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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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NASA NTRS1994

How cosmic microwave background correlations at large angles relate to mass autocorrelations in space

The Sachs-Wolfe effect is known to produce large angular scale fluctuations in the cosmic microwave background radiation (CMBR) due to gravitational potential fluctuations. We show how the angular correlation function of the CMBR can be expressed explicitly in terms of the mass autocorrelation function xi(r) in the universe. We derive analytic expressions for the angular correlation function and its multipole moments in terms of integrals over xi(r) or its second moment, J(sub 3)(r), which does not need to satisfy the sort of integral constraint that xi(r) must. We derive similar expressions for bulk flow velocity in terms of xi and J(sub 3). One interesting result that emerges directly from this analysis is that, for all angles theta, there is a substantial contribution to the correlation function from a wide range of distance r and that radial shape of this contribution does not vary greatly with angle.

Blumenthal, George R.↗

DOE OSTI2026

Rotational memory function of SPC/E water

Memory effects are essential for the dynamics of condensed materials and are responsible for non-exponential relaxation of correlation functions of dynamic variables through the memory function. Memory functions of dipole rotations for water have never been calculated directly from molecular dynamics simulations. We present here calculations of memory functions for single-dipole rotations and for the overall dipole moment of the sample for SPC/E water. The normalized memory functions for single-particle and collective dipole dynamics turn out to be nearly identical. This result validates theories of dielectric spectroscopy in terms of single-particle time correlation functions and the connection between the collective and single-particle relaxation times through the Kirkwood factor. The dielectric function in this formalism contains no new dynamic information that does not exist in the single-dipole correlation function. A short memory time, ≲1 fs, justifies the use of the mathematics of rotational diffusion to describe the dynamics of a single molecular dipole moment in bulk water. Here, an analytical equation for the rotational memory time is derived.

Asthagiri, Dilipkumar N. [Oak Ridge National Labor↗

NASA NTRS1993

Redshift space clustering of galaxies and cold dark matter model

The distorting effect of peculiar velocities on the power speturm and correlation function of IRAS and optical galaxies is studied. The observed redshift space power spectra and correlation functions of IRAS and optical the galaxies over the entire range of scales are directly compared with the corresponding redshift space distributions using large-scale computer simulations of cold dark matter (CDM) models in order to study the distortion effect of peculiar velocities on the power spectrum and correlation function of the galaxies. It is found that the observed power spectrum of IRAS and optical galaxies is consistent with the spectrum of an Omega = 1 CDM model. The problems that such a model currently faces may be related more to the high value of Omega in the model than to the shape of the spectrum. A low-density CDM model is also investigated and found to be consistent with the data.

Bahcall, Neta A.↗

DOE OSTI2025

Range-separated thermal hybrid exchange-correlation density functional for accurate band-gap calculations of warm dense matter

Here, in this study, we present a range-separated thermal hybrid exchange-correlation (XC) functional, termed RS-KDT0, which provides highly accurate band-gap predictions at elevated temperature while reducing the computational cost relative to thermal global hybrid functionals. At zero temperature, RS-KDT0 recovers the widely used ground-state range-separated hybrid functional HSE06. To assess its performance across temperature regimes, we conducted static calculations of electronic pressure, band gaps, and band structures. RS-KDT0 exhibits the same level of accuracy as HSE06 in the low-temperature regime and demonstrates improved agreement with finite-temperature GW calculations at elevated temperatures when compared to other thermal XC functionals such as the generalized gradient approximation (GGA)-level KDT16 and the global hybrid KDT0.

density functional theory↗

DOE OSTI2025

Machine-learning-informed scattering correlation analysis of sheared colloids

We have carried out theoretical analysis, Monte Carlo simulations and machine-learning analysis to quantify microscopic rearrangements of dilute dispersions of spherical colloidal particles from coherent scattering intensity. Both monodisperse and polydisperse dispersions of colloids were created and underwent a rearrangement consisting of an affine simple shear and non-affine rearrangement using the Monte Carlo method. We calculated the coherent scattering intensity of the dispersions and the correlation function of intensity before and after the rearrangement and generated a large data set of angular correlation functions for varying system parameters, including number density, polydispersity, shear strain and non-affine rearrangement. Singular value decomposition of the data set shows the feasibility of machine-learning inversion from the correlation function for the polydispersity, shear strain and non-affine rearrangement using only three parameters. A Gaussian process regressor is then trained on the data set and can retrieve the affine shear strain, non-affine rearrangement and polydispersity with relative errors of 3%, 1% and 6%, respectively. Altogether, our model provides a framework for quantitative studies of both steady and non-steady microscopic dynamics of colloidal dispersions using coherent scattering methods.

Gaussian process regression↗

NASA NTRS1981

Grid-generated isotropic homogeneous turbulence at high Reynolds numbers

Consideration is given to an empirical formula for the longitudinal correlation function for grid-generated incompressible fluid turbulence at Reynolds numbers above 12,800. The formula, which relates the longitudinal correlation function to the inverse cube of a dimensionless geometrical ratio, is shown to minimize the global correlation integrals into which the two-point velocity correlation tensor has been substituted subject to a global constraint on the Sobolev concomitent of the longitudinal correlation function. Furthermore, the energy spectrum function associated with the empirical formula is shown to satisfy a tertiary Helmholtz-type linear condition throughout the initial period of decay.

Rosen, G.↗

NASA NTRS1991

Reconstructing the primordial spectrum of fluctuations of the universe from the observed nonlinear clustering of galaxies

It was discovered that the nonlinear evolution of the two point correlation function in N-body experiments of galaxy clustering with Omega = 1 appears to be described to good approximation by a simple general formula. The underlying form of the formula is physically motivated, but its detailed representation is obtained empirically by fitting to N-body experiments. In this paper, the formula is presented along with an inverse formula which converts a final, nonlinear correlation function into the initial linear correlation function. The inverse formula is applied to observational data from the CfA, IRAs, and APM galaxy surveys, and the initial spectrum of fluctuations of the universe, if Omega = 1.

Hamilton, A. J. S.↗

DOE OSTI2025

Monopole Fluctuations in Galaxy Surveys

Galaxy clustering provides a powerful way to probe cosmology. This requires understanding of the background mean density of galaxy samples, which is estimated from the survey itself by averaging the observed galaxy number density over the angular position. The angle average includes not only the background mean density but also the monopole fluctuation at each redshift. Here for the first time we compute the monopole fluctuations in galaxy surveys and investigate their impact on galaxy clustering. The monopole fluctuations vary as a function of redshift, and it is correlated with other fluctuations, affecting the two-point correlation function measurements. In an idealized all-sky survey, the rms fluctuation at z = 0.5 can be as large as 7% of the two-point correlation function in amplitude at the baryonic acoustic oscillation scale, and it becomes smaller than 1% at z > 2. The monopole fluctuations are unavoidable, but they can be modeled. We discuss its relation to the integral constraint and the implications for the galaxy clustering analysis.

Baryon acoustic oscillations↗

DOE OSTI2026

Imaging systematics induced by galaxy subsample fluctuation: New systematics at second order

Imaging systematics refers to the inhomogeneous distribution of a galaxy sample caused by varying observing conditions and astrophysical foregrounds. Current mitigation methods correct the galaxy density fluctuations $n$ gal /$\bar{n}$ gal caused by imaging systematics assuming that all galaxies in a sample have the same $n$ gal /$\bar{n}$ gal . Under this assumption, the corrected sample cannot perfectly recover the true correlation function. Here, we name this effect subsample systematics. For a galaxy sample, even if its overall sample statistics [redshift distribution 𝑛⁡(𝑧), galaxy bias 𝑏⁡(𝑧)], are accurately measured, 𝑛⁡(𝑧), 𝑏⁡(𝑧) can still vary across the observed footprint. It makes the correlation function amplitude of galaxy clustering higher, while correlation functions for galaxy-galaxy lensing and cosmic shear do not have noticeable change. Such a combination could potentially degenerate with physical signals on small angular scales, such as the amplitude of galaxy clustering, the impact of neutrino mass on the matter power spectrum, etc. subsample systematics cannot be corrected using imaging systematics mitigation approaches that rely on the cross-correlation signal between imaging systematics maps and the observed galaxy density field. In this paper, we derive formulated expressions of subsample systematics, demonstrating its fundamental difference with other imaging systematics. We also provide several toy models to visualize this effect. Finally, we discuss a potential method to estimate and mitigate subsample systematics by forward modeling its behavior using synthetic source injection.

Kong, Hui [The Barcelona Institute of Science and ↗

NASA NTRS1988

The topology of fractal universes

It is shown how the genus per unit volume of isodensity surfaces in general nonlinear universes is related to the entire hierarchy of correlation functions. The general relation between the correlation function, the probability distribution of densities at several points, and the probability distributions of density and its derivatives at a point are given. Formulas for the area and genus per unit volume of isodensity surfaces are presented. As an application, after first reviewing the case of Gaussian fields, analytic results are reported for one particular example of a thoroughly nonlinear universe, Mandelbrot's Rayleigh-Levy random-walk fractal. While this fractal bears little resemblance to the real universe of galaxies, it possesses the singular and theoretically interesting property that in it cluster-cluster correlations are identically equal to galaxy-galaxy correlations to all orders.

Hamilton, A. J. S.↗

DOE OSTI2025

Mitigation of DESI fiber assignment incompleteness effect on two-point clustering with small angular scale truncated estimators

We present a method to mitigate the effects of fiber assignment incompleteness in two-point power spectrum and correlation function measurements from galaxy spectroscopic surveys, by truncating small angular scales from estimators. We derive the corresponding modified correlation function and power spectrum windows to account for the small angular scale truncation in the theory prediction. We validate this approach on simulations reproducing the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) with and without fiber assignment. We show that we recover unbiased cosmological constraints using small angular scale truncated estimators from simulations with fiber assignment incompleteness, with respect to standard estimators from complete simulations. Additionally, we present an approach to remove the sensitivity of the fits to high k modes in the theoretical power spectrum, by applying a transformation to the data vector and window matrix. We find that our method efficiently mitigates the effect of fiber assignment incompleteness in two-point correlation function and power spectrum measurements, at low computational cost and with little statistical loss.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1993

Do galactic potential wells depend on their environment?

Using galaxies in complete samples as tracers of the galaxy density field and about 1000 galaxies with measured circular velocities as targets, we examine the cross-correlation functions between the targets and tracers as a function of galaxy circular velocities. The correlation strength does not vary with the circular velocities except for elliptical galaxies with the highest velocity dispersions, where the effect may well be due to morphological segregations in clusters of galaxies. This is contrasted with the strong dependence of the correlation functions of dark halos on their circular velocities in some models of galaxy formation.

Mo, H. J.↗

DOE OSTI2026

DESI DR2 Baryon Acoustic Oscillations from the Lyman Alpha Forest Multipoles

We present an alternative measurement of the Baryon Acoustic Oscillation (BAO) using the Legendre multipole representation of the Ly$α$ forest correlation functions from the second data release (DR2) of the Dark Energy Spectroscopic Instrument survey. Compressing the auto- and cross-correlation functions into Legendre multipoles yields a positive-definite covariance matrix without any smoothing -- unlike the baseline DR2 analysis -- thanks to a significantly reduced data vector size. We introduce the statistical corrections required to debias the finite-sample covariance matrix estimate and demonstrate that monopole and quadrupole terms for both auto- and cross-correlations can be used even when the correlation functions are distorted by continuum errors and contaminated by metals. This formalism has slightly diminished the constraining power of the BAO scale, while considerably weakening constraints on nuisance parameters. We measure the isotropic BAO scale with $0.93\%$ precision at $z_\mathrm{eff}=2.35$, the Hubble parameter $H(z_\mathrm{eff})=(239.5\pm3.4)~(147.09~\mathrm{Mpc}/r_d) ~\mathrm{km~s}^{-1}~\text{Mpc}^{-1}$, and the transverse comoving distance $D_M(z_\mathrm{eff})=(5.80 \pm 0.10)~(r_d/147.09~\mathrm{Mpc})$~Gpc for a given value of the sound horizon ($r_d$). Our BAO results are entirely consistent with the baseline DR2 analysis.

Karaçaylı, Naim Göksel [Chicago U., KICP; Ohio Sta↗

NASA NTRS1988

Evidence for biasing in the CfA survey

Intrinsically bright galaxies appear systematically more correlated than faint galaxies in the Center for Astrophysics redshift survey. The amplification of the two-point correlation function behaves exponentially with luminosity, being essentially flat up to the knee of the luminosity function, then increasing markedly. The amplification reaches a factor of 3.5e + or - 0.4 in the very brightest galaxies. The effect is dominated by spirals rather than ellipticals, so that the correlation function of bright spirals becomes comparable to that of normal ellipticals. Similar results are obtained whether the correlation function is measured in two or three dimensions. The effect persists to separations of a correlation length or more, and is not confined to the cores of the Virgo, Coma, and Abell 1367 clusters, suggesting that the effect is caused by biasing, that is, galaxies kindle preferentially in more clustered regions, rather than by gravitational relaxation.

Hamilton, A. J. S.↗

DOE OSTI2025

Assessing the Performance of Exchange‐Correlation Density Functionals in Describing the Iron‐Catalyzed Ammonia Synthesis System

Density functional theory (DFT) has been widely employed for elucidating mechanistic aspects of heterogeneous catalysis. However, the accuracy of DFT calculations relies heavily on selecting an exchange-correlation (XC) functional that correctly describes the electronic structure of materials involved in the reactions. This study assesses the accuracy of several XC density functionals for modeling the iron-catalyzed ammonia synthesis system. In the assessment of functional accuracy, experimental references are compared to DFT-calculated values for the formation energy of gas-phase ammonia and nitrogen, bulk Fe/Fe-nitride (γ′-Fe 4 N) lattice constants and cohesive/formation energies, and nitrogen and ammonia binding energies on Fe(100), Fe(111), Fe(110), and γ′-Fe 4 N(111). It is observed that the experimental value for each of these descriptors is accurately modeled by at least one functional. RPBE alone provides reliable estimates for both the lattice constant and cohesive energy of Fe and γ′-Fe 4 N. Temperature-programmed desorption experiments led to estimates for N and NH 3 adsorption across several Fe-based facets that are best captured by RPBE. These results highlight the importance of choosing an appropriate XC functional that accurately describes experimental systems and offer insights into effectively modeling the interactions between nitrogen and ammonia on Fe-based surfaces.

adsorption↗

NASA NTRS1979

Covariance analyses of satellite-derived mesoscale wind fields

Statistical structure functions have been computed independently for nine satellite-derived mesoscale wind fields that were obtained on two different days. Small cumulus clouds were tracked at 5 min intervals, but since these clouds occurred primarily in the warm sectors of midlatitude cyclones the results cannot be considered representative of the circulations within cyclones in general. The field structure varied considerably with time and was especially affected if mesoscale features were observed. The wind fields on the 2 days studied were highly anisotropic with large gradients in structure occurring approximately normal to the mean flow. Structure function calculations for the combined set of satellite winds were used to estimate random error present in the fields. It is concluded for these data that the random error in vector winds derived from cumulus cloud tracking using high-frequency satellite data is less than 1.75 m/s. Spatial correlation functions were also computed for the nine data sets. Normalized correlation functions were considerably different for u and v components and decreased rapidly as data point separation increased for both components. The correlation functions for transverse and longitudinal components decreased less rapidly as data point separation increased.

Maddox, R. A.↗

DOE OSTI2024

An Empirical Model For Intrinsic Alignments: Insights From Cosmological Simulations

We extend current models of the halo occupation distribution (HOD) to include a flexible, empirical framework for the forward modeling of the intrinsic alignment (IA) of galaxies. A primary goal of this work is to produce mock galaxy catalogs for the purpose of validating existing models and methods for the mitigation of IA in weak lensing measurements. This technique can also be used to produce new, simulation-based predictions for IA and galaxy clustering. Our model is probabilistically formulated, and rests upon the assumption that the orientations of galaxies exhibit a correlation with their host dark matter (sub)halo orientation or with their position within the halo. We examine the necessary components and phenomenology of such a model by considering the alignments between (sub)halos in a cosmological dark matter only simulation. We then validate this model for a realistic galaxy population in a set of simulations in the Illustris-TNG suite. We create an HOD mock with Illustris-like correlations using our method, constraining the associated IA model parameters, with the $\mathcal{X}$$^{2}_{dof}$ between our model’s correlations and those of Illustris matching as closely as 1.4 and 1.1 for orientation–position and orientation–orientation correlation functions, respectively. By modeling the misalignment between galaxies and their host halo, we show that the 3-dimensional two-point position and orientation correlation functions of simulated (sub)halos and galaxies can be accurately reproduced from quasi-linear scales down to 0.1 $\mathcal{h}$ –1 Mpc. We also find evidence for environmental influence on IA within a halo. Our publicly-available software provides a key component enabling efficient determination of Bayesian posteriors on IA model parameters using observational measurements of galaxy-orientation correlation functions in the highly nonlinear regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS2012

Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering

We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.

Bhatia, Anand↗