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DOE OSTI2016

Toward Accurate Adsorption Energetics on Clay Surfaces

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on clay surfaces is crucial. In this regard computer simulations play an important role, yet the accuracy of widely used empirical force fields (FF) and density functional theory (DFT) exchange-correlation functionals is often unclear in adsorption systems dominated by weak interactions. Herein we present results from quantum Monte Carlo (QMC) for water and methanol adsorption on the prototypical clay kaolinite. To the best of our knowledge, this is the first time QMC has been used to investigate adsorption at a complex, natural surface such as a clay. As well as being valuable in their own right, the QMC benchmarks obtained provide reference data against which the performance of cheaper DFT methods can be tested. Indeed using various DFT exchange-correlation functionals yields a very broad range of adsorption energies, and it is unclear a priori which evaluation is better. QMC reveals that in the systems considered here it is essential to account for van der Waals (vdW) dispersion forces since this alters both the absolute and relative adsorption energies of water and methanol. We show, via FF simulations, that incorrect relative energies can lead to significant changes in the interfacial densities of water and methanol solutions at the kaolinite interface. Despite the clear improvements offered by the vdW-corrected and the vdW-inclusive functionals, absolute adsorption energies are often overestimated, suggesting that the treatment of vdW forces in DFT is not yet a solved problem.

Chemistry↗

NASA NTRS2003

Some Analytic Results for the Study of Broadband Noise Radiation from Wings, Propellers and Jets in Uniform Motion

Alan Powell has made significant contributions to the understanding of many aeroacoustic problems, in particular, the problems of broadband noise from jets and boundary layers. In this paper, some analytic results are presented for the calculation of the correlation function of the broadband noise radiated from a wing, a propeller, and a jet in uniform forward motion. It is shown that, when the observer (or microphone) motion is suitably chosen, the geometric terms of the radiation formula become time independent. The time independence of these terms leads to a significant simplification of the statistical analysis of the radiated noise, even when the near field terms are included. For a wing in forward motion, if the observer is in the moving reference frame, then the correlation function of the near and far field noise can be related to a space-time cross-correlation function of the pressure on the wing surface. A similar result holds for a propeller in forward flight if the observer is in a reference frame that is attached to the propeller and rotates at the shaft speed. For a jet in motion, it is shown that the correlation function of the radiated noise can be related to the space-time crosscorrelation of the Lighthill stress tensor in the jet. Exact analytical results are derived for all three cases. For the cases under present consideration, the inclusion of the near field terms does not introduce additional complexity, as compared to existing formulations that are limited to the far field.

Farassat, F.↗

NASA NTRS2003

Some Analytic Results for the Study of Broadband Noise Radiation from Wings, Propellers and Jets in Uniform Motion

Farassat, F.↗

DOE OSTI2022

ConKer: An algorithm for evaluating correlations of arbitrary order

Context. High order correlations in the cosmic matter density have become increasingly valuable in cosmological analyses. However, computing these correlation functions is computationally expensive. Aims. We aim to circumvent these challenges by developing a new algorithm called ConKer for estimating correlation functions. Methods. This algorithm performs convolutions of matter distributions with spherical kernels using FFT. Since matter distributions and kernels are defined on a grid, it results in some loss of accuracy in the distance and angle definitions. We study the algorithm setting at which these limitations become critical and suggest ways to minimize them. Results. ConKer is applied to the CMASS sample of the SDSS DR12 galaxy survey and corresponding mock catalogs, and is used to compute the correlation functions up to correlation order n = 5. We compare the n = 2 and n = 3 cases to traditional algorithms to verify the accuracy of the new algorithm. We perform a timing study of the algorithm and find that three of the four distinct processes within the algorithm are nearly independent of the catalog size N , while one subdominant component scales as O ( N ). The dominant portion of the calculation has complexity of O ( N c 4/3 log N c ), where N c is the of cells in a three-dimensional grid corresponding to the matter density. Conclusions. We find ConKer to be a fast and accurate method of probing high order correlations in the cosmic matter density, then discuss its application to upcoming surveys of large-scale structure.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Primordial non-Gaussianities with weak lensing: information on non-linear scales in the Ulagam full-sky simulations

Abstract Primordial non-Gaussianities (PNGs) are signatures in the density field that encode particle physics processes from the inflationary epoch. Such signatures have been extensively studied using the Cosmic Microwave Background, through constraining their amplitudes,f X NL , with future improvements expected from large-scale structure surveys; specifically, the galaxy correlation functions. We show that weak lensing fields can be used to achieve competitive and complementary constraints. This is shown via theUlagamsuite of N-body simulations, a subset of which evolves primordial fields with four types of PNGs. We create full-sky lensing maps and estimate the Fisher information from three summary statistics measured on the maps: the moments, the cumulative distribution function, and the 3-point correlation function. We find that the year 10 sample from the Rubin Observatory Legacy Survey of Space and Time (LSST) can constrain PNGs toσ(f NL eq ) ≈ 110,σ(f NL or, lss ) ≈ 120,σ(f NL loc ) ≈ 40. For the former two, this is better than or comparable to expected galaxy clustering-based constraints from the Dark Energy Spectroscopic Instrument (DESI). The PNG information in lensing fields is on non-linear scales and at low redshifts (z≲ 1.25), with a clear origin in the evolution history of massive halos. The constraining power degrades by ∼60% under scale cuts of ≳ 20 Mpc, showing there is still significant information on scales mostly insensitive to small-scale systematic effects (e.g., baryons). We publicly release theUlagamsuite to enable more survey-focused analyses.

Astronomy & Astrophysics↗

DOE OSTI2024

Searching for parity violation in SDSS DR16 Lyman-α forest data

The four-point correlation function is the lowest order correlation function for scalar fields that can be used to probe statistical parity invariance in an isotropic universe. There are intriguing claims of detection of parity violation in the 4-point function of BOSS galaxy clustering data. We apply the same estimator to the public SDSS Data Release 16 Lyman-α forest data. Lyman-α forest data probes a different redshift range and is sensitive to a different density regime using a completely different technique. A detection would therefore be a strong indication of new physics. We identify an accurate covariance matrix as a crucial impediment to performing this measurement accurately, consistent with existing literature on galaxy 4-point function. Here, we discuss several approaches to estimating the covariance matrix, several of which produce spurious detection. Using a robust, but very suboptimal, covariance matrix derived from subsample bootstrapping, we find no evidence for parity violation.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Reduced density-matrix functional theory: Correlation and spectroscopy

In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2019

Cosmological lensing ratios with DES Y1, SPT, and Planck

Correlations between tracers of the matter density field and gravitational lensing are sensitive to the evolution of the matter power spectrum and the expansion rate across cosmic time. Appropriately defined ratios of such correlation functions, on the other hand, depend only on the angular diameter distances to the tracer objects and to the gravitational lensing source planes. Because of their simple cosmological dependence, such ratios can exploit available signal-to-noise ratio down to small angular scales, even where directly modelling the correlation functions is difficult. We present a measurement of lensing ratios using galaxy position and lensing data from the Dark Energy Survey, and CMB lensing data from the South Pole Telescope and Planck, obtaining the highest precision lensing ratio measurements to date. Relative to the concordance ΛCDM model, we find a best-fitting lensing ratio amplitude of A = 1.1 ± 0.1. We use the ratio measurements to generate cosmological constraints, focusing on the curvature parameter. We demonstrate that photometrically selected galaxies can be used to measure lensing ratios, and argue that future lensing ratio measurements with data from a combination of LSST and Stage-4 CMB experiments can be used to place interesting cosmological constraints, even after considering the systematic uncertainties associated with photometric redshift and galaxy shear estimation.

cosmological parameters↗

NASA NTRS1987

Self similarity of two point correlations in wall bounded turbulent flows

The structure of turbulence at a height y from a wall is affected by the local mean shear at y, by the direct effect of the wall on the eddies, and by the action of other eddies close to or far from the wall. Some researchers believe that a single one of these mechanisms is dominant, while others believe that these effects have to be considered together. It is important to understand the relative importance of these effects in order to develop closure models, for example for the dissipation or for the Reynolds stress equation, and to understand the eddy structure of cross correlation functions and other measures. The specific objective was to examine the two point correlation, R sub vv, of the normal velocity component v near the wall in a turbulent channel flow and in a turbulent boundary layer. The preliminary results show that even in the inhomogeneous turbulent boundary layer, the two-point correlation function may have self similar forms. The results also show that the effects of shear and of blocking are equally important in the form of correlation functions for spacing normal to the wall. But for spanwise spacing, it was found that the eddy structure is quire different in these near flows. So any theory for turbulent structure must take both these effects into account.

Hunt, J. C. R.↗

DOE OSTI2014

Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants

The few determinant (FED) methodology, introduced in our previous works for 1D lattices, is here adapted for the repulsive two-dimensional Hubbard model at half-filling and with finite doping fractions. Within this configuration mixing scheme, a given ground state with well defined spin and space group quantum numbers, is expanded in terms of a nonorthogonal symmetry-projected basis determined through chains of variation-after projection calculations. The results obtained for the ground state and correlation energies of half-filled and doped 4×4, 6×6, 8×8, and 10×10 lattices, as well as momentum distributions and spin-spin correlation functions in small lattices, compare well with those obtained using other state-of-the-art approximations. The structure of the intrinsic determinants resulting from the variational strategy is interpreted in terms of defects that encode information on the basic units of quantum fluctuations in the considered 2D systems. The varying nature of the underlying quantum fluctuations, reflected in a transition to a stripe regime for increasing onsite repulsions, is discussed using the intrinsic determinants belonging to a 16×4 lattice with 56 electrons. Such a transition is further illustrated by computing spin-spin and charge-charge correlation functions with the corresponding multireference FED wave functions. In good agreement with previous studies, the analysis of the pairing correlation functions reveals a weak enhancement of the extended s-wave and $d_x2-_y2$ pairing modes. Finally, given the quality of results here reported together with those previously obtained for 1D lattices and the parallelization properties of the FED scheme, we believe that symmetry projection techniques are very well suited for building ground state wave functions of correlated electronic systems, regardless of their dimensionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Structural and dynamic properties of solvated hydroxide and hydronium ions in water from ab initio modeling

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty mainly comes from a lack of accurate and efficient exchange–correlation functional in elucidating the amphiphilic nature and the ubiquitous proton transfer behaviors of the two ions. By adopting the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional in AIMD simulations, we systematically examine the amphiphilic properties, the solvation structures, the electronic structures, and the dynamic properties of the two water ions. In particular, we compare these results to those predicted by the PBE0-TS functional, which is an accurate yet computationally more expensive exchange–correlation functional. We demonstrate that the general-purpose SCAN functional provides a reliable choice for describing the two water ions. Specifically, in the SCAN picture of water ions, the appearance of the fourth and fifth hydrogen bonds near hydroxide stabilizes the pot-like shape solvation structure and suppresses the structural diffusion, while the hydronium stably donates three hydrogen bonds to its neighbors. We apply a detailed analysis of the proton transfer mechanism of the two ions and find the two ions exhibit substantially different proton transfer patterns. In conclusion, our AIMD simulations indicate that hydroxide diffuses more slowly than hydronium in water, which is consistent with the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

The DESI-Lensing Mock Challenge: large-scale cosmological analysis of 3x2-pt statistics

The current generation of large galaxy surveys will test the cosmological model by combining multiple types of observational probes. Realising the statistical promise of these new datasets requires rigorous attention to all aspects of analysis including cosmological measurements, modelling, covariance and parameter likelihood. In this paper we present the results of an end-to-end simulation study designed to test the analysis pipeline for the combination of the Dark Energy Spectroscopic Instrument (DESI) Year 1 galaxy redshift dataset and separate weak gravitational lensing information from the Kilo-Degree Survey, Dark Energy Survey and Hyper-Suprime-Cam Survey. Our analysis employs the 3x2-pt correlation functions including cosmic shear and galaxy-galaxy lensing, together with the projected correlation function of the spectroscopic DESI lenses. We build realistic simulations of these datasets including galaxy halo occupation distributions, photometric redshift errors, weights, multiplicative shear calibration biases and magnification. We calculate the analytical covariance of these correlation functions including the Gaussian, noise and super-sample contributions, and show that our covariance determination agrees with estimates based on the ensemble of simulations. We use a Bayesian inference platform to demonstrate that we can recover the fiducial cosmological parameters of the simulation within the statistical error margin of the experiment, investigating the sensitivity to scale cuts. This study is the first in a sequence of papers in which we present and validate the large-scale 3x2-pt cosmological analysis of DESI-Y1.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Imaginary time density-density correlations for two-dimensional electron gases at high density

We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

A one-dimensional theory for Higgs branch operators

We use supersymmetric localization to calculate correlation functions of half-BPS local operators in 3d N=4 superconformal field theories whose Lagrangian descriptions consist of vectormultiplets coupled to hypermultiplets. The operators we primarily study are certain twisted linear combinations of Higgs branch operators that can be inserted anywhere along a given line. These operators are constructed from the hypermultiplet scalars. They form a one-dimensional non-commutative operator algebra with topological correlation functions. The 2- and 3-point functions of Higgs branch operators in the full 3d N=4 theory can be simply inferred from the 1d topological algebra. After conformally mapping the 3d superconformal field theory from flat space to a round three-sphere, we preform supersymmetric localization using a supercharge that does not belong to any 3d N=2 subalgebra of the N=4 algebra. The result is a simple model that can be used to calculate correlation functions in the 1d topological algebra mentioned above. This model is a 1d Gaussian theory coupled to a matrix model, and it can be viewed as a gauge-fixed version of a topological gauged quantum mechanics. Our results generalize to non-conformal theories on S3 that contain real mass and Fayet-Iliopolous parameters. In conclusion, we also provide partial results in the 1d topological algebra associated with the Coulomb branch, where we calculate correlation functions of local operators built from the vectormultiplet scalars.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Measurement of forward-backward multiplicity correlations in lead-lead, proton-lead, and proton-proton collisions with the ATLAS detector

Two-particle pseudorapidity correlations are measured in √ s NN = 2.76TeV Pb + Pb, √ s NN = 5.02TeV p + Pb, and √s = 13 TeV pp collisions at the Large Hadron Collider (LHC), with total integrated luminosities of approximately 7μb –1 , 28 nb –1 , and 65 nb –1 , respectively. The correlation function C N (η 1 ,η 2 ) is measured as a function of event multiplicity using charged particles in the pseudorapidity range |η| < 2.4. The correlation function contains a significant short-range component, which is estimated and subtracted. After removal of the short-range component, the shape of the correlation function is described approximately by 1 + < a2 1 > 1/2 η 1 η 2 in all collision systems over the full multiplicity range. The values of < a 2 1 > 1/2 are consistent for the opposite-charge pairs and same-charge pairs, and for the three collision systems at similar multiplicity. The values of < a 2 1 > 1/2 and the magnitude of the short-range component both follow a power-law dependence on the event multiplicity. Here, the short-range component in p + Pb collisions, after symmetrizing the proton and lead directions, is found to be smaller at a given η than in pp collisions with comparable multiplicity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

Acousto-exciton interaction in a gas of 2D indirect dipolar excitons in the presence of disorder

A theory for the linear and quadratic responses of a 2D gas of indirect dipolar excitons to an external surface acoustic wave perturbation in the presence of a static random potential is considered. The theory is constructed both for high temperatures, definitely greater than the exciton gas condensation temperature, and at zero temperature by taking into account the Bose–Einstein condensation effects. The particle Green functions, the density–density correlation function, and the quadratic response function are calculated by the “cross” diagram technique. The results obtained are used to calculate the absorption of Rayleigh surface waves and the acoustic exciton gas drag by a Rayleigh wave. The damping of Bogoliubov excitations in an exciton condensate due to theirs scattering by a random potential has also been determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

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 OSTI2016

Advances in QCD sum-rule calculations

We review the recent progress in the applications of QCD sum rules to hadron properties with the emphasis on the following selected problems: (i) development of new algorithms for the extraction of ground-state parameters from two-point correlators; (ii) form factors at large momentum transfers from three-point vacuum correlation functions: (iii) properties of exotic tetraquark hadrons from correlation functions of four-quark currents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗