 is shown to maintain chemical accuracy. Example calculations to illustrate the capability of the CD-based relativistic CC methods are reported for the bond dissociation energy of the uranium hexafluoride molecule, UF 6 , with up to quadruple-zeta basis sets and the lowest excitation energy in solvated uranyl ion [UO 2 2+ (H 2 O) 12 ].

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically at fast rates. Using voltage-dependent cluster expansion models, we predict the charge storage performance of MXene pseudocapacitors for a range of electrode compositions. M 3 C 2 O 2 electrodes based on group-VI transition metals have up to 80% larger areal energy densities than prototypical titanium-based (e.g., Ti 3 C 2 O 2 ) MXene electrodes. We attribute this high pseudocapacitance to the Faradaic voltage windows of group-VI MXene electrodes, which are predicted to be 1.2 to 1.8 times larger than those of titanium-based MXenes. The size of the pseudocapacitive voltage window increases with the range of oxidation states that are accessible to the MXene transition metals. Here, by similar mechanisms, the presence of multiple ions in the solvent (Li + and H + ) leads to sharp changes in the transition-metal oxidation states and can significantly increase the charge capacity of MXene pseudocapacitors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Superradiance in alpha clustered mirror nuclei

Resonances in unstable quantum systems are radiating states that despite decaying overall normalization have a well-defined structure which is being balanced by outgoing radiation. Such an interplay between outgoing wave and internal quantum many-body dynamics leads to several unique effects. One of those is known as superradiance, or alignment, where due to decay or virtual coupling to the continuum the states undergo restructuring so that their wave functions align towards the decay channels thus facilitating the decay. This effect is well understood theoretically and is closely related to the fundamental properties of reaction physics. Direct observation of superradiance in open quantum many-body systems is difficult because it is hard to find identical complex quantum systems that are different only in their coupling to the continuum of reaction states describing the decay. Here we report this phenomenon in alpha cluster decays of mirror nuclei 18 O and 18 Ne.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Phase identification using co‐association matrix ensemble clustering

Calibrating distribution system models to aid in the accuracy of simulations such as hosting capacity analysis is increasingly important in the pursuit of the goal of integrating more distributed energy resources. The recent availability of smart meter data is enabling the use of machine learning tools to automatically achieve model calibration tasks. This research focuses on applying machine learning to the phase identification task, using a co‐association matrix‐based, ensemble spectral clustering approach. The proposed method leverages voltage time series from smart meters and does not require existing or accurate phase labels. This work demonstrates the success of the proposed method on both synthetic and real data, surpassing the accuracy of other phase identification research.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations

Exchange coupling constants ( J ) are fundamental to the understanding of spin spectra of magnetic systems. In this study, we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. J values calculated from CC in this fashion converge smoothly toward the full configuration interaction result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary equation-of-motion CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗