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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Remote sensing of Earth Terrain

The Mueller matrix and polarization covariance matrix for polarimetric radar systems were studied. The clutter is modelled by a layer of random permittivity, described by a three dimensional correlation function, with variance, and horizontal and vertical correlation lengths. This model is applied, using the wave theory with Born approximations carried to the second order, to find the backscattering elements of the polarimetric matrices. It is found that 8 out of 16 elements of the Mueller matrix are identically zero, corresponding to a covariance matrix with four zero elements. Theoretical predictions are matched with experimental data for vegetation fields. A general mixing formula is derived for discrete scatterers immersed in a host medium. The inclusion particles are assumed to be ellipsoidal. The electric field inside the scatterers is determined by quasistatic analysis, assuming the diameter of the inclusion particles to be much smaller than the wavelength. The results are applicable to general multiphase mixtures.

Kong, J. A.↗
NASA NTRS1986

Radar scene generation for tactical decision aids

The Mueller matrix and polarization covariance matrix for polarimetric radar systems was studied. The clutter was modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. This model was applied, using the wave theory with Born approximations carried to the second order, to find the backscattering elements of the polarimetric matrices. Theoretical predictions are matched with experimental data for vegetation fields. The strong fluctuation theory was used to derive the backscattering cross sections. A two-layer anisotropic random medium model was developed for the active and passive microwave remote sensing of ice fields. A three-layer random medium model was adopted to study the volume scattering effects for the active and passive microwave remote sensing of snow-covered ice fields.

Kong, J. A.↗
NASA NTRS1987

Theoretical models for polarimetric radar clutter

The Mueller matrix and polarization covariance matrix are described for polarimetric radar systems. The clutter is modeled by a layer of random permittivity, described by a three-dimensional correlation function, with variance, and horizontal and vertical correlation lengths. This model is applied, using the wave theory with Born approximations carried to the second order, to find the backscattering elements of the polarimetric matrices. It is found that 8 out of 16 elements of the Mueller matrix are identically zero, corresponding to a covariance matrix with four zero elements. Theoretical predictions are matched with experimental data for vegetation fields.

Borgeaud, M.↗
DOE OSTI2026

Trigonometric continuous-variable gates and hybrid quantum simulations of the sine-Gordon model

Hybrid qubit-qumode quantum computing platforms provide a natural setting for simulating interacting bosonic quantum field theories. However, existing continuous-variable gate constructions rely predominantly on polynomial functions of canonical quadratures. In this work, we introduce a complementary universality paradigm based on trigonometric continuous-variable gates, which enable a Fourier-like representation of bosonic operators and are particularly well suited for periodic and non-perturbative interactions. We present an ancilla-based framework for implementing trigonometric gates with arguments given by arbitrary Hermitian functions of qumode quadratures. The protocol yields unitary gates deterministically, and non-unitary gates through probabilistic post-selection. As a concrete application, we develop a hybrid qubit-qumode quantum simulation of the lattice sine-Gordon model. Using these gates, we prepare ground states via quantum imaginary-time evolution, simulate real-time dynamics, compute time-dependent vertex two-point correlation functions, and extract quantum kink profiles under topological boundary conditions. Our results demonstrate that trigonometric continuous-variable gates provide a physically natural framework for simulating interacting field theories on near-term hybrid quantum hardware, while establishing a parallel route to universality beyond polynomial gate constructions. We expect that the trigonometric gates introduced here to find broader applications, including quantum simulations of condensed matter systems, quantum chemistry, and biological models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Short-term time variability of Cygnus X-1

Autocorrelation functions, power-density spectra, and cross-correlation functions were calculated for 71 observations of Cyg X-1 by the Uhuru satellite. The average autocorrelation function and power-density spectrum were found to be independent of energy and consistent with a shot-noise source with a characteristic time constant of 0.45 s. The data in different energy bands were found to be 100 percent correlated.

Weisskopf, M. C.↗
DOE OSTI2024

Multiplicity and transverse momentum dependence of charge-balance functions in pPb and PbPb collisions at LHC energies

Measurements of the charge-dependent two-particle angular correlation function in proton-lead (pPb) collisions at a nucleon-nucleon center-of-mass energy of $\sqrt{s_{NN}}$ = 8.16 TeV and lead-lead (PbPb) collisions at $\sqrt{s_{NN}}$ = 5.02 TeV are reported. The pPb and PbPb data sets correspond to integrated luminosities of 186 nb -1 and 0.607 nb -1 , respectively, and were collected using the CMS detector at the CERN LHC. The charge-dependent correlations are characterized by balance functions of same- and opposite-sign particle pairs. The balance functions, which contain information about the creation time of charged particle pairs and the development of collectivity, are studied as functions of relative pseudorapidity (Δη) and relative azimuthal angle (Δφ), for various multiplicity and transverse momentum (p T ) intervals. A multiplicity dependence of the balance function is observed in Δη and Δφ for both systems. The width of the balance functions decreases towards high-multiplicity collisions in the momentum region < 2 GeV, for pPb and PbPb results. Integrals of the balance functions are presented in both systems, and a mild dependence of the charge-balancing fractions on multiplicity is observed. No multiplicity dependence is observed at higher transverse momentum. The data are compared with HYDJET, HIJING, and AMPT generator predictions, none of which capture completely the multiplicity dependence seen in the data. The comparison of results with different center-of-mass energies suggests that the balance functions become narrower at higher energies, which is consistent with the idea of delayed hadronization and the effect of radial flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

The 3D clustering of Lyman Alpha Emitters measured with DESI

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

Ebina, H. [UC, Berkeley; LBL, Berkeley] (ORCID:000↗
DOE OSTI2024

Efficient real space formalism for hybrid density functionals

We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn–Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.

Chemistry↗
DOE OSTI2024

Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional

We conducted a study on the performance of the local hybrid exchange-correlation functional PBE0r for a set of 95 experimentally-characterized iron spin crossover (SCO) complexes. The PBE0r functional is a variant of PBE0 where the exchange correction is restricted to on-site terms formulated within the basis of local orbitals. We determine the free parameters of the PBE0r functional against experimental data and other hybrid functionals. With a Hartree-Fock (HF) exchange factor of 4%, the PBE0r functional accurately reproduces the electronic and free energy trends predicted in prior DFT studies for these 95 complexes using the B3LYP functional. Larger values of HF exchange stabilize high-spin states. The PBE0r-predicted bond lengths tend to exceed the experimental bond lengths, and bond lengths are less sensitive to HF exchange. The predicted SCO transition temperatures T 1/2 from PBE0r correlate moderately with the experimental transition temperatures, showing a slight improvement compared to the previous modB3LYP-predicted T 1/2 . Furthermore, this study suggests the PBE0r functional as computationally cost-effective and offers the possibility of simulating larger complexes with accuracy comparable to other global hybrid functionals, provided the HF exchange parameter is carefully optimized.

25 ENERGY STORAGE↗
DOE OSTI2026

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA through an optimized choice of reference orbitals and energy components, rather than a modification of the RPA correlation functional itself. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation energy, which is then scaled by a constant. Comprehensive benchmarks across molecules, bulk solids, and surface systems demonstrate that optRPA26 consistently achieves high accuracy, with mean absolute errors of 0.05 eV for W4-11-RE reaction energies, 0.07 eV for cohesive energies, 0.09 eV for metal oxide formation energies, 0.11–0.12 eV for adsorption of small molecules on metals, and 0.06 eV for adsorption on oxides. In addition, optRPA26 correctly captures phase stability in metal oxides and magnetic metals. The optRPA26 approach can be run using standard RPA implementations, highlighting its potential as a general-purpose reference method that can accurately capture covalent, ionic, metallic, and van der Waals bonding in molecules, solids, and interfaces.

Adsorption↗
DOE OSTI2025

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals

We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intra- and intermolecular) noncovalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to today's best reference values; redundant or low-quality points were removed, and many new, property-focused sets were added. Testing 29 popular density functional approximations (DFAs) confirms the expected Jacob's-ladder hierarchy overall but also reveals notable exceptions: functional performance for frequencies and electric-field properties correlates poorly with that for other ground-state energetics. ωB97M-V and ωB97X-V are the most balanced hybrid meta-GGA and hybrid GGA, respectively; B97M-V and revPBE-D4 lead the meta-GGA and GGA classes. Double hybrids lower mean errors by about 30% versus their hybrid analogues but demand careful frozen-core, basis set, and spin contamination treatment. GSCDB137 offers a comprehensive, openly documented platform for rigorous validation of DFA and universal machine learning potentials, and training of the next generation of exchange-correlation functionals.

Liang, Jiashu [University of California, Berkeley,↗
DOE OSTI2024

A Theoretical Benchmark of the Geometric and Optical Properties for 3d Transition Metal Nanoclusters via Density Functional Theory

Understanding structure–property relationships in atomically precise metal nanoclusters is vital in finding selective and tunable catalysts. Here, in this study, density functional theory (DFT) was used to benchmark seven exchange correlation functionals at different basis sets for 17 atomically precise nanoclusters against experimentally determined geometries, band gaps, and optical gaps. The set contains both monometallic and bimetallic clusters that possess at least two types of 3d transition metals (specifically, Cu, Ni, Fe, or Co). The benchmark highlights that PBE0 is a good functional to use regardless of the basis set, and Minnesota functionals do well with respect to specific metals. Further, while long-range corrected functionals overestimate band and optical gaps, they model absorption features better than the other considered functionals. The study additionally looks at the photoinduced hydrogen evolution reaction (HER) and the CO 2 reduction mechanism on nanoclusters reported from the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A new constraint on galaxy–halo connections of [O ii ] emitters via HOD modelling with angular clustering and luminosity functions from the Subaru HSC survey

ABSTRACT Establishing a robust connection model between emission-line galaxies (ELGs) and their host dark haloes is of paramount importance in anticipation of upcoming redshift surveys. We propose a novel halo occupation distribution (HOD) framework that incorporates galaxy luminosity, a key observable reflecting ELG star-formation activity, into the galaxy occupation model. This innovation enables prediction of galaxy luminosity functions (LFs) and facilitates joint analyses using both angular correlation functions (ACFs) and LFs. Using physical information from luminosity, our model provides more robust constraints on the ELG–halo connection compared to methods relying solely on ACF and number density constraints. Our model was applied to $\rm [O\, {\small II}]$-emitting galaxies observed at two redshift slices at $z=1.193$ and 1.471 from the Subaru Hyper Suprime-Cam PDR2. Our model effectively reproduces observed ACFs and LFs observed in both redshift slices. Compared to the established Geach et al. HOD model, our approach offers a more nuanced depiction of ELG occupation across halo mass ranges, suggesting a more realistic representation of ELG environments. Our findings suggest that ELGs at $z\sim 1.4$ may evolve into Milky-Way-like galaxies, as their inferred halo masses evolve accordingly based on the extended Press–Schechter formalism, highlighting their role as potential building blocks in galaxy formation scenarios. By incorporating the LF as a constraint linking galaxy luminosity to halo properties, our HOD model provides a more precise understanding of ELG-host halo relationships. Furthermore, this approach facilitates the generation of high-quality ELG mock catalogues for future surveys. As the LF is a fundamental observable, our framework is potentially applicable to diverse galaxy populations, offering a versatile tool for analysing data from next-generation galaxy surveys.

Ishikawa, Shogo (ORCID:0000000221184211)↗
DOE OSTI2025

Time-domain theory of transient heat conduction in the local limit

Ultrafast and nanoscale heat conduction demands a unified theoretical framework that rigorously bridges macroscopic transport equations with microscopic material properties derived from statistical physics. Existing empirical generalizations of Fourier's law often lack a solid microscopic foundation, failing to connect observed non-Fourier behavior with underlying atomic-scale mechanisms. In this work, we present a time-domain theory of transient heat conduction rooted in Zwanzig's statistical theory of irreversible processes. Central to this framework is the time-domain transport function $\overleftrightarrow{𝑍}$⁡(𝑡) defined through equilibrium time-correlation functions of heat fluxes. This function generalizes the conventional concept of steady-state thermal conductivity, governing the transition of conduction dynamics from onset second sound type wave propagation at finite speeds to diffusion-dominated behavior across broad temporal and spatial scales. Unlike phonon hydrodynamic models that rely on mesoscopic constructs such as phonon drift velocity, our approach provides a quantitative and microscopic description of intrinsic memory effects in transient heat fluxes and applies universally to bulk materials at any temperature or length scale. By integrating atomistic-scale first-principles calculations with continuum-level macroscopic equations, this framework offers a robust foundation for numerical simulations of transient temperature fields. Furthermore, it facilitates the interpretation and design of transient thermal grating experiments using nanometer-scale heat sources and ultrafast laser systems in the extreme ultraviolet and x-ray wavelength ranges, advancing our understanding of heat dissipation dynamics.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1992

The distribution of galaxies within the 'Great Wall'

The galaxy distribution within the 'Great Wall', the most striking feature in the first three 'slices' of the CfA redshift survey extension is examined. The Great Wall is extracted from the sample and is analyzed by counting galaxies in cells. The 'local' two-point correlation function within the Great Wall is computed and the local correlation length, is estimated 15/h Mpc, about 3 times larger than the correlation length for the entire sample. The redshift distribution of galaxies in the pencil-beam survey by Broadhurst et al. (1990) shows peaks separated about by large 'voids', at least to a redshift of about 0.3. The peaks might represent the intersections of their about 5/h Mpc pencil beams with structures similar to the Great Wall. Under this hypothesis, sampling of the Great Walls shows that l approximately 12/h Mpc is the minimum projected beam size required to detect all the 'walls' at redshifts between the peak of the selection function and the effective depth of the survey.

Ramella, Massimo↗
DOE OSTI2024

Incorporation of Thioacetate Pendants on a Polyalkenamer Enables High Extensibility

This study focuses on functionalizing polycyclooctene (PCOE) with thioacetate groups using thiol–ene click chemistry. The ethylene thioacetate (EVSA) copolymers produced vary in thioacetate incorporation (4–25 mol %) via a controlled semibatch addition technique with AIBN dosing. Copolymers with 4–14 mol % thioacetate are semicrystalline, while those with 20–25 mol % are amorphous. Increased functionalization correlates with decreased crystallinity and increased stretchability, with the highest functionalization (25 mol %) showing a modulus of 0.045 MPa and 2000% elongation at break. Here, this behavior is due to the pseudoprecise functionalization of the thioacetate pendants and intrinsic cross-linking that occurs during melt processing. Broadband dielectric spectroscopy (BDS) indicates a low activation energy barrier (16 kJ/mol for the β process), suggesting potential self-healing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Real-time scattering in Ising field theory using matrix product states

We study scattering in Ising field theory (IFT) using matrix product states and the time-dependent variational principle. IFT is a one-parameter family of strongly coupled nonintegrable quantum field theories in 1+1 dimensions, interpolating between massive free fermion theory and Zamolodchikov's integrable massive 𝐸 8 theory. Particles in IFT may scatter either elastically or inelastically. In the postcollision wave function, particle tracks from all final-state channels occur in superposition; processes of interest can be isolated by projecting the wave function onto definite particle sectors, or by evaluating energy density correlation functions. Using numerical simulations we determine the time delay of elastic scattering and the probability of inelastic particle production as a function of collision energy. We also study the mass and width of the lightest resonance near the 𝐸 8 point in detail. Close to both the free fermion and 𝐸 8 theories, our results for both elastic and inelastic scattering are in good agreement with expectations from form-factor perturbation theory. Using numerical computations to go beyond the regime accessible by perturbation theory, we find that the high-energy behavior of the two-to-two particle scattering probability in IFT is consistent with a conjecture of Zamolodchikov. Our results demonstrate the efficacy of tensor-network methods for simulating the real-time dynamics of strongly coupled quantum field theories in 1+1 dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

Zeng, X. C.↗