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DOE OSTI2025

The SRG/eROSITA All-Sky Survey: Constraints on the structure growth from cluster number counts

Recent advancements in methods used in wide-area surveys have demonstrated the reliability of the number density of galaxy clusters as a viable tool for precision cosmology. Beyond testing the current cosmological paradigm, cluster number counts can also be used to investigate the discrepancies currently affecting cosmological measurements. In particular, cosmological studies based on cosmic shear and other large-scale structure probes routinely find a value for the amplitude of the fluctuations in the universe S 8 = σ 8 (Ω m /0.3) 0.5 smaller than the one inferred from the primary cosmic microwave background. In this work, we investigate this tension by measuring structure evolution across cosmic time as probed by the number counts of massive halos with the first SRG/eROSITA All-Sky Survey cluster catalog in the western Galactic hemisphere, complemented with the overlapping Dark Energy Survey Year-3, Kilo-Degree Survey, and Hyper Suprime-Cam data for weak lensing mass calibration, by implementing two different parameterizations and a model-agnostic method. In the first model, we measured the cosmic linear growth index as γ = 1.19 ± 0.21, which is in tension with the standard value of γ = 0.55 but in good statistical agreement with other large-scale structure probes. The second model is a phenomenological scenario in which we rescale the linear matter power spectrum at low redshift to investigate a potential reduction of structure formation, and it provided similar results. Finally, in a third strategy, we considered a standard ΛCDM cosmology, but we separated the cluster catalog into five redshift bins, measuring the cosmological parameters in each and inferring the evolution of the structure formation, finding hints of a reduction. Interestingly, the S 8 value inferred from the number counts of the cluster eRASS1 when we add a degree of freedom to the matter power spectrum recovers the value inferred by cosmic shear studies. The observed reduction in the growth rate or systematic uncertainties associated with various measurements may account for the discrepancy in the S 8 values suggested between cosmic shear probes and eROSITA cluster number counts and Planck CMB measurements.

cosmological parameters↗

DOE OSTI2025

Convective shells in the interior of Cepheid variable stars: Overshooting models based on hydrodynamic simulations

Context. Because Cepheid variable stars have long been used as a cosmic benchmark for scaling distances in our Galaxy and beyond, the accuracy of stellar evolution models for Cepheids have wide-reaching effects. However, our understanding of the dynamics in the interiors of these physically complex stars is limited. Aims. Our goal is to provide a detailed multi-dimensional picture of hydrodynamic convection and convective boundary mixing in the interior of Cepheids. Methods. Using the Modules for Experiments in Stellar Astrophysics (MESA), we studied the structure of intermediate-mass stars that cross the instability strip. Then, we performed two-dimensional hydrodynamic simulations of six stars with the fully compressible Multidimensional Stellar Implicit Code (MUSIC). Our simulations did not model the radial pulsations but focused on the interior structure of this family of stars. We developed and applied a new statistical analysis to examine convection and convective boundary mixing in the interior of these stellar simulations. Results. Based on a grid of MESA models, we demonstrated that a common structure for intermediate mass Cepheids includes an interior convective shell as well as a thin outer convective envelope. Using the extreme value theory approach to analyze our MUSIC simulation data, we found that overshooting above the convective shell fills the space between these convectively unstable layers. We developed a new statistical analysis that provides a clearer picture of how overshooting fills this layer; it also allowed us to formulate a detailed comparison between overshooting above and below the convective shell. Our analysis effectively decomposes the overshooting layer into two layers: a weak overshooting layer and a strong overshooting layer. Statistically, this is accomplished by decomposing the strongly non-Gaussian probability density function into a mixture of gamma distributions. Using our mixture model, we showed that the ratio of overshooting lengths above and below the convective shell depends directly on the radial extent of the convective shell as well as its depth in the star. We proposed a new form for the diffusion coefficient that addresses the need for overlapping overshooting layers between convective shells. We introduced the idea of a “super-mixing layer” where overshooting from both the convective shell and the convective envelope results in efficient mixing and could be viewed as merging the two adjacent convective zones.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Fast Rossi-alpha Measurements of Plutonium Using Organic Scintillators

In this work, Rossi-alpha measurements were simultaneously performed with a 3 He-based detection system and an organic scintillator-based detection system. The assembly is 15 kg of plutonium (93 wt% 239 Pu) reflected by copper and moderated by lead. The goal of Rossi-alpha measurements is to estimate the prompt neutron decay constant, alpha. Simulations estimate $k_{eff}$ = 0:624 and α = 52:3 ± 2:5 ns for the measured assembly. The organic scintillator system estimated α = 47:4 ± 2:0 ns, having a 9.37% error (though the 1.09 standard deviation confidence intervals overlapped). The 3 He system estimated α = 37 μs. The known slowing down time of the 3 He system is 35-40 μs, which means the slowing down time dominates and obscures the prompt neutron decay constant. Subsequently, the organic scintillator system should be used for assemblies with alpha much less than 35 μs.

3He↗

DOE OSTI2021

The Phase-2 Upgrade of the CMS Data Acquisition

The High Luminosity LHC (HL-LHC) will start operating in 2027 after the third Long Shutdown (LS3), and is designed to provide an ultimate instantaneous luminosity of 7:5 × 10$^{34}$ cm$^{-2}$ s$^{-1}$, at the price of extreme pileup of up to 200 interactions per crossing. The number of overlapping interactions in HL-LHC collisions, their density, and the resulting intense radiation environment, warrant an almost complete upgrade of the CMS detector. The upgraded CMS detector will be read out by approximately fifty thousand highspeed front-end optical links at an unprecedented data rate of up to 80 Tb/s, for an average expected total event size of approximately 8 - 10 MB. Following the present established design, the CMS trigger and data acquisition system will continue to feature two trigger levels, with only one synchronous hardware-based Level-1 Trigger (L1), consisting of custom electronic boards and operating on dedicated data streams, and a second level, the High Level Trigger (HLT), using software algorithms running asynchronously on standard processors and making use of the full detector data to select events for offline storage and analysis. The upgraded CMS data acquisition system will collect data fragments for Level-1 accepted events from the detector back-end modules at a rate up to 750 kHz, aggregate fragments corresponding to individual Level- 1 accepts into events, and distribute them to the HLT processors where they will be filtered further. Events accepted by the HLT will be stored permanently at a rate of up to 7.5 kHz. This paper describes the baseline design of the DAQ and HLT systems for the Phase-2 of CMS.

Badaro, Gilbert↗

DOE OSTI2022

Broadband Wide-Angle VElocity Selector (BWAVES) neutron spectrometer designed for the SNS Second Target Station

A recently proposed wide-angle velocity selector (WAVES) device for choosing the velocity of detected neutrons after they have been scattered by the sample paves the way for inverted geometry neutron spectrometers with continuously adjustable final neutron wavelength. BWAVES broadband inverted geometry spectrometer proposed for the Second Target Station at the Spallation Neutron Source at Oak Ridge National Laboratory is designed using WAVES to simultaneously probe dynamic processes spanning 4.5 decades in time (energy transfer). This makes BWAVES a uniquely flexible instrument which can be viewed as either a quasielasitc neutron scattering (QENS) spectrometer with a practically unlimited (overlapping with the vibrational excitations) range of energy transfers, or a broadband inelastic vibrational neutron spectrometer with QENS capabilities, including a range of accessible momentum transfer (Q) and a sufficiently high energy resolution at the elastic line. The new capabilities offered by BWAVES will expand the application of neutron scattering in ways not possible with existing neutron spectrometers.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Constraints on hadron resonance gas interactions via first-principles Lattice QCD susceptibilities

We investigate extensions of the Hadron Resonance Gas (HRG) Model beyond the ideal case by incorporating both attractive and repulsive interactions into the model. When considering additional states exceeding those measured with high confidence by the Particle Data Group, attractive corrections to the overall pressure in the HRG model are imposed. On the other hand, we also apply excluded-volume corrections, which ensure there is no overlap of baryons by turning on repulsive (anti)baryon-(anti)baryon interactions. We emphasize the complementary nature of these two extensions and identify combinations of conserved charge susceptibilities that allow us to constrain them separately. In particular, we find interesting ratios of susceptibilities that are sensitive to one correction and not the other. This allows us to constrain the excluded volume and particle spectrum effects separately. Analysis of the available lattice results suggests the presence of both the extra states in the baryonstrangeness sector and the repulsive baryonic interaction, with indications that hyperons have a smaller repulsive core than non-strange baryons. We note that these results are interesting for heavy-ion-collision systems at both the LHC and RHIC.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Data transfers for full core heterogeneous reactor high- fidelity multiphysics studies

Multiphysics simulations for nuclear reactor analysis are usually performed by resorting to operator splitting and fixed point iterations between single-physics solvers. This enables the separate solution of each physics, such as neutronics, fuel performance, and thermal hydraulics, on meshes tailored to the requirements of the respective numerical discretizations of the equations. As the equations are coupled, several fields must be transferred between single-physics solves. Projecting fields between meshes while preserving order of accuracy, conservation properties, and mapping non-overlapping geometries is a complex endeavor. This conference paper will present the transfers as implemented in MOOSE, which can handle arbitrary meshes, arbitrary mappings, conservation of integral quantities, and are made to scale with distributed simulations on both ends of the transfers. Their adequacy for advanced nuclear reactor multiphysics coupling is shown through examples and numerical studies.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Real-Time event reconstruction for Nuclear Physics Experiments using Artificial Intelligence

Charged track reconstruction is a critical task in nuclear physics experiments, enabling the identification and analysis of particles produced in high-energy collisions. Machine learning (ML) has emerged as a powerful tool for this purpose, addressing the challenges posed by complex detector geometries, high event multiplicities, and noisy data. Traditional methods rely on pattern recognition algorithms like the Kalman filter, but ML techniques, such as neural networks, graph neural networks (GNNs), and recurrent neural networks (RNNs), offer improved accuracy and scalability. By learning from simulated and real detector data, ML models can identify and classify tracks, predict trajectories, and handle ambiguities caused by overlapping or missing hits. Moreover, ML-based approaches can process data in near-real-time, enhancing the efficiency of experiments at large-scale facilities like the Large Hadron Collider (LHC) and Jefferson Lab (JLAB). As detector technologies and computational resources evolve, ML-driven charged track reconstruction continues to push the boundaries of precision and discovery in nuclear physics. In these proceedings, we highlight advancements in charged track identification leveraging Artificial Intelligence within the CLAS12 detector, achieving a notable enhancement in experimental statistics compared to traditional methods. Additionally, we showcase real-time event reconstruction capabilities, including the inference of charged particle properties, such as momentum, direction, and species identification, at speeds matching data acquisition rates. These innovations enable the extraction of physics observables directly from the experiment in real-time.

Gavalian, Gagik (ORCID:0000000267385457)↗

DOE OSTI2023

A Novel Partitioned Approach for Reduced Order Model—Finite Element Model (ROM-FEM) and ROM-ROM Coupling

Partitioned methods allow one to build a simulation capability for coupled problems by reusing existing single-component codes. In so doing, partitioned methods can shorten code development and validation times for multiphysics and multiscale applications. In this work, we consider a scenario in which one or more of the “codes” being coupled are projection-based reduced order models (ROMs), introduced to lower the computational cost associated with a particular component. We simulate this scenario by considering a model interface problem that is discretized independently on two non-overlapping subdomains. Here we then formulate a partitioned scheme for this problem that allows the coupling between a ROM “code” for one of the subdomains with a finite element model (FEM) or ROM “code” for the other subdomain. The ROM “codes” are constructed by performing proper orthogonal decomposition (POD) on a snapshot ensemble to obtain a low-dimensional reduced order basis, followed by a Galerkin projection onto this basis. The ROM and/or FEM “codes” on each subdomain are then coupled using a Lagrange multiplier representing the interface flux. To partition the resulting monolithic problem, we first eliminate the flux through a dual Schur complement. Application of an explicit time integration scheme to the transformed monolithic problem decouples the subdomain equations, allowing their independent solution for the next time step. We show numerical results that demonstrate the proposed method’s efficacy in achieving both ROM-FEM and ROM-ROM coupling.

de Castro, Amy↗

DOE OSTI2020

Crossed beam energy transfer in the presence of laser speckle ponderomotive self-focusing and nonlinear sound waves

Crossed beam energy transfer, CBET, is investigated by taking into account the speckle structure of smoothed laser beams that overlap in a plasma with an inhomogeneous flow profile. Using the two-dimensional simulation code Harmony, it is shown how ponderomotive self-focusing of laser speckles in crossing beams can significantly affect the transfer of energy from one beam to the other. The role of plasma flow in speckle self-focusing is investigated and revisited, in particular its consequences in terms of redirection and increasing angular spread of the laser beams due to beam bending and plasma-induced smoothing, respectively. In close-to-sonic flow, the onset of self-focusing in the beam speckle structure occurs at considerably lower beam intensities than expected for the case without flow. CBET and speckle self-focusing can, hence, occur together when two crossed beams with equal frequency resonantly exchange energy via their ponderomotively driven density perturbations flowing with sound speed. From the simulations, it is found that consequences of ponderomotive self-focusing can be expected above an average intensity threshold scaling as $I_L~ 2 × 10^{14} W cm^{-2}(λ_0/1 μm)^{-2}(T_e/ keV)$, with an impact on the spatial and temporal coherence of the transmitted light. The density perturbations due to the ponderomotive force of the crossing beams can locally be enhanced in self-focusing speckles, partly leading to shock-like structures. These structures eventually increase the effect of plasma-induced smoothing and are at the origin of the stronger angular spread.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

NMR studies of the ground states of Ni 50-x Co x Mn 35 In 15 (x=1, 2.5) and Ni 45 Co 5 Mn 37 In 13 Heusler alloys

Three temperature-induced phase transitions at T=T 1 , T M /T A , and T C , related to the ferromagnetic order of the martensitic phase (FMMP), martensitic (structural) transitions (MT), and the ferromagnetic order of the austenitic phase (FMAP), respectively, have been observed in the off-stoichiometric Heusler alloys, Ni 50-x Co x Mn 35 In 15 (x=1, 2.5) and Ni 45 Co 5 Mn 37 In 13 . In this work, the phase transitions temperatures are found to be depended on alloy composition. A kinetic arrest of the AP was observed for Ni 47.5 Co 2.5 Mn 35 In 15 in the magnetization measurements during field-cooling cycle (FCC) at 50 kOe. Depending upon the cooling protocols, ZFC and FCC (at H = 50 kOe), two different ground states of the alloys can be found in Ni 47.5 Co 2.5 Mn 35 In 15 and Ni 45 Co 5 Mn 37 In 13 alloys. The ground states (T=4.2 K and external field H=0) of the alloys was found to be characterized by three main line: two, partially overlapping, at higher frequencies (300-450 MHz), most likely corresponding of manganese resonance lines and one at lower frequency at about 200 MHz. A significant shift in the spectrum of Ni 45 Co 5 Mn 37 In 13 by about 100 MHz to higher frequencies was observed. The correlation of magnetizations obtained from magnetic moment and NMR studies is discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Full waveform analysis for high pressure ultrasonic measurement

In this paper we report a data analysis protocol for ultrasonic velocity measurements carried out in a synchrotron x-ray facility based multi-anvil high-pressure apparatus. Synthetic ultrasonic signals for the time period between echoes from the two ends of the sample assembly are created with a few simple parameters as the echo waveform is modeled by the first echo from the anvil-assembly boundary. Each echo is modeled as a delta function with an amplitude and arrival time and convolved with this waveform. The final waveform, fit to the data, enables analysis of signals with overlapped echoes as they are common in small cell assemblies and high pressure.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Simulation of Alfvénic avalanche onset in NSTX

In some tokamak discharges, a number of Alfvén eigenmodes (AEs) have been observed to cause a large-scale collapse of the high energy particle distribution, a phenomenon referred to as an avalanche. We examine the necessary conditions for an avalanche using the available experimental information from NSTX on the equilibrium and mode properties for two cases, one with a measurable but benign AE activity and one with an AE activity leading up to an avalanche. To produce an avalanche, the modes present in the discharge must possess resonances that can overlap with a modest increase in instability magnitude, providing a path to global particle stochastic motion. In this paper, we find that the modes present in the avalanche-free discharge do not provide such a path even at a very large amplitude. During the discharge which subsequently produces an avalanche, the high energy population is growing and the Alfvén frequency is dropping due to increasing density, and we find that both these changes, producing a small increased drive or an increased resonance width for the Alfvén modes, can lead in this case to uncontrolled mode growth and large-scale beam particle loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Natural orbitals are often used to achieve a more compact representation of correlated wave-functions. Using natural orbitals computed as eigenstates of the virtual–virtual block of the state density matrix instead of the canonical Hartree–Fock orbitals results in smaller errors when the same fraction of virtual space is frozen. This strategy, termed frozen natural orbital (FNO) approach, is effective in reducing the cost of regular coupled-cluster (CC) calculations and some multistate methods, such as EOM-IP-CC (equation-of-motion CC for ionization potentials). This contribution extends the FNO approach to the EOM-SF-CC ansatz (EOM-CC with spin-flip). In contrast to EOM-IP-CCSD, EOM-SF-CCSD relies on high-spin open-shell references. Using FNOs computed for an open-shell reference leads to an erratic behavior of the EOM-SF-CC energies and properties due to an inconsistent truncation of the α and β orbital spaces. A general solution to problems arising in the EOM-CC calculations utilizing open-shell references, termed OSFNO (open-shell FNO), is proposed. Furthermore, by means of singular value decomposition (SVD) of the overlap matrix of the α and β orbitals, the OSFNO algorithm identifies the corresponding orbitals and determines virtual orbitals corresponding to the singly occupied space. This is followed by SVD of the singlet part of the state density matrix in the remaining virtual orbital subspace. The so-computed FNOs preserve the spin purity of the open-shell orbital subspace to the extent allowed by the original reference, thus facilitating a safe truncation of the virtual space. The performance of OSFNO is benchmarked for selected diradicals and triradicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Ti- and Fe-related charge transition levels in $β$ – Ga 2 O 3

Here, deep-level transient spectroscopy measurements on $β$ – Ga 2 O 3 crystals reveal the presence of three defect signatures labeled $E$ 2a , $E$ 2b , and $E$ 3 with activation energies at around 0.66 eV, 0.73 eV, and 0.95 eV below the conduction band edge. Using secondary ion mass spectrometry, a correlation between the defect concentration associated with $E$ 3 and the Ti concentration present in the samples was found. Particularly, it is found that $E$ 3 is the dominant Ti-related defect in $β$ – Ga 2 O 3 and is associated with a single Ti atom. This finding is further corroborated by hybrid functional calculations that predict Ti substituting on an octahedral Ga site, denoted as Ti GaII , to be a good candidate for $E$ 3 . Moreover, the deep level transient spectroscopy results show that the level previously labeled $E$ 2 and attributed to Fe substituting on a gallium site (FeGa) consists of two overlapping signatures labeled E2a and E2b. We tentatively assign $E$ 2a and $E$ 2b to Fe substituting for Ga on a tetrahedral or an octahedral site, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Thermal boundary conductance between high thermal conductivity boron arsenide and silicon

Thermal boundary conductance (TBC) is important for heat dissipation in light-emitting diodes (LEDs). In this study, we predicted the TBC between the high thermal conductivity boron arsenide (BAs) and silicon (Si) by nonequilibrium molecular dynamics (MD) simulations. From the thermal conductivity accumulation function with respect to phonon frequency, the dominant phonon frequencies for heat conduction in BAs are extremely different from those in Si. However, our nonequilibrium MD simulations indicated that the TBC of the BAs/Si interface was still high compared to most other interfaces, even though there was a major frequency mismatch in the thermal conductivity accumulation function between BAs and Si. The primary reason for the high TBC is the overlap of phonon density of states between BAs and Si in the frequency range of 5–8 THz. The range of predicted TBC of the BAs/Si interface was between 200 and 300 MW/m2 K in the temperature range of 300–700 K, and the values of the TBC were not sensitive to the temperature. We also found that the TBCs in Si/BAs and Si/Ge interfaces were close to each other considering the simulation uncertainty. This work indicates BAs as an excellent material for heat dissipation across the interfaces.

Wei, Zhiyong (ORCID:000000018686451X)↗

DOE OSTI2020

Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg Hamiltonians

Effective Hamiltonians, which are commonly used for fitting experimental observables, provide a coarse-grained representation of exact many-electron states obtained in quantum chemistry calculations; however, the mapping between the two is not trivial. In this contribution, we apply Bloch’s formalism to equation-of-motion coupled-cluster (EOM-CC) wave functions to rigorously derive effective Hamiltonians in the Bloch’s and des Cloizeaux’ forms. We report the key equations and illustrate the theory by application to systems with two or three unpaired electrons, which give rise to electronic states of covalent and ionic characters. We show that the Hubbard and Heisenberg Hamiltonians can be extracted directly from the so-obtained effective Hamiltonians. By establishing a quantitative connection between many-body states and simple models, the approach facilitates the analysis of the correlated wave functions. We propose a simple diagnostic for assessing the validity of the model space choice based on the overlaps between the target- and model-space states. Finally, artifacts affecting the quality of electronic structure calculations such as spin contamination are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Nematic superconductivity in a one-dimensional system of massless fermions

The superconducting properties of the one-dimensional model of “relativistic” fermions with attraction generated by antiferromagnetic (Heisenberg) pair superexchange spin interaction are studied. Namely, we demonstrate that such a pairing in this system takes place in the nematic channel, with extended s-wave symmetry, where the attraction between fermions mostly takes place when the fermions occupy the nearest sites. It is demonstrated, that the zero-temperature properties of such a system are rather different from the “standard” case of superconductivity with local attraction. For instance, the order parameter has an unusual helical momentum dependence, ∼e −ika ⁠, where a is the lattice parameter and the dependence of the gap on doping has a bell shape, qualitatively similar to cuprate high-T c superconductors. Finally, the smooth transition from the overlapping pair to the local pair regime (or BCS–BEC crossover) in the nematic phase takes place at much lower values of doping as compared to the local pairing case, i.e., the “relativistic 1D” nematic superconductor is much less “friendly” to the local pairs. In conclusion, we also discuss the possible relation of the properties of this model to the superconducting properties of twisted graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗