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DOE OSTI2021

Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties

We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes negligibly small and the Hubbard bands are well separated. Using dynamical mean-field theory and the numerical renormalization group as real-frequency impurity solver, we identify numerous fingerprints distinguishing Hundness from Mottness in the temperature dependence of various physical quantities. Furthermore, These include ARPES-type spectra, the local self-energy, static local orbital and spin susceptibilities, resistivity, thermopower, and lattice and impurity entropies. Our detailed description of the behavior of these quantities within the context of a simple model Hamiltonian will be helpful for distinguishing Hundness from Mottness in experimental and theoretical studies of real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Higher-order moments of the elliptic flow distribution in PbPb collisions at $ \sqrt{s_{\textrm{NN}}}$ = 5.02 TeV

The hydrodynamic flow-like behavior of charged hadrons in high-energy lead-lead collisions is studied through multiparticle correlations. The elliptic anisotropy values based on different orders of multiparticle cumulants, v$_{2}${2k}, are measured up to the tenth order (k = 5) as functions of the collision centrality at a nucleon-nucleon center-of-mass energy of $ \sqrt{s_{\textrm{NN}}} $ = 5.02 TeV. The data were recorded by the CMS experiment at the LHC and correspond to an integrated luminosity of 0.607 nb$^{–1}$. A hierarchy is observed between the coefficients, with v$_{2}${2} > v$_{2}${4} ≳ v$_{2}${6} ≳ v$_{2}${8} ≳ v$_{2}${10}. Based on these results, centrality-dependent moments for the fluctuation-driven event-by-event v$_{2}$ distribution are determined, including the skewness, kurtosis and, for the first time, superskewness. Assuming a hydrodynamic expansion of the produced medium, these moments directly probe the initial-state geometry in high-energy nucleus-nucleus collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Excited-State Densities from Time-Dependent Density Functional Response Theory

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densities in real space obtained with different exchange-correlation functional approximations or how nonadiabatic approximations developed for energies of states of double-excitation character perform for their densities. Here we derive an expression directly in real space for the excited-state density, which includes the case of nonadiabatic kernels and consequently is able, for the first time, to yield densities of states of double-excitation character. Under some well-defined simplifications, we compare the performance of the local-density approximation and exact-exchange approximation, which are in a sense at the opposite extremes of the fundamental functional approximations, on local and charge-transfer excitations in one-dimensional model systems and show that the dressed Time-Dependent Density Functional Theory (TDDFT) approach gives good densities of double excitations.

approximation↗

DOE OSTI2020

Perturbation theory for modeling galaxy bias: validation with simulations of the Dark Energy Survey

We describe perturbation theory (PT) models of galaxy bias for applications to photometric galaxy surveys. We model the galaxy-galaxy and galaxy-matter correlation functions in configuration space and validate against measurements from mock catalogs designed for the Dark Energy Survey (DES). We find that an effective PT model with five galaxy bias parameters provides a good description of the 3D correlation functions above scales of 4 Mpc/$h$ and $z < 1$. Our tests show that at the projected precision of the DES-Year 3 analysis, two of the non-linear bias parameters can be fixed to their co-evolution values, and a third (the $k^2$ term for higher derivative bias) set to zero. The agreement is typically at the 2 percent level over scales of interest, which is the statistical uncertainty of our simulation measurements. To achieve this level of agreement, our {\it fiducial} model requires using the full non-linear matter power spectrum (rather than the 1-loop PT one). We also measure the relationship between the non-linear and linear bias parameters and compare them to their expected co-evolution values. We use these tests to motivate the galaxy bias model and scale cuts for the cosmological analysis of the Dark Energy Survey; our conclusions are generally applicable to all photometric surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Measurement of the Sensitivity of Two-Particle Correlations in $\mathcal{pp}$ Collisions to the Presence of Hard Scatterings

A key open question in the study of multiparticle production in high-energy pp collisions is the relationship between the “ridge”—i.e., the observed azimuthal correlations between particles in the underlying event that extend over all rapidities—and hard or semihard scattering processes. In particular, it is not known whether jets or their soft fragments are correlated with particles in the underlying event. To address this question, two-particle correlations are measured in pp collisions at $\sqrt{s}$=13 TeV using data collected by the ATLAS experiment at the LHC, with an integrated luminosity of 15.8 pb -1 , in two different configurations. In the first case, charged particles associated with jets are excluded from the correlation analysis, while in the second case, correlations are measured between particles within jets and charged particles from the underlying event. Second-order flow coefficients, v2, are presented as a function of event multiplicity and transverse momentum. These measurements show that excluding particles associated with jets does not affect the measured correlations. Moreover, particles associated with jets do not exhibit any significant azimuthal correlations with the underlying event, ruling out hard processes contributing to the ridge.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Description of the Three-Dimensional Large-Scale Forcing Data from the 3D Constrained Variational Analysis (VARANAL3D)

This technical report introduces a Three-Dimensional Constrained Variational Analysis (3DCVA) (Tang and Zhang 2015) and its product of three-dimensional large-scale forcing data to drive single-column models (SCM), cloud-resolving models (CRM), and large-eddy simulation (LES) models, and to evaluate model results. The 3DCVA algorithm is an extension of the original 1D constrained variational analysis (1DCVA) (Zhang and Lin 1997, Zhang et al. 2001). The three-dimensional structure of the forcing data allows studies of spatial variation of the large-scale forcing fields and tests of physical parameterizations across scales. In the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility, the 3D forcing data are assigned the datastream name varanal3d. In this technical report, 3DCVA will be used to refer to the algorithm, while VARANAL3D will be used to refer to the data product.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Graphitic Aza-Fused π-Conjugated Networks: Construction, Engineering, and Task-Specific Applications

2D π-conjugated networks linked by aza-fused units represent a pivotal category of graphitic materials with stacked nanosheet architectures. Extensive efforts have been directed at their fabrication and application since the discovery of covalent triazine frameworks (CTFs). Besides the triazine cores, tricycloquinazoline and hexaazatriphenylene linkages are further introduced to tailor the structures and properties. Diverse related materials have been developed rapidly, and a thorough outlook is necessitated to unveil the structure–property–application relationships across multiple subcategories, which is pivotal to guide the design and fabrication toward enhanced task-specific performance. Herein, the structure types and development of related materials including CTFs, covalent quinazoline networks, and hexaazatriphenylene networks, are introduced. Advanced synthetic strategies coupled with characterization techniques provide powerful tools to engineer the properties and tune the associated behaviors in corresponding applications. Case studies in the areas of gas adsorption, membrane-based separation, thermo-/electro-/photocatalysis, and energy storage are then addressed, focusing on the correlation between structure/property engineering and optimization of the corresponding performance, particularly the preferred features and strategies in each specific field. In the last section, the underlying challenges and opportunities in construction and application of this emerging and promising material category are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Polymer Waste Valorization into Advanced Carbon Nanomaterials for Potential Energy and Environment Applications

The rise in universal population and accompanying demands have directed toward an exponential surge in the generation of polymeric waste. The estimate predicts that world-wide plastic production will rise to ≈590 million metric tons by 2050, whereas 5000 million more tires will be routinely abandoned by 2030. Handling this waste and its detrimental consequences on the Earth's ecosystem and human health presents a significant challenge. Converting the wastes into carbon-based functional materials viz. activated carbon, graphene, and nanotubes is considered the most scientific and adaptable method. Herein, this world provides an overview of the various sources of polymeric wastes, modes of build-up, impact on the environment, and management approaches. Update on advances and novel modifications made in methodologies for converting diverse types of polymeric wastes into carbon nanomaterials over the last 5 years are given. A remarkable focus is made to comprehend the applications of polymeric waste-derived carbon nanomaterials (PWDCNMs) in the CO 2 capture, removal of heavy metal ions, supercapacitor-based energy storage and water splitting with an emphasis on the correlation between PWDCNMs' properties and their performances. In conclusion, this review offers insights into emerging developments in the upcycling of polymeric wastes and their applications in environment and energy.

36 MATERIALS SCIENCE↗

DOE OSTI2025

New Dimension in Ab Initio Electronic Structure Theory: Temperature, Pressure, and Chemical Potential

Ab initio electronic structure theory has transformed gas-phase molecular science with its predictive ability. In the attempt to bring such predictive ability to macroscopic systems and condensed matter, the theory must integrate quantum mechanics with statistical thermodynamics, so that thermodynamic functions such as free energy, internal energy, entropy, and chemical potentials are computed as functions of temperature in a systematically converging series of approximations. Here, a general, versatile strategy of elevating ab initio electronic structure theory to nonzero temperatures is introduced and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2020

Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters

The enhancement mechanism due to the molecule-surface chemical interaction in surface-enhanced Raman scattering (SERS) has been characterized using a theoretical approach based on time dependent density functional theory. This includes a systematic study of the chemical mechanism (CM) to the SERS enhancement for halogen substituted benzenethiols interacting with a silver cluster. Changing the halogen on benzenethiol enables us to systematically modulate interactions between the benzenethiol ring and the metal cluster. We observe a decrease in the CM enhancement factor with an increase in atomic number of the halogen for para- substitutions. For meta- substitutions, there is no such trend. However, the results scale linearly with the Hammett parameters for both meta and para halogens, which provides an important predictive tool for interpreting chemical enhancements. We also study the effect of solvation on the CM, showing that there is a systematic increase in enhancement with increasing solvent dielectric constant. As a result, the correlation of CM with other properties, such as the amount of charge transfer between adsorbate and metal, or the excitation energies of charge transfer states, is much less predictive than the Hammett parameter correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Directional dependence of the event-by-event neutron-γ multiplicity correlations in 252 Cf(sf)

We differentiate the event-by-event n-γ multiplicity data from 252 Cf(sf) with respect to the energies of the emitted particles as well as their relative angles of emission. We determine that neutron emission enhances γ-ray emission around 0:7 and 1:2 MeV, but the only directional alignment was observed for E γ ≤ 0:7 MeV and tended to be parallel and antiparallel to neutrons emitted in the same event. The emission of γ rays at other energies was determined to be nearly isotropic. The presence of the emission and alignment enhancements is explained by positive correlations between neutron emission and quadrupole γ-ray emission along rotational bands in the de-exciting fragments. This observation corroborates the hypothesis of positive correlations between the angular momentum of a fragment and its intrinsic excitation energy. The results of this work are especially relevant in view of the recent theoretical and experimental interest in the generation of angular momentum in fission. Specifically, we have determined an alignment of the fragments angular momenta in a direction perpendicular to the direction of motion. We interpret the lack of n-γ angular correlations for fission fragments near closed shells as a weakening of the alignment process for spherical nuclei. Lastly, we have observed that statistical γ rays are emitted isotropically, indicating that the average angular momentum removed by this radiation is small. These results, and the analysis tools presented in this work, represent a stepping stone for future analysis of n-γ emission correlations and their connection to angular momentum properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Carbon-Based Quantum Information Science with Symmetry Protected Topological States (Final Report, DOE-BES award DE-SC0023105)

This research program established the scientific foundation for the rational, bottom-up design, synthesis, isolation, and investigation of symmetry-protected topological (SPT) electron spin qubits embedded in graphene nanoribbons (GNRs). The work focused on integrating atomically precise low-dimensional carbon nanostructures with emerging quantum logic architectures, providing a pathway toward scalable quantum materials for next-generation computing and sensing technologies. A central component of the program was the elucidation of fundamental relationships between real-space molecular architecture, local spin density distributions, electronic band dispersion, and energy level alignment in atomically precise GNR systems. These correlations define key operational parameters of SPT qubits and were systematically investigated to establish quantitative benchmarks against established molecular and solid-state spin qubit platforms. Attention was given to properties critical for quantum device performance, e.g. decoherence times, spectral sharpness of energy transitions, and tunable exchange interactions between spin states. The research demonstrated that these parameters can be engineered with atomic precision through scalable bottom-up synthetic strategies. Theory-guided design played a central role in identifying candidate structures hosting topologically protected spin states. Experimental validation was performed using both ensemble measurements and single-molecule characterization. In addition to advances in quantum materials synthesis, the program developed and applied spin-sensitive scanning probe microscopy techniques capable of directly probing quantum states and dynamic processes with atomic-scale spatial resolution. These capabilities enabled direct observation and characterization of quantum structures at the single-atom level. While the research activities were primarily hypothesis-driven fundamental investigations, the program adopted a comprehensive materials-by-design framework aimed at translating scientific discoveries into technological concepts compatible with scalable and intelligent manufacturing approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A fast reduced model for a shell-and-tube based latent heat thermal energy storage heat exchanger and its application for cost optimal design by nonlinear programming

Numerical simulation of latent heat thermal energy storage (LHTES) systems plays a fundamental role in studying the physical process and guiding the engineering design. Discretization of the PDEs describing the nonlinear solidification/melting process of phase change materials (PCMs) leads to a large-scale complex dynamics system, where the system behavior depends on a set of parameters. In a design setting, repeated model evaluations are required over the set of parameters results in significant computational burden. In this paper, an explicit analytic solution was built for the propagation of the solidification front in a cylindrical coordinate. The analytic solution approach is further employed to develop a low computational reduced model (RM) as a module for a shell-and-tube based LHTES heat exchanger. The levelized Cost of Energy (LCOE) is used as a design metric and the RM model is used to apply system-level constraints in the nonlinear programming formulation that facilitates efficient global optimal design of the PCM properties, flow conditions and tube geometries. The use of LCOE as the design metric prevents over design of the heat transfer rate and also establishes a fair ground for evaluation of different thermal storage technologies and their integrated applications with other systems. Optimal results showed that a higher effectiveness results in a higher LCOE; the velocity of the HTF and the length of the channel are highly correlated with each other; both larger PCM latent energy and conductivity result in lower LCOE.

25 ENERGY STORAGE↗

DOE OSTI2025

Azimuthal correlation anisotropies in p + p collisions simulated using Pythia

Stimulated by a keen interest in possible collective behavior in high-energy proton-proton and proton-nucleus collisions, we study two-particle angular correlations in pseudorapidity and azimuthal differences in simulated p + p interactions using the Pythia 8 event generator. Multi-parton interactions and color connection are included in these simulations, which have been perceived to produce collectivity in final-state particles. Meanwhile, contributions from genuine few-body nonflow correlations, not of collective flow behavior, are known to be severe in these small-system collisions. We present our Pythia correlation studies pedagogically and report azimuthal harmonic anisotropies analyzed using several methods. We observe anisotropies in these Pythia simulated events qualitatively and semi-quantitatively, similar to experimental data. Furthermore, our findings highlight the delicate nature of azimuthal anisotropies in small-system collisions and provide a benchmark that can aid in improving data analysis and interpreting experimental measurements in small-system collisions.

Pythia↗

DOE OSTI2023

On falling film evaporator – A review of mechanisms and critical assessment of correlation on a horizontal tube bundle with updated development

Optimization of the energy efficiency and reduction of the greenhouse gas emission for the heat pump system is imperative to meet the net-zero goals at 2050. Chillers with falling film evaporator design not only possess better system performance but also contain less refrigerant inventory. Hence, accurate prediction of the evaporator performance is pivotal especially when charged with low-GWP refrigerant. Here, the study reviews the correlations for falling film evaporator with a horizontal tube bundle configuration. The major efforts of this study include four tasks: (a) literature review of the experimental studies and available empirical correlations; (b) comprehensive discussion of the falling film evaporation heat transfer mechanism; (c) development of a new rationally based correlation based on available literature; and (d) comparison of different correlations based on the existing data. The collected data includes 4114 data points from 8 sources, 6 refrigerants (R-600a, R-290, R-245fa, R-134a, R-1234ze(E), R-123), 5 types of the tubes (Plain, Turbo-GII-HP, GEWA-B, Low-fin, High-Flux), liquid Weber number from 2.2 × 10 –6 to 0.7, imposed vapor Weber number from 0 to 37.2, heat flux from 2.5 to 151.5 kW/m 2 , and film Reynolds number from 1 to 3159.8. The new correlation gives a MAD of 28.3%, and an R 2 of 0.86. Yet, the developed correlation considers various heat transfer mechanisms, including the transition point from falling film evaporation to the nucleate boiling, local evaporation, dry-out, mist flow, imposed flow, and enhanced tube effects.

42 ENGINEERING↗

DOE OSTI2026

Investigation of low-energy particle remnants in high-energy collisions at the LHC with a skipper-CCD detector

We deployed the Mobile Skipper Testing Apparatus ∼33 m away from the Compact Muon Solenoid collision point, the first skipper-CCD detector probing low-energy particles produced in high-energy collisions at the Large Hadron Collider. In this work, we search for beam-related events using data collected in 2024 during beam-on and beam-off periods. The dataset corresponds to integrated luminosities of 113.3 fb −1 and 1.54 nb −1 for the proton-proton and Pb-Pb collision periods, respectively. We report observed event rates in a model-independent framework across two ionization regions: ≤ 20⁢𝑒 − and > 20⁢𝑒 − . For the low-energy region, we perform a likelihood analysis to test the null hypothesis of no beam-correlated signal. We found no significant correlation during proton-proton and Pb-Pb collisions. For the high-energy region, we present the energy spectra for both collision periods and compare event rates for images with and without luminosity. We observe a slight increase in the event rate following the Pb-Pb collisions, coinciding with a rise in the single-electron rate, which will be investigated in future work. Using the low-energy proton-proton results, we place 95% confidence level constraints on the mass-millicharge parameter space of millicharged particles. Overall, the results in this work demonstrate the viability of skipper-CCD technology to explore new physics at high-energy colliders and motivate future searches with more massive detectors.

Cervantes-Vergara, Brenda A. [Fermi National Accel↗

DOE OSTI2025

The Distribution of Ultrahigh-energy Cosmic Rays along the Supergalactic Plane Measured at the Pierre Auger Observatory

Ultrahigh-energy cosmic rays are known to be mainly of extragalactic origin, and their propagation is limited by energy losses, so their arrival directions are expected to correlate with the large-scale structure of the local Universe. In this work, we investigate the possible presence of intermediate-scale excesses in the flux of the most energetic cosmic rays from the direction of the supergalactic plane region using events with energies above 20 EeV recorded with the surface detector array of the Pierre Auger Observatory up to 2022 December 31, with a total exposure of 135,000 km 2 sr yr. The strongest indication for an excess that we find, with a posttrial significance of 3.1σ, is in the Centaurus region, as in our previous reports, and it extends down to lower energies than previously studied. We do not find any strong hints of excesses from any other region of the supergalactic plane at the same angular scale. In particular, our results do not confirm the reports by the Telescope Array Collaboration of excesses from two regions in the Northern Hemisphere at the edge of the field of view of the Pierre Auger Observatory. With a comparable integrated exposure over these regions, our results there are in good agreement with the expectations from an isotropic distribution.

Abdul Halim, A. [Univ. of Adelaide, SA (Australia)↗

DOE OSTI2023

Fermi-LAT Detection of the Supernova Remnant G312.4-0.4 in the Vicinity of 4FGL J1409.1-6121e

Abstract Gamma-ray emission provides constraints on the nonthermal radiation processes at play in astrophysical particle accelerators. This allows both the nature of accelerated particles and the maximum energy that they can reach to be determined. Notably, it remains an open question to what extent supernova remnants contribute to the sea of Galactic cosmic rays. In the Galactic plane, at around 312° of Galactic longitude, Fermi-LAT observations show an extended source (4FGL J1409.1−6121e) around five powerful pulsars. This source is described by one large disk of 0.°7 radius with a high significance of 45σin the 4FGL-DR3 catalog. Using 14 yr of Fermi-LAT observations, we revisited this region with a detailed spectro-morphological analysis in order to disentangle its underlying structure. Three sources have been distinguished, including the supernova remnant G312.4−0.4 whose gamma-ray emission correlates well with the shell observed at radio energies. The hard spectrum detected by the LAT, extending up to 100 GeV without any sign of a cutoff, is well reproduced by a purely hadronic model.

Astronomy & Astrophysics↗