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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Statistics of time delay and scattering correlation functions in chaotic systems. II. Semiclassical approximation

We consider S-matrix correlation functions for a chaotic cavity having M open channels, in the absence of time-reversal invariance. Relying on a semiclassical approximation, we compute the average over E of the quantities Tr[S{sup †}(E − ϵ) S(E + ϵ)]{sup n}, for general positive integer n. Our result is an infinite series in ϵ, whose coefficients are rational functions of M. From this, we extract moments of the time delay matrix Q = − iħS{sup †}dS/dE and check that the first 8 of them agree with the random matrix theory prediction from our previous paper [M. Novaes, J. Math. Phys. 56, 062110 (2015)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The quasar-LBG two-point angular cross-correlation function at z ∼ 4 in the cosmos field

In order to investigate the origin of quasars, we estimate the bias factor for low-luminosity quasars at high redshift for the first time. In this study, we use the two-point angular cross-correlation function (CCF) for both low-luminosity quasars at −24<M{sub 1450}<−22 and Lyman-break galaxies (LBGs). Our sample consists of both 25 low-luminosity quasars (16 objects are spectroscopically confirmed low-luminosity quasars) in the redshift range 3.1<z<4.5 and 835 color-selected LBGs with z{sub LBG}{sup ′}<25.0 at z ∼ 4 in the COSMOS field. We have performed our analysis for the following two quasar samples: (1) the spectroscopic sample (the 16 quasars confirmed by spectroscopy), and (2) the total sample (the 25 quasars including 9 quasars with photometric redshifts). The bias factor for low-luminosity quasars at z ∼ 4 is derived by utilizing the quasar-LBG CCF and the LBG auto-correlation function. We then obtain the 86% upper limits of the bias factors for low-luminosity quasars, which are 5.63 and 10.50 for the total and the spectroscopic samples, respectively. These bias factors correspond to the typical dark matter halo masses, log (M{sub DM}/(h{sup −1}M{sub ⊙})) = 12.7 and 13.5, respectively. This result is not inconsistent with the predicted bias for quasars that is estimated by the major merger models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

A maximum likelihood approach to estimating correlation functions

We define a maximum likelihood (ML for short) estimator for the correlation function, ξ, that uses the same pair counting observables (D, R, DD, DR, RR) as the standard Landy and Szalay (LS for short) estimator. The ML estimator outperforms the LS estimator in that it results in smaller measurement errors at any fixed random point density. Put another way, the ML estimator can reach the same precision as the LS estimator with a significantly smaller random point catalog. Moreover, these gains are achieved without significantly increasing the computational requirements for estimating ξ. We quantify the relative improvement of the ML estimator over the LS estimator and discuss the regimes under which these improvements are most significant. We present a short guide on how to implement the ML estimator and emphasize that the code alterations required to switch from an LS to an ML estimator are minimal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

SmoQyDEAC.jl: A differential evolution package for the analytic continuation of imaginary time correlation functions

We introduce the SmoQyDEAC.jl package, a Julia implementation of the Differential Evolution Analytic Continuation (DEAC) algorithm [N. S. Nichols et al., Phys. Rev. E 106, 025312 (2022)] for analytically continuing noisy imaginary time correlation functions to the real frequency axis. Our implementation supports fermionic and bosonic correlation functions on either the imaginary time or Matsubara frequency axes, and treatment of the covariance error in the input data. This paper presents an overview of the DEAC algorithm and the features implemented in the SmoQyDEAC.jl package. It also provides detailed benchmarks of the package's output against the popular maximum entropy and stochastic analytic continuation methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or “classical Wigner approximation”) results in a classical dynamics which conserves the quantum Boltzmann distribution. We rederive the (standard) LSC-IVR approach by writing the (exact) quantum time-correlation function in terms of the normal modes of a free ring-polymer (i.e., a discrete imaginary-time Feynman path), taking the limit that the number of polymer beads N → ∞, such that the lowest normal-mode frequencies take their “Matsubara” values. The change we propose is to truncate the quantum Liouvillian, not explicitly in powers of ħ{sup 2} at ħ{sup 0} (which gives back the standard LSC-IVR approximation), but in the normal-mode derivatives corresponding to the lowest Matsubara frequencies. The resulting “Matsubara” dynamics is inherently classical (since all terms O(ħ{sup 2}) disappear from the Matsubara Liouvillian in the limit N → ∞) and conserves the quantum Boltzmann distribution because the Matsubara Hamiltonian is symmetric with respect to imaginary-time translation. Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result. Matsubara dynamics is too computationally expensive to be applied to complex systems, but its further approximation may lead to practical methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Influence of the exchange and correlation functional on the structure of amorphous InSb and In{sub 3}SbTe{sub 2} compounds

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In{sub 3}SbTe{sub 2} compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge{sub 2}Sb{sub 2}Te{sub 5} phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Electronic properties of CdWO{sub 4}: Use of hybrid exchange and correlation functionals

Energy bands, density of states (DOS), Mulliken population (MP) and electron momentum densities (EMDs) of CdWO{sub 4} are presented using hybrid exchange and correlation functionals namely B3LYP, B3PW and PBE0. To validate the present hybrid potentials, theoretical EMDs have been compared with the experimental Compton profile. It is found that LCAO-B3LYP based Compton profile gives a better agreement with experiment than other theoretical profiles. The energy bands and DOS show a wide band gap semiconducting nature of CdWO{sub 4}. The theoretical band gap obtained using B3LYP scheme reconciles well with the available experimental data. In addition, we have also presented the anisotropies in EMDs along [100], [110] and [001] directions and the bonding effects using the MP data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Higher-order cumulants and correlation functions of proton multiplicity distributions in s N N = 3 GeV Au + Au collisions at the RHIC STAR experiment

Here, we report a measurement of cumulants and correlation functions of event-by-event proton multiplicity distributions from fixed-target Au+Au collisions at $\sqrt{s_\text{NN}}$ = 3 GeV measured by the STAR experiment. Protons are identified within the rapidity (y) and transverse momentum ($p_T$) region –0:9 < $\textit{y}$ < 0 and 0:4 < pT < 2:0 GeV/c in the center-of-mass frame. A systematic analysis of the proton cumulants and correlation functions up to sixth-order as well as the corresponding ratios as a function of the collision centrality, $p_T$, and $\textit{y}$ are presented. The effect of pileup and initial volume fluctuations on these observables and the respective corrections are discussed in detail. The results are compared to calculations from the hadronic transport UrQMD model as well as a hydrodynamic model. In the most central 5% collisions, the value of proton cumulant ratio $C_4 = C_2$ is negative, drastically different from the values observed in Au+Au collisions at higher energies. Compared to model calculations including Lattice QCD, a hadronic transport model, and a hydrodynamic model, the strong suppression in the ratio of $C_4/C_2$ at 3 GeV Au+Au collisions indicates an energy regime dominated by hadronic interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Cosmic shear cosmology beyond two-point statistics: a combined peak count and correlation function analysis of DES-Y1

ABSTRACT We constrain cosmological parameters from a joint cosmic shear analysis of peak-counts and the two-point shear correlation functions, as measured from the Dark Energy Survey (DES-Y1). We find the structure growth parameter $S_8\equiv \sigma _8\sqrt{\Omega _{\rm m}/0.3} = 0.766^{+0.033}_{-0.038}$ which, at 4.8 per cent precision, provides one of the tightest constraints on S8 from the DES-Y1 weak lensing data. In our simulation-based method we determine the expected DES-Y1 peak-count signal for a range of cosmologies sampled in four w cold dark matter parameters (Ωm, σ8, h, w0). We also determine the joint covariance matrix with over 1000 realizations at our fiducial cosmology. With mock DES-Y1 data we calibrate the impact of photometric redshift and shear calibration uncertainty on the peak-count, marginalizing over these uncertainties in our cosmological analysis. Using dedicated training samples we show that our measurements are unaffected by mass resolution limits in the simulation, and that our constraints are robust against uncertainty in the effect of baryon feedback. Accurate modelling for the impact of intrinsic alignments on the tomographic peak-count remains a challenge, currently limiting our exploitation of cross-correlated peak counts between high and low redshift bins. We demonstrate that once calibrated, a fully tomographic joint peak-count and correlation functions analysis has the potential to reach a 3 per cent precision on S8 for DES-Y1. Our methodology can be adopted to model any statistic that is sensitive to the non-Gaussian information encoded in the shear field. In order to accelerate the development of these beyond-two-point cosmic shear studies, our simulations are made available to the community upon request.

Harnois-Déraps, Joachim↗
DOE OSTI2021

Baryon acoustic oscillations in the projected cross-correlation function between the eBOSS DR16 quasars and photometric galaxies from the DESI Legacy Imaging Surveys

ABSTRACT We search for the baryon acoustic oscillations in the projected cross-correlation function binned into transverse comoving radius between the SDSS-IV DR16 eBOSS quasars and a dense photometric sample of galaxies selected from the DESI Legacy Imaging Surveys. We estimate the density of the photometric sample of galaxies in this redshift range to be about 2900 deg−2, which is deeper than the official DESI emission line galaxy selection, and the density of the spectroscopic sample is about 20 deg−2. In order to mitigate the systematics related to the use of different imaging surveys close to the detection limit, we use a neural network approach that accounts for complex dependences between the imaging attributes and the observed galaxy density. We find that we are limited by the depth of the imaging surveys that affects the density and purity of the photometric sample and its overlap in redshift with the quasar sample, which thus affects the performance of the method. When cross-correlating the photometric galaxies with quasars in the range 0.6 ≤ z ≤ 1.2, the cross-correlation function can provide better constraints on the comoving angular distance DM (6 per cent precision) compared to the constraint on the spherically averaged distance DV (9 per cent precision) obtained from the autocorrelation. Although not yet competitive, this technique will benefit from the arrival of deeper photometric data from upcoming surveys that will enable it to go beyond the current limitations we have identified in this work.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Constraining primordial non-Gaussianity from the large scale structure two-point and three-point correlation functions

Surveys of cosmological large-scale structure (LSS) are sensitive to the presence of local primordial non-Gaussianity (PNG), and may be used to constrain models of inflation. Local PNG, characterized by f NL ⁠, the amplitude of the quadratic correction to the potential of a Gaussian random field, is traditionally measured from LSS two-point and three-point clustering via the power spectrum and bi-spectrum. We propose a framework to measure f NL using the configuration space two-point correlation function (2pcf) monopole and three-point correlation function (3pcf) monopole of survey tracers. Our model estimates the effect of the scale-dependent bias induced by the presence of PNG on the 2pcf and 3pcf from the clustering of simulated dark matter haloes. We describe how this effect may be scaled to an arbitrary tracer of the cosmological matter density. The 2pcf and 3pcf of this tracer are measured to constrain the value of f NL ⁠. In LSS surveys, the effect of imaging systematics on two-point statistics is often degenerate with the PNG signal. Our proposed model employs three-point statistics primarily to break this degeneracy. Using simulations of luminous red galaxies observed by the Dark Energy Spectroscopic Instrument (DESI), we demonstrate the accuracy and constraining power of our method. Our forecast indicates the ability to constrain f NL to a precision of σf NL ≈ 22 with one year of DESI survey data, as well as the ability to constrain the imaging systematic weights in situ.

early Universe↗
DOE OSTI2015

Halo Zel’dovich model and perturbation theory: Dark matter power spectrum and correlation function

Perturbation theory for dark matter clustering has received a lot of attention in recent years, but its convergence properties remain poorly justified and there is no successful model that works both for correlation functions and for power spectra. In this paper we present the halo Zel’dovich approach combined with perturbation theory, in which we use standard perturbation theory at one-loop order (SPT) at very low k, and connect it to a version of the halo model, for which we adopt the Zel’dovich approximation plus a Padé expansion of a compensated one-halo term. This low-k matching allows us to determine the one-halo term amplitude and redshift evolution, both of which are in an excellent agreement with simulations, and approximately agree with the expected value from the halo model. Our Padé expansion approach of the one-halo term added to the Zel’dovich approximation identifies a typical halo scale averaged over the halo mass function, the halo radius scale of order of 1 Mpc/h, and a much larger halo mass compensation scale, which can be determined from SPT. The model gives better than one-percent-accurate predictions for the correlation function above 5 Mpc/h at all redshifts, without any free parameters. With three fitted Padé expansion coefficients the agreement in the power spectrum is good to a percent up to k ~ 1h/Mpc, which can be improved to arbitrary k by adding higher-order terms in the Padé expansion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The effect of quasar redshift errors on Lyman-α forest correlation functions

ABSTRACT Using synthetic Lyman-α forests from the Dark Energy Spectroscopic Instrument (DESI) survey, we present a study of the impact of errors in the estimation of quasar redshift on the Lyman-α correlation functions. Estimates of quasar redshift have large uncertainties of a few hundred km s−1 due to the broadness of the emission lines and the intrinsic shifts from other emission lines. We inject Gaussian random redshift errors into the mock quasar catalogues, and measure the auto-correlation and the Lyman-α-quasar cross-correlation functions. We find a smearing of the BAO feature in the radial direction, but changes in the peak position are negligible. However, we see a significant unphysical correlation for small separations transverse to the line of sight which increases with the amplitude of the redshift errors. We interpret this contamination as a result of the broadening of emission lines in the measured mean continuum, caused by quasar redshift errors, combined with the unrealistically strong clustering of the simulated quasars on small scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The effect of the exchange-correlation functional on H{sub 2} dissociation on Ru(0001)

The specific reaction parameter (SRP) approach to density functional theory (DFT) has enabled a chemically accurate description of reactive scattering experiments for activated H{sub 2}–metal systems (H{sub 2} + Cu(111) and Cu(100)), but its application has not yet resulted in a similarly accurate description of non-activated or weakly activated H{sub 2}-metal systems. In this study, the effect of the choice of the exchange-correlation functional in DFT on the potential energy surface and dynamics of H{sub 2} dissociation on Ru(0001), a weakly activated system, is investigated. In total, full potential energy surfaces were calculated for over 20 different functionals. The functionals investigated include functionals incorporating an approximate description of the van der Waals dispersion in the correlation functional (vdW-DF and vdW-DF2 functionals), as well as the revTPSS meta-GGA. With two of the functionals investigated here, which include vdW-DF and vdW-DF2 correlation, it has been possible to accurately reproduce molecular beam experiments on sticking of H{sub 2} and D{sub 2}, as these functionals yield a reaction probability curve with an appropriate energy width. Diffraction probabilities computed with these two functionals are however too high compared to experimental diffraction probabilities, which are extrapolated from surface temperatures (T{sub s}) ⩾ 500 K to 0 K using a Debye–Waller model. Further research is needed to establish whether this constitutes a failure of the two candidate SRP functionals or a failure of the Debye–Waller model, the use of which can perhaps in future be avoided by performing calculations that include the effect of surface atom displacement or motion, and thereby of the experimental T{sub s}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exact constraints and appropriate norms in machine-learned exchange-correlation functionals

Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically successful approach of human-designed functionals derived to obey mathematical constraints known for the exact exchange-correlation functional. More recently, efforts have been made to reconcile the two techniques, integrating machine learning and exact-constraint satisfaction. We continue this integrated approach, designing a deep neural network that exploits the exact constraint and appropriate norm philosophy to de-orbitalize the strongly constrained and appropriately normed (SCAN) functional. The deep neural network is trained to replicate the SCAN functional from only electron density and local derivative information, avoiding the use of the orbital-dependent kinetic energy density. The performance and transferability of the machine-learned functional are demonstrated for molecular and periodic systems.

Artificial neural networks↗
DOE OSTI2023

First test of the consistency relation for the large-scale structure using the anisotropic three-point correlation function of BOSS DR12 galaxies

ABSTRACT We present, for the first time, an observational test of the consistency relation for the large-scale structure (LSS) of the Universe through a joint analysis of the anisotropic two- and three-point correlation functions (2PCF and 3PCF) of galaxies. We parameterize the breakdown of the LSS consistency relation in the squeezed limit by Es, which represents the ratio of the coefficients of the shift terms in the second-order density and velocity fluctuations. Es ≠ 1 is a sufficient condition under which the LSS consistency relation is violated. A novel aspect of this work is that we constrain Es by obtaining information about the non-linear velocity field from the quadrupole component of the 3PCF without taking the squeezed limit. Using the galaxy catalogues in the Baryon Oscillation Spectroscopic Survey (BOSS) Data Release 12, we obtain $E_{\rm s} = -0.92_{-3.26}^{+3.13}$, indicating that there is no violation of the LSS consistency relation in our analysis within the statistical errors. Our parameterization is general enough that our constraint can be applied to a wide range of theories, such as multicomponent fluids, modified gravity theories, and their associated galaxy bias effects. Our analysis opens a new observational window to test the fundamental physics using the anisotropic higher-order correlation functions of galaxy clustering.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Detection of Grid-Signal Distortions Using the Spectral Correlation Function

This study proposes a novel method for signal detection and feature extraction based on the spectral correlation function, enabling improved characterization of grid-signal distortions. Our approach differs from existing treatments of signal distortion in its analysis of the varied spectral content of signals observed in real-world scenarios. The method we propose has state-of-the-art discriminative power that provides meaningful and understandable characterizations of various grid events and anomalies. In conclusion, to validate the approach, we use real world data from the Grid Event Signature Library, which is maintained jointly by Oak Ridge National Laboratory and Lawrence Livermore National Laboratory.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

The Galaxy Count Correlation Function in Redshift Space Revisited

In the near future, cosmology will enter the wide and deep galaxy survey era, enabling high-precision studies of the large-scale structure of the universe in three dimensions. To test cosmological models and determine their parameters accurately, it is necessary to use data with exact theoretical expectations expressed in observational parameter space (angles and redshift). The data-driven, galaxy number count fluctuations on redshift shells can be used to build correlation functions ξ(θ,z{sub 1},z{sub 2}) on and between shells to probe the baryonic acoustic oscillations and distance-redshift distortions, as well as gravitational lensing and other relativistic effects. To obtain a numerical estimation of ξ(θ,z{sub 1},z{sub 2}) from a cosmological model, it is typical to use either a closed form derived from a tripolar spherical expansion or to compute the power spectrum C{sub ℓ}(z{sub 1},z{sub 2}) and perform a Legendre polynomial P{sub ℓ}(cos θ) expansion. Here, we present a new derivation of a ξ(θ,z{sub 1},z{sub 2}) closed form using the spherical harmonic expansion and proceeding to an infinite sum over multipoles thanks to an addition theorem. We demonstrate that this new expression is perfectly compatible with the existing closed forms but is simpler to establish and manipulate. We provide formulas for the leading density and redshift-space contributions, but also show how Doppler-like and lensing terms can be easily included in this formalism. We have implemented and made publicly available software for computing those correlations efficiently, without any Limber approximation, and validated this software with the CLASSgal code. It is available at https://gitlab.in2p3.fr/campagne/AngPow.

79 ASTRONOMY AND ASTROPHYSICS↗