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DOE OSTI2019

Computing the small-scale galaxy power spectrum and bispectrum in configuration space

ABSTRACT We present a new class of estimators for computing small-scale power spectra and bispectra in configuration space via weighted pair and triple counts, with no explicit use of Fourier transforms. Particle counts are truncated at $R_0\sim 100\, h^{-1}\, \mathrm{Mpc}$ via a continuous window function, which has negligible effect on the measured power spectrum multipoles at small scales. This gives a power spectrum algorithm with complexity $\mathcal {O}(NnR_0^3)$ (or $\mathcal {O}(Nn^2R_0^6)$ for the bispectrum), measuring N galaxies with number density n. Our estimators are corrected for the survey geometry and have neither self-count contributions nor discretization artefacts, making them ideal for high-k analysis. Unlike conventional Fourier-transform-based approaches, our algorithm becomes more efficient on small scales (since a smaller R0 may be used), thus we may efficiently estimate spectra across k-space by coupling this method with standard techniques. We demonstrate the utility of the publicly available power spectrum algorithm by applying it to BOSS DR12 simulations to compute the high-k power spectrum and its covariance. In addition, we derive a theoretical rescaled-Gaussian covariance matrix, which incorporates the survey geometry and is found to be in good agreement with that from mocks. Computing configuration- and Fourier-space statistics in the same manner allows us to consider joint analyses, which can place stronger bounds on cosmological parameters; to this end we also discuss the cross-covariance between the two-point correlation function and the small-scale power spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

The effects of thickness, polarization, and strain on vibrational modes of 2D Fe 3 GeTe 2

In this study, we investigated the effects of thickness, light polarization, and strain on the Raman spectra of two-dimensional (2D) Fe 3 GeTe 2 (FGT) crystals synthesized via chemical vapor transport. The crystals are thoroughly characterized using a combination of microscopic, diffraction, and spectroscopic techniques. Particularly, a systematic angle-resolved polarized Raman spectroscopy study reveals a clear polarization dependence of the Raman intensity in both parallel and crossed polarization directions, with the $A$$^{1}_{g}$ mode completely disappearing in the crossed polarization direction. The angle-dependent intensity of both the $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes in parallel polarization and the intensity of the $E$$^{2}_{2g}$ mode in the crossed polarization remain constant at all angles. These findings align with predictions from Raman tensor analysis, providing compelling evidence for the unambiguous assignment of the $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes to specific peaks observed in the Raman spectrum of FGT, resolving existing confusion in the literature regarding their assignment. Furthermore, we examine the effect of strain on the Raman spectrum of 2D FGT in-situ using a bending device. Our study, conducted on a monolayer to few-layer 2D FGT deposited onto polyethylene terephthalate and subjected to outward (inward), i.e., tensile (compressive) bending, demonstrates appreciable downshifting (upshifting) of the Raman peak position of both $A$$^{1}_{g}$ and $E$$^{2}_{2g}$ modes. Furthermore, these findings are particularly significant given that strain engineering represents an effective approach to modulate the magnetic properties of FGT and other 2D magnetic materials.

2D materials↗

DOE OSTI2022

Electron Binding Energy Spectra of Al n Pt – Clusters—A Combined Experimental and Computational Study

Results of size-selected electron photo-detachment experiments and density functional theory calculations on anionic Al n Pt – , n = 1–7, clusters are presented and analyzed. The measured and calculated spectra of electron binding energies are, overall, in excellent accord with each other. The analysis reveals the general importance of accounting for the multiplicity of structural forms of a given-size cluster that can contribute to its measured spectrum, especially when the clusters are fluxional and/or the conditions of the experiment allow for structural transitions. Here, we show that for the systems studied here, the size-specific peculiarities of the measured spectra can be understood in terms of the combined contributions of corresponding different accessible stable equilibrium conformations, bona-fide transition-state configurations, and electronic-crossing structures that may play the role of effective barriers in electronically nonadiabatic dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Molecular titanium nitrides: nucleophiles unleashed

In this contribution we present reactivity studies of a rare example of a titanium salt, in the form of [μ 2 -K(OEt 2 )] 2 [(PN) 2 Ti$\equiv$N] 2 (1) (PN - = N-(2-(diisopropylphosphino)-4-methylphenyl)-2,4,6-trimethylanilide) to produce a series of imide moieties including rare examples such as methylimido, borylimido, phosphonylimido, and a parent imido. For the latter, using various weak acids allowed us to narrow the pK a range of the NH group in (PN) 2 Ti$\equiv$NH to be between 26–36. Complex 1 could be produced by a reductively promoted elimination of N 2 from the azide precursor (PN) 2 TiN 3 , whereas reductive splitting of N 2 could not be achieved using the complex (PN) 2 Ti$\equiv$N$\equiv$N$\equiv$Ti(PN) 2 (2) and a strong reductant. Complete N-atom transfer reactions could also be observed when 1 was treated with ClC(O) t Bu and OCCPh 2 to form NC t Bu and KNCCPh 2 , respectively, along with the terminal oxo complex (PN) 2 Ti$\equiv$O, which was also characterized. A combination of solid state 15 N NMR (MAS) and theoretical studies allowed us to understand the shielding effect of the counter cation in dimer 1, the monomer [K(18-crown-6)][(PN) 2 Ti$\equiv$N], and the discrete salt [K(2,2,2-Kryptofix)][(PN) 2 Ti$\equiv$N] as well as the origin of the highly downfield 15 N NMR resonance when shifting from dimer to monomer to a terminal nitride (discrete salt). The upfield shift of 15 N nitride resonance in the 15 N NMR spectrum was found to be linked to the K + induced electronic structural change of the titanium-nitride functionality by using a combination of MO analysis and quantum chemical analysis of the corresponding shielding tensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Photoreflectance study of the near-band-edge transitions of chemical vapor deposition-grown mono- and few-layer MoS{sub 2} films

Room-temperature photoreflectance (PR) and reflectance (R) spectroscopy are utilized to investigate the near-band-edge transitions of molybdenum disulfide (MoS{sub 2}) thin films grown on sapphire substrates by a hot-wall chemical vapor deposition system. The layer thickness and optical properties of the MoS{sub 2} thin films are confirmed by Raman spectroscopy, atomic force microscope, and photoluminescence (PL) analysis. The B exciton shows relatively weak PL intensity in comparing with the A exciton even for monolayer MoS{sub 2} films. In the R spectrum of few‐layer MoS{sub 2}, it is not possible to clearly observe exciton related features. The PR spectra have two sharp, derivative-like features on a featureless background. Throughout the PR lineshape fitting, the transition energies are designated as the A and B excitons at the K-point of the Brillouin zone, but at room temperature there seems to be no distinguishable feature corresponding to an H‐point transition for the mono- and few-layer MoS{sub 2} films unlike in bulk. These transition energies are slightly larger than those obtained by PL, which is attributed to the Stokes shifts related to doping level. The obtained values of valence-band spin-orbit splitting are in good agreement with those from other experimental methods. By comparing the PR lineshapes, the dominant modulation mechanism is attributed to variations of the exciton transition energies due to change in the built-in electric field. On the strength of this study, PR spectroscopy is demonstrated as a powerful technique for characterizing the near-band-edge transitions of MoS{sub 2} from monolayer to bulk.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Development of the surface-sensitive soft x-ray absorption fine structure measurement technique for the bulk insulator

We have succeeded in measuring X-ray absorption fine structure (TEY-XAFS) spectra of insulating plate samples by total electron yield. The biggest problem is how to suppress the charge-up. We have attempted to deposit a gold stripe electrode on the surface and obtained a TEY-XAFS spectrum. This indicates that the metal stripe electrode is very useful in the TEY-XAFS measurement of the insulating plate samples. In the detailed analysis, we have found that the effective area for suppressing charge-up was approximately 120 μm from the edge of the electrode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

A fused silica Cherenkov radiator for high precision time-of-flight measurement of DT γ and neutron spectra (invited)

A fused silica Cherenkov radiator has been utilized at the National Ignition Facility to provide a new high precision measurement of the time-of-flight spectrum of 14.1 MeV DT fusion neutrons. This detector allows a high precision (<30 ps) co-registered measurement of both a thresholded γ-ray and a neutron spectrum on a single record. Other approaches typically require γ and neutron signals to be co-registered via other diagnostics and/or dedicated timing experiments. Analysis of the co-registered γ and neutron signals allows precise extraction of the mean neutron energy and bulk hot-spot velocity, both of which were not possible with prior scintillator technologies. Initial measurements demonstrate the feasibility of this measurement and indicate that combined detection of neutrons and γ-rays on multiple lines-of-sight should enable the bulk vector velocity of the implosion hot-spot to be determined to ≈5 km/s and reduced uncertainty in the spectral width ≈0.1 keV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Probing the neutrino mass through the cross correlation between the Rees-Sciama effect and weak lensing

Cosmology plays a fundamental role to determine the neutrino mass, therefore also to determine its mass hierarchy, since the massive neutrino contributes to the total matter density in the Universe at the background and perturbation levels, once it becomes non-relativistic. After the non-relativistic transition the fluctuations are smashed out at the scales k >> k {sub fs} . Therefore, the missing fluctuation in the total matter is imprinted on the large scale structure, say the suppression of the matter power spectrum Δ P / P ≈ -8 f {sub ν} at the scales k >> k {sub fs} . In this paper, instead of considering the linear perturbation theory, which is well understood in the presence of neutrino, we propose to use the cross correlation between the Rees-Sciama effect and weak lensing to probe the neutrino mass. At the small scales, the density contrast grows faster than the background scale factor δ ∼ a , that makes a sign flipping on Φ' ∝ Hδ d ln (δ/ a )/ d ln a , which happens only in the non-linear regime. We show that the flipping scale in the cross power spectrum between the Rees-Sciama effect and weak lensing depends on the neutrino mass by assuming the shallow and deep weak lensing surveys. Our analysis shows that the Deep survey has larger signal-to-noise ratio S / N ∼ 160. Finally, we use the Fisher information matrix to forecast constraint on the neutrino mass.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

The Atacama Cosmology Telescope: DR6 power spectrum foreground model and validation

We discuss the model of astrophysical emission at millimeter wavelengths used to characterize foregrounds in the multi-frequency power spectra of the Atacama Cosmology Telescope (ACT) Data Release 6 (DR6), expanding on Louis et al. (2025) (2503.14452). We detail several tests to validate the capability of the DR6 parametric foreground model to describe current observations and complex simulations, and show that cosmological parameter constraints are robust against model extensions and variations. We demonstrate consistency of the model with pre-DR6 ACT data and observations from Planck and the South Pole Telescope. We evaluate the implications of using different foreground templates and extending the model with new components and/or free parameters. In all scenarios, the DR6 ΛCDM and ΛCDM+N eff cosmological parameters shift by less than 0.5σ relative to the baseline constraints. Some foreground parameters shift more; we estimate their systematic uncertainties associated with modeling choices. From our constraint on the kinematic Sunyaev-Zel'dovich power, we obtain a conservative limit on the duration of reionization of Δz rei < 4.4, assuming a reionization midpoint consistent with optical depth measurements and a minimal low-redshift contribution, with varying assumptions for this component leading to tighter limits. Finally, we analyze realistic non-Gaussian, correlated microwave sky simulations containing Galactic and extragalactic foreground fields, built independently of the DR6 parametric foreground model. Processing these simulations through the DR6 power spectrum and likelihood pipeline, we recover the input cosmological parameters of the underlying cosmic microwave background field, a new demonstration for small-scale CMB analysis. These tests validate the robustness of the ACT DR6 foreground model and cosmological parameter constraints.

CMBR experiments↗

DOE OSTI2026

Validation of the DESI DR2 Ly⁢ 𝛼 BAO analysis using synthetic datasets

The second data release (DR2) of the Dark Energy Spectroscopic Instrument (DESI), containing data from the first three years of observations, doubles the number of Lyman-α (Ly α) forest spectra in DR1 and it provides the largest dataset of its kind. To ensure a robust validation of the baryonic acoustic oscillation (BAO) analysis using Ly α forests, we have made significant updates compared to DR1 to both the mocks and the analysis framework used in the validation. In particular, we present CoLoRe-QL, a new set of Lyα mocks that use a quasilinear input power spectrum to incorporate the nonlinear broadening of the BAO peak. Here, we have also increased the number of realizations used in the validation to 400, compared to the 150 realizations used in DR1. Finally, we present a detailed study of the impact of quasar redshift errors on the BAO measurement, and we compare different strategies to mask damped Lyman-α absorbers in our spectra. The BAO measurement from the Ly α dataset of DESI DR2 is presented in a companion publication.

Casas, L. [Institut de Física d’Altes Energies (IF↗

DOE OSTI2023

Measurement of the neutron cross section on argon between 95 and 720 MeV

We report an extended measurement of the neutron cross section on argon in the energy range of 95-720 MeV. The measurement was obtained with a 4.3-hour exposure of the Mini-CAPTAIN detector to the WNR/LANSCE beam at LANL. Compared to an earlier analysis of the same data, this extended analysis includes a reassessment of systematic uncertainties, in particular related to unused wires in the upstream part of the detector. Using this information we doubled the fiducial volume in the experiment and increased the statistics by a factor of 2.4. Here we also shifted the analysis from energy bins to time-of-flight bins. This change reduced the overall considered energy range, but improved the understanding of the energy spectrum of incoming neutrons in each bin. Overall, the new measurements are extracted from a fit to the attenuation of the neutron flux in five time-of-flight regions: 140ns-180ns, 120ns-140ns, 112ns-120ns, 104ns-112ns, 96ns-104ns. The final cross sections are given for the flux-averaged energy in each time-of-flight bin with statistical and systematic (syst) uncertainties: σ(146 MeV) = 0.60 $^{+0.14}_{-0.14}$ ±0.08(syst) b, σ(236 MeV) = 0.72 $^{+0.10}_{-0.10}$ ± 0.04(syst) b, σ(319 MeV) = 0.80 $^{+0.13}_{-0.12}$ ±0.040(syst) b, σ(404 MeV) = 0.74 $^{+0.14}_{-0.09}$ ±0.04(syst) b, σ(543 MeV) = 0.74 $^{±0.09}_{-0.09}$ ± 0.04(syst) b.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Microwave Imaging of Edge Conductivity in Graphene at Charge Neutrality and Quantum Hall States

Here, we report local conductivity imaging of edge states in monolayer graphene by millikelvin microwave impedance microscopy. At the charge-neutrality point, as the magnetic field increases, the local conductivity at the edge drops to zero more slowly than in the bulk. This behavior is consistent with the calculated spatial profile of the charge gap in the canted antiferromagnetic phase. For comparison, we also perform microwave imaging of integer quantum Hall states away from neutrality, which host dissipationless chiral edge channels. The evolution of the edge signal as a function of the bulk gap is fundamentally different between the Landau level filling factor 𝜈 = 0 and |𝜈| ≥ 1 integer quantum Hall states, which can be qualitatively explained by numerical simulations and theoretical analysis. Our results provide a comprehensive microscopic picture of the edge and bulk states as the Fermi level moves across the unique Landau-level spectrum of graphene.

Hall effect↗

DOE OSTI2025

Precision study of the massive Schwinger model near quantum criticality

We perform a numerical analysis of the massive Schwinger model in the presence of a background electric field. Using the Density Matrix Renormalization Group approach, we efficiently compute the spectrum of the Schwinger model on a staggered lattice with up to 3000 qubits. As a result, we achieve a precise computation of the critical mass of the massive Schwinger model to five digits using four different “criticality criteria,” observing perfect agreement among them Additionally, we discuss the effect of a four-fermion operator deformation of the Schwinger model and compute the critical mass for various values of the deformation parameter.

Critical phenomena↗

DOE OSTI2023

Deploying synthetic coevolution and machine learning to engineer protein-protein interactions

Fine-tuning of protein-protein interactions occurs naturally through coevolution, but this process is difficult to recapitulate in the laboratory. We describe a platform for synthetic protein-protein coevolution that can isolate matched pairs of interacting muteins from complex libraries. This large dataset of coevolved complexes drove a systems-level analysis of molecular recognition between Z domain–affibody pairs spanning a wide range of structures, affinities, cross-reactivities, and orthogonalities, and captured a broad spectrum of coevolutionary networks. Furthermore, we harnessed pretrained protein language models to expand, in silico, the amino acid diversity of our coevolution screen, predicting remodeled interfaces beyond the reach of the experimental library. Further, the integration of these approaches provides a means of simulating protein coevolution and generating protein complexes with diverse molecular recognition properties for biotechnology and synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Theory of the electronic structure of substitutional semiconductor alloys: Analytical approaches

Methods of predicting the electronic structure of disordered semiconductor alloys involving mainly isoelectronic substitution are reviewed. Special emphasis is placed on analytical methods of studying currently available models of alloys. An approximate equation for the localization threshold of electronic states in the Lifshitz model is considered, and the inaccuracy of this equation is estimated. The contributions of the perturbation potential of an individual impurity and of crystal-lattice distortions in the vicinity of the impurity center are analyzed on the basis of the Faddeev equations. The contributions of intrinsic impurity potentials and volume effects to the formation of the electronic structure of semiconductor alloys are esti- mated. Methods of calculating matrix elements of the perturbation potentials of isoelectronic impurities in alloys with consideration for deformation effects are considered. The procedure of calculating the compositional dependence of the band gap of multicomponent alloys is described. A comparative analysis of various methods for predicting the formation of electronic states bound at individual isoelectronic impurities in semiconductors is conducted. The theory of the energy spectrum of charged impurities in isoelectronic alloys is presented.

36 MATERIALS SCIENCE↗

DOE OSTI2018

How structural elements evolving from bacterial to human SLC6 transporters enabled new functional properties

Background. Much of the structure-based mechanistic understandings of the function of SLC6A neurotransmitter transporters emerged from the study of their bacterial LeuT-fold homologs. It has become evident, however, that structural differences such as the long N- and C-termini of the eukaryotic neurotransmitter transporters are involved in an expanded set of functional properties to the eukaryotic transporters. These functional properties are not shared by the bacterial homologs, which lack the structural elements that appeared later in evolution. However, mechanistic insights into some of the measured functional properties of the eukaryotic transporters that have been suggested to involve these structural elements are sparse or merely descriptive. Results. To learn how the structural elements added in evolution enable mechanisms of the eukaryotic transporters in ways not shared with their bacterial LeuT-like homologs, we focused on the human dopamine transporter (hDAT) as a prototype. We present the results of a study employing large-scale molecular dynamics simulations and comparative Markov state model analysis of experimentally determined properties of the wild-type and mutant hDAT constructs. These offer a quantitative outline of mechanisms in which a rich spectrum of interactions of the hDAT N-terminus and C-terminus contribute to the regulation of transporter function (e.g., by phosphorylation) and/or to entirely new phenotypes (e.g., reverse uptake (efflux)) that were added in evolution. Conclusions. The findings are consistent with the proposal that the size of eukaryotic neurotransmitter transporter termini increased during evolution to enable more functions (e.g., efflux) not shared with the bacterial homologs. The mechanistic explanations for the experimental findings about the modulation of function in DAT, the serotonin transporter, and other eukaryotic transporters reveal separate roles for the distal and proximal segments of the much larger N-terminus in eukaryotic transporters compared to the bacterial ones. The involvement of the proximal and distal segments — such as the role of the proximal segment in sustaining transport in phosphatidylinositol 4,5-bisphosphate-depleted membranes and of the distal segment in modulating efflux — may represent an evolutionary adaptation required for the function of eukaryotic transporters expressed in various cell types of the same organism that differ in the lipid composition and protein complement of their membrane environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Status of the Measurement of Neutrino-Electron Elastic Scattering in the NOvA Near Detector

Neutrino–electron elastic scattering is a purely leptonic process with a precisely calculable Standard Model cross section, providing an \textit{in situ} constraint on accelerator neutrino flux predictions. Using data collected with the NOvA Near Detector in forward horn current mode, we perform a measurement of neutrino–electron elastic scattering and apply a flux-constraint technique based on the reconstructed electron-energy spectrum. This approach improves the precision of the predicted $\nu_\mu$ flux and enhances the accuracy of near-detector cross-section measurements. The analysis also demonstrates a practical framework for flux constraints in current and future accelerator neutrino experiments.

Xiao, Yiwen [UC, Irvine (main)] (ORCID:00000001531↗

DOE OSTI2022

Structure and conformational dynamics of Clostridioides difficile toxin A

Clostridioides difficile toxin A and B (TcdA and TcdB) are two major virulence factors responsible for diseases associated with C. difficile infection (CDI). Here, we report the 3.18-Å resolution crystal structure of a TcdA fragment (residues L843–T2481), which advances our understanding of the complete structure of TcdA holotoxin. Our structural analysis, together with complementary single molecule FRET and limited proteolysis studies, reveal that TcdA adopts a dynamic structure and its CROPs domain can sample a spectrum of open and closed conformations in a pH-dependent manner. Furthermore, a small globular subdomain (SGS) and the CROPs protect the pore-forming region of TcdA in the closed state at neutral pH, which could contribute to modulating the pH-dependent pore formation of TcdA. A rationally designed TcdA mutation that trapped the CROPs in the closed conformation showed drastically reduced cytotoxicity. Taken together, these studies shed new lights into the conformational dynamics of TcdA and its roles in TcdA intoxication.

59 BASIC BIOLOGICAL SCIENCES↗