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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cosmology with persistent homology: a Fisher forecast

Abstract Persistent homology naturally addresses the multi-scale topological characteristics of the large-scale structure as a distribution of clusters, loops, and voids. We apply this tool to the dark matter halo catalogs from theQuijotesimulations, and build a summary statistic for comparison with the joint power spectrum and bispectrum statistic regarding their information content on cosmological parameters and primordial non-Gaussianity. Through a Fisher analysis, we find that constraints from persistent homology are tighter for 8 out of the 10 parameters by margins of 13–50%. The complementarity of the two statistics breaks parameter degeneracies, allowing for a further gain in constraining power when combined. We run a series of consistency checks to consolidate our results, and conclude that our findings motivate incorporating persistent homology into inference pipelines for cosmological survey data.

Astronomy & Astrophysics↗
DOE OSTI2021

Measurement of the anisotropy power spectrum of the radio synchrotron background

We present the first targeted measurement of the power spectrum of anisotropies of the radio synchrotron background, at 140 MHz, where it is the overwhelmingly dominant photon background. This measurement is important for understanding the background level of radio sky brightness, which is dominated by steep-spectrum synchrotron radiation at frequencies below ν ~ 0.5 GHz and has been measured to be significantly higher than that produced by known classes of extragalactic sources and most models of Galactic halo emission. We determine the anisotropy power spectrum on scales ranging from 2° to 0.2 arcmin with Low-Frequency Array observations of two 18-deg 2 fields – one centred on the Northern hemisphere’s coldest patch of radio sky where the Galactic contribution is smallest and the other offset from that location by 15°. We find that the anisotropy power is higher than that attributable to the distribution of point sources above 100 μJy in flux. Furthermore, this level of radio anisotropy power indicates that if it results from point sources, those sources are likely at low fluxes and incredibly numerous, and likely clustered in a specific manner.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

An investigation of non-canonical mixing in red giant stars using APOGEE 12 C/ 13 C ratios observed in open cluster stars

Standard stellar evolution theory poorly predicts the surface abundances of chemical species in low-mass, red giant branch (RGB) stars. Observations show an enhancement of p–p chain and CNO cycle products in red giant envelopes, which suggests the existence of non-canonical mixing that brings interior burning products to the surface of these stars. The 12 C/ 13 C ratio is a highly sensitive abundance metric used to probe this mixing. We investigate extra RGB mixing by examining: (1) how 12 C/ 13 C is altered along the RGB, and (2) how 12 C/ 13 C changes for stars of varying age and mass. Our sample consists of 43 red giants, spread over 15 open clusters from the Sloan Digital Sky Survey’s APOGEE DR17, that have reliable 12 C/ 13 C ratios derived from their APOGEE spectra. We vetted these 12 C/ 13 C ratios and compared them as a function of evolution and age/mass to the standard mixing model of stellar evolution, and to a model that includes prescriptions for RGB thermohaline mixing and stellar rotation. We find that the observations deviate from standard mixing models, implying the need for extra mixing. Additionally, some of the abundance patterns depart from the thermohaline model, and it is unclear whether these differences are due to incomplete observations, issues inherent to the model, our assumption of the cause of extra mixing, or any combination of these factors. Nevertheless, the surface abundances across our age/mass range clearly deviate from the standard model, agreeing with the notion of a universal mechanism for RGB extra mixing in low-mass stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Rotational transition, domain formation, dislocations, and defects in vortex systems with combined sixfold and twelvefold anisotropic interactions

We introduce a phenomenological model for a pairwise repulsive interaction potential of vortices in a type-II superconductor, consisting of superimposed sixfold and twelvefold anisotropies. Using numerical simulations we study how the vortex lattice configuration varies as the magnitudes of the two anisotropic interaction terms change. A triangular lattice appears for all values, and rotates through 30 ° as the ratio of the sixfold and twlevefold anisotropy amplitudes is varied, in agreement with experimental results. The transition causes the vortex lattice to split into domains that have rotated clockwise or counterclockwise, with grain boundaries that are “decorated” by dislocations consisting of fivefold and sevenfold coordinated vortices. We also find intradomain dislocations and defects, and characterize them in terms of their energy cost. We discuss how this model could be generalized to other particle-based systems with anisotropic interactions, such as colloids, and consider the limit of very large anisotropy where it is possible to create cluster crystal states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

DES Y1 results: Splitting growth and geometry to test $\Lambda$CDM

We analyze Dark Energy Survey (DES) data to constrain a cosmological model where a subset of parameters—focusing on Ωm—are split into versions associated with structure growth (e.g., Ωmgrow) and expansion history (e.g., Ωmgeo). Once the parameters have been specified for the ΛCDM cosmological model, which includes general relativity as a theory of gravity, it uniquely predicts the evolution of both geometry (distances) and the growth of structure over cosmic time. Any inconsistency between measurements of geometry and growth could therefore indicate a breakdown of that model. Our growth-geometry split approach therefore serves both as a (largely) model-independent test for beyond-ΛCDM physics, and as a means to characterize how DES observables provide cosmological information. We analyze the same multiprobe DES data as [Phys. Rev. Lett. 122, 171301 (2019)PRLTAO0031-900710.1103/PhysRevLett.122.171301] : DES Year 1 (Y1) galaxy clustering and weak lensing, which are sensitive to both growth and geometry, as well as Y1 BAO and Y3 supernovae, which probe geometry. We additionally include external geometric information from BOSS DR12 BAO and a compressed Planck 2015 likelihood, and external growth information from BOSS DR12 RSD. We find no significant disagreement with Ωmgrow=Ωmgeo. When DES and external data are analyzed separately, degeneracies with neutrino mass and intrinsic alignments limit our ability to measure Ωmgrow, but combining DES with external data allows us to constrain both growth and geometric quantities. We also consider a parametrization where we split both Ωm and w, but find that even our most constraining data combination is unable to separately constrain Ωmgrow and wgrow. Relative to ΛCDM, splitting growth and geometry weakens bounds on σ8 but does not alter constraints on h.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

CGOLS V: Disk-wide Stellar Feedback and Observational Implications of the Cholla Galactic Wind Model

Abstract We present the fifth simulation in the Cholla Galactic OutfLow Simulation (CGOLS) project—a set of isolated starburst galaxy simulations modeled over large scales (10 kpc) at uniformly high resolution (Δx≈ 5 pc). Supernova feedback in this simulation is implemented as a disk-wide distribution of clusters, and we assess the impact of this geometry on several features of the resulting outflow, including the radial profiles of various phases; mass, momentum, and energy outflow rates; covering fraction of cool gas; mock absorption-line spectra; and X-ray surface brightness. In general, we find that the outflow generated by this model is cooler, slower, and contains more mass in the cool phase than a more centrally concentrated outflow driven by a similar number of supernovae. In addition, the energy loading factors in the hot phase are an order of magnitude lower, indicating much larger losses due to radiative cooling in the outflow. However, coupling between the hot and cool phases is more efficient than in the nuclear burst case, with almost 50% of the total outflowing energy flux carried by the cool phase at a radial distance of 5 kpc. These physical differences have corresponding signatures in observable quantities: the covering fraction of cool gas is much larger, and there is greater evidence of absorption in low and intermediate ionization energy lines. Taken together, our simulations indicate that centrally concentrated starbursts are more effective at driving hot, low-density outflows that will expand far into the halo, while galaxy-wide bursts may be more effective at removing cool gas from the disk.

Astronomy & Astrophysics↗
NASA NTRS1995

Using X-rays to determine which compact groups are illusory

If the large-scale galaxy distribution is filamentary, as suggested by some observations and recent hydrodynamical simulations, then lengthwise views of filaments will apparently produce compact groups (CGs) that are in reality stretched out along the line of sight. This possibility has been advocated recently by Hernquist, Katz, & Weinberg (1995). Here we propose a test for this hypothesis using X-ray emission from CGs. The observable quantity Q identical with L(sub x)a(sup 3)(sup p)/(L(sup 2)(sup g))T(sup 1/2)(sub x) should be proportional to the axis ratio of the group, a/c, where a and c are the short and long axes of a prolate distribution, a(sub p) is the radius of the group projected onto the sky, L(sub x) is the bolometric X-ray luminosity, L(sub g) is the group blue luminosity, and T(sub x) is the gas temperature. We find that the distribution of Q is consistent with the notion that many CGs with unusually small values of a/c are frauds, i.e., that the values of Q are anomalously small. Absent other information, it is equally possible that CGs are very gas-poor relative to rich clusters; however, this can be tested using the Sunyaev-Zeldovich effect. If the groups have a close to normal ratio of gas to total mass, but are simply stretched out along the line of sight, a Sunyaev-Zeldovich signal should be detectable.

Ostriker, Jeremiah P.↗
NASA NTRS1995

Molecular, atomic, and ionized gas in the NGC 6334 star forming region

NGC 6334 is a nearby (1.7 kpc) giant molecular cloud which contains at least 7 distinct sites of massive star formation. Using the Far-infrared Imaging Fabry-Perot Interferometer (FIFI) on the Kuiper Airborne Observatory we have imaged this region in the FIR fine structure lines of O(0) and C(+). The line intensity ratios are compared with the predicted line ratios from the PDR models of Wolfire, Tielens and Hollenbach (1990) (hereafter WTH) to determine the gas density and UV field strength. The (O I) 63 mu m/ 145 mu m intensity ratio is at least a factor of 10 lower than predicted. We suggest that self-absorption by cooler foreground material suppresses the (O I) 63 mu m line. We have also mapped CO J = 2 to 1 emission with the Caltech Submillimeter Observatory (CSO). In general, we find an anticorrelation of (C II) and CO emission. Particularly striking is a (C II) peak which is not associated with any CO, FIR or radio continuum source. Consequently, there is no local source of hard UV radiation. Either (1) the (C II) peak is illuminated by a cluster of embedded B stars, which radiate enough soft UV photons to ionize carbon, or (2) the (C II) peak is illuminated by a distant O star.

Kraemer, K. E.↗
NASA NTRS1996

Self-Consistent Simulation of the Brownian Stage of Dust Growth

It is a widely accepted view that in proto-planetary accretion disks the collision and following sticking of dust particles embedded in the gas eventually leads to the formation of planetesimals (coagulation). For the smallest dust grains, Brownian motion is assumed to be the dominant source of their relative velocities leading to collisions between these dust grains. As the dust grains grow they eventually couple to the turbulent motion of the gas which then drives the coagulation much more efficiently. Many numerical coagulation simulations have been carried out to calculate the fractal dimension of the aggregates, which determines the duration of the ineffective Brownian stage of growth. Predominantly on-lattice and off-lattice methods were used. However, both methods require simplification of the astrophysical conditions. The aggregates found by those methods had a fractal dimension of approximately 2 which is equivalent to a constant, mass-independent friction time. If this value were valid for the conditions in an accretion disk, this would mean that the coagulation process would finally 'freeze out' and the growth of a planetesimal would be impossible within the lifetime of an accretion disk. In order to investigate whether this fractal dimension is model independent, we simulate self-consistently the Brownian stage of the coagulation by an N-particle code. This method has the advantage that no further assumptions about homogeneity of the dust have to be made. In our model, the dust grains are considered as aggregates built up of spheres. The equation of motion of the dust grains is based on the probability density for the diffusive transport within the gas atmosphere. Because of the very low number density of the dust grains, only 2-body-collisions have to be considered. As the Brownian stage of growth is very inefficient, the system is to be simulated over long periods of time. In order to find close particle pairs of the system which are most likely to undergo a collision, we use a particle-in-cell (PIC) method for the early stages of the simulation where the system is still very homogeneous and a tree method later when the particles are more clustered.

Kempf, S.↗
DOE OSTI2026

Real-Space Constrained Density Functional Theory Investigation of Site-Specific, Interfacial Charge Recombination Dynamics Across the Au Nanoparticle/TiO 2 Heterojunction

Au nanoparticle (NP)/TiO 2 heterojunction is a representative system to study interfacial charge transfer in photocatalysis and photovoltaics, where suppressing recombination from TiO 2 to Au can enhance hot carrier extraction. We apply real-space constrained density functional theory (CDFT) with Marcus theory to quantify charge recombination time scales across Au/TiO 2 . This approach enables direct control and visualization of charge-separated states, aligning with site-specific probes like time-resolved X-ray photoelectron spectroscopy (trXPS). We find that the charge-separated state features a bipolaron, with recombination dominated by TiO 2 LUMO to Au HOMO transitions, primarily at interfacial Au sites. Marcus rate predictions are benchmarked with surface hopping methods, quantifying differences in time scales and computational efficiency. Lastly, we examine how the Au cluster size affects the free energy change (ΔG) and reorganization energy (λ), explaining trends in closed-shell systems and highlighting challenges for open-shell extrapolations. Overall, CDFT + Marcus theory provides efficient, mechanistically transparent interfacial charge transfer modeling, and we clearly defined its applicability and limitation.

Glenna, Drew M. [Univ. of Idaho, Idaho Falls, ID (↗
DOE OSTI2025

Spontaneously formed phonon frequency combs in van der Waals solid CrGeTe 3 and CrSiTe 3

Optical phonon engineering through nonlinear effects has been utilized in ultrafast control of material properties. However, nonlinear optical phonons typically exhibit rapid decay due to strong mode-mode couplings, limiting their effectiveness in temperature or frequency sensitive applications. Here we report the observation of long-lived nonlinear optical phonons through the spontaneous formation of phonon frequency combs in the van der Waals material CrXTe 3 (X=Ge, Si) using high-resolution Raman scattering. Unlike conventional optical phonons, the highest A g mode in CrGeTe 3 splits into equidistant, sharp peaks forming a frequency comb that persists for hundreds of oscillations and survives up to 200K. These modes correspond to localized oscillations of Ge 2 Te 6 clusters, isolated from Cr hexagons, behaving as independent quantum oscillators. Introducing a cubic nonlinear term to the harmonic oscillator model, we simulate the phonon time evolution and successfully replicate the observed comb structure. Similar frequency comb behavior is observed in CrSiTe 3 , demonstrating the generalizability of this phenomenon. Our findings demonstrate that Raman scattering effectively probes high-frequency nonlinear phonon modes, offering insight into the generation of long-lived, tunable phonon frequency combs with potential applications in ultrafast material control and phonon-based technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The first quiescent galaxies in TNG300

We identify the first quiescent galaxies in TNG300, the largest volume of the IllustrisTNG cosmological simulation suite, and explore their quenching processes and time evolution to z = 0. We find that the first quiescent galaxies with stellar masses M_* > 3 × 10^10 M_⊙ and specific star formation rates sSFR < 10^−11 yr^−1 emerge at z ∼ 4.2 in TNG300. Suppression of star formation in these galaxies begins with a thermal mode of active galactic nucleus feedback at z ∼ 6, and a kinetic feedback mode acts in each galaxy by z ∼ 4.7 to complete the quenching process, which occurs on a time-scale of ∼0.35 Gyr. Surprisingly, we find that the majority of these galaxies are not the main progenitors of their z = 0 descendants; instead, four of the five galaxies fall into more massive galaxies in subsequent mergers at a range of redshifts 2.5 < z < 0.2. By z = 0, these descendants are the centres of galaxy clusters with average stellar masses of 8 × 10^11 M_⊙. We make predictions for the first quenched galaxies to be located by the JWST.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Ω 3⁢𝑐 ⁢𝑁⁢𝑁 and Ω 3⁢𝑐 ⁢Ω 3⁢𝑐 ⁢𝑁 systems with HAL QCD potentials

Here, this study employs the Faddeev formalism in configuration space to investigate the Ω 3⁢𝑐 ⁢𝑁⁢𝑁 cluster containing a triply charmed Omega baryon (Ω 3⁢𝑐 ). Using the recently reported HAL QCD 𝑆-wave Ω 3⁢𝑐 ⁢𝑁 potentials in the 3 𝑆 1 and 5 𝑆 2 channels, together with the MT-I–III nucleon-nucleon potential and neglecting the Coulomb force, we find no bound state for the Ω 3⁢𝑐 ⁢𝑛⁢𝑝 system. We predict near-threshold resonances in the 𝐽 𝜋 =5/2 + (maximal total spin) and 𝐽 𝜋 =1/2 + (minimal total spin) states, with resonance energies of 1.1 MeV below and 0.0 MeV at the three-body breakup threshold, respectively, at Euclidean time 𝑡/𝑎 =16. A similar analysis of the Ω 3⁢𝑐⁢ Ω 3⁢𝑐⁢ 𝑁 system likewise reveals no bound states, though a possible resonance is indicated.

few-body systems↗
DOE OSTI2021

Coupled-Cluster Calculations of Neutrinoless Double- β Decay in Ca 48

We use coupled-cluster theory and nuclear interactions from chiral effective field theory to compute the nuclear matrix element for the neutrinoless double-$\beta$ decay of $^{48}$Ca. Benchmarks with the no-core shell model in several light nuclei inform us about the accuracy of our approach. For $^{48}$Ca we find a relatively small matrix element. We also compute the nuclear matrix element for the two-neutrino double-$\beta$ decay of $^{48}$Ca with a quenching factor deduced from two-body currents in recent ab initio calculation of the Ikeda sum rule in $^{48}$Ca [Gysbers et al., Nat. Phys. 15, 428 (2019)].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules

Studies on quantum algorithms for ground-state energy estimation often assume perfect ground-state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here, we address that problem in two ways: by faster preparation of matrix-product-state (MPS) approximations and by more efficient filtering of the prepared state to find the ground-state energy. We show how to achieve unitary synthesis with a Toffoli complexity about 7 × lower than that in prior work and use that to derive a more efficient MPS-preparation method. For filtering, we present two different approaches: sampling and binary search. For both, we use the theory of window functions to avoid large phase errors and minimize the complexity. We find that the binary-search approach provides better scaling with the overlap at the cost of a larger constant factor, such that it will be preferred for overlaps less than about 0.003 . Finally, we estimate the total resources to perform ground-state energy estimation of Fe - S cluster systems, including the Fe Mo cofactor by estimating the overlap of different MPS initial states with potential ground states of the Fe Mo cofactor using an extrapolation procedure. With a modest MPS bond dimension of 4000 , our procedure produces an estimate of approximately 0.9 overlap squared with a candidate ground state of the Fe Mo cofactor, producing a total resource estimate of 7.3 × 10 10 Toffoli gates; neglecting the search over candidates and assuming the accuracy of the extrapolation, this validates prior estimates that have used perfect ground-state overlap. This presents an example of a practical path to prepare states of high overlap in a challenging-to-compute chemical system. Published by the American Physical Society 2025

Berry, Dominic W. (ORCID:0000000334461449)↗
DOE OSTI2026

PRIME: An evaluation framework for protein representation inference and generalization in viral mutation space

Background Protein language models (PLMs) have revolutionized protein fitness prediction, yet their application to rapidly evolving viral pathogens is often confounded by extreme sequence homology. This homology leads to “data leakage” in standard random validation splits, yielding inflated performance metrics that fail to translate into real-world biosurveillance utility. Results We present Protein Representation Inference for Mutation Evaluation (PRIME), a framework that integrates domain-specific fine-tuning with a rigorous position-stratified validation protocol to evaluate viral threats. Using a dataset of 347,432 SARS-CoV-2 receptor binding domain (RBD) sequences, we demonstrate that while random training data split yields deceptive R 2 values (> 0.90), they fail to generalize to novel mutational sites. By benchmarking models up to 650 M parameters, we show that domain-specific fine-tuning of the ESM-C 600 M model with correctly stratified data provides an initial demonstration of predictive signal for binding affinity and expression at unseen mutational sites of binding affinity and expression on unseen sites (R 2 ~0.23), a significant advancement over base foundation models which exhibit no predictive power (R 2 <0). PRIME’s embedding-based clustering identified 3.03% of bat coronavirus sequences as candidates for further experimental prioritization based on their functional similarity to human-infective strains in embedding space, offering a perspective complementary to traditional phylogenetic methods. Conclusion PRIME establishes a new benchmark for the application of PLMs in pathogen surveillance. Our findings demonstrate that state-of-the-art models and fine-tuning, when paired with stratified validation, provide biologically meaningful insights into pathogen evolution and zoonotic risk.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2012

New Measurements of the Cosmic Infrared Background Fluctuations in Deep SpitzerllRAC Survey Data and their Cosmological Implications

We extend the previous measurements of CIB fluctuations to angular scales of less than or equal to 1 degree new data obtained in the course of the 2,000+ hour Spitzer Extended Deep Survey. Two fields with completed observations of approximately equal to 12 hr/pixel are analyzed for source-subtracted CIB fluctuations at 3.6 and 4.5 micrometers. The fields, EGS and UDS, cover a total area of approximately 0.25 deg and lie at high Galactic and Ecliptic latitudes, thus minimizing cirrus and zodiacal light contributions to the fluctuations. The observations have been conducted at 3 distinct epochs separated by about 6 months. As in our previous studies, the fields were assembled using the self-calibration method which is uniquely suitable for probing faint diffuse backgrounds. The assembled fields were cleaned off the bright sources down to the low shot noise levels corresponding to AB mag approximately equal to 25, Fourier-transformed and their power spectra evaluated. The noise was estimated from the time-differenced data and subtracted from the signal isolating the fluctuations remaining above the noise levels. The power spectra of the source-subtracted fields remain identical (within the observational uncertainties) for the three epochs of observations indicating that zodiacal light contributes negligibly to the fluctuations. By comparing to the measurements for the same regions at 8 micrometers we demonstrate that Galactic cirrus cannot account for the levels of the fluctuations either. The signal appears isotropically distributed on the sky as required by its origin in the CIB fluctuations. This measurement thus extends our earlier results to the important range of sub-degree scales. We find that the CIB fluctuations continue to diverge to more than 10 times those of known galaxy populations on angular scales out to less than or equal to 1 degree. The low shot noise levels remaining in the diffuse maps indicate that the large scale fluctuations arise from spatial clustering of faint sources well within the confusion noise. The spatial spectrum of these fluctuations is in reasonable agreement with simple fitting assuming that they originate in early populations spatially distributed according to the standard cosmological model (ACDM) at epochs coinciding with the first stars era. The alternative to this identification would require a new population never observed before, nor expected on theoretical grounds, but if true this would represent an important discovery in its own right.

Kashlinsky, A.↗
NASA NTRS2023

An ALMA Glimpse of Dense Molecular Filaments Associated with High-mass Protostellar Systems in the Large Magellanic Cloud

Recent millimeter/submillimeter facilities have revealed the physical properties of filamentary molecular clouds in relation to high-mass star formation. A uniform survey of the nearest, face-on star-forming galaxy, the Large Magellanic Cloud (LMC), complements the Galactic knowledge. We present ALMA survey data with a spatial resolution of ∼0.1 pc in the 0.87 mm continuum and HCO+ (4–3) emission toward 30 protostellar objects with luminosities of 104–105.5L⊙ in the LMC. The spatial distributions of the HCO+ (4–3) line and thermal dust emission are well correlated, indicating that the line effectively traces dense, filamentary gas with an H2 volume density of ≳105 cm−3 and a line mass of ∼103–104M⊙ pc−1. Furthermore, we obtain an increase in the velocity line widths of filamentary clouds, which follows a power-law dependence on their H2 column densities with an exponent of ∼0.5. This trend is consistent with observations toward filamentary clouds in nearby star-forming regions within ≲1 kpc from us and suggests enhanced internal turbulence within the filaments due to surrounding gas accretion. Among the 30 sources, we find that 14 are associated with hub-filamentary structures, and these complex structures predominantly appear in protostellar luminosities exceeding ∼5 × 104L⊙. The hub-filament systems tend to appear in the latest stages of their natal cloud evolution, often linked to prominent H II regions and numerous stellar clusters. Our preliminary statistics suggest that the massive filaments accompanied by hub-type complex features may be a necessary intermediate product in forming extremely luminous high-mass stellar systems capable of ultimately dispersing the parent cloud.

Marta M Sewilo↗