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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

Near carbon K-edge X-ray absorption fine structure spectra of a series of fluorine-substituted ethenes and acetone have been studied using coupled cluster and density functional theory (DFT) polarization propagator methods, as well as the static-exchange (STEX) approach. With the complex polarization propagator (CPP) implemented in coupled cluster theory, relaxation effects following the excitation of core electrons are accounted for in terms of electron correlation, enabling a systematic convergence of these effects with respect to electron excitations in the cluster operator. Coupled cluster results have been used as benchmarks for the assessment of propagator methods in DFT as well as the state-specific static-exchange approach. Calculations on ethene and 1,1-difluoroethene illustrate the possibility of using nonrelativistic coupled cluster singles and doubles (CCSD) with additional effects of electron correlation and relativity added as scalar shifts in energetics. It has been demonstrated that CPP spectra obtained with coupled cluster singles and approximate doubles (CC2), CCSD, and DFT (with a Coulomb attenuated exchange-correlation functional) yield excellent predictions of chemical shifts for vinylfluoride, 1,1-difluoroethene, trifluoroethene, as well as good spectral features for acetone in the case of CCSD and DFT. Following this, CPP-DFT is considered to be a viable option for the calculation of X-ray absorption spectra of larger {pi}-conjugated systems, and CC2 is deemed applicable for chemical shifts but not for studies of fine structure features. The CCSD method as well as the more approximate CC2 method are shown to yield spectral features relating to {pi}*-resonances in good agreement with experiment, not only for the aforementioned molecules but also for ethene, cis-1,2-difluoroethene, and tetrafluoroethene. The STEX approach is shown to underestimate {pi}*-peak separations due to spectral compressions, a characteristic which is inherent to this method.

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

Coupled-channel Dπ, Dη and $ {D}_s\overline{K}$ scattering from lattice QCD

We present the first lattice QCD study of coupled-channel Dπ, Dη and $ {D}_s\overline{K}$ scattering in isospin-1/2 in three partial waves. Using distillation, we compute matrices of correlation functions with bases of operators capable of resolving both meson and mesonmeson contributions to the spectrum. These correlation matrices are analysed using a variational approach to extract the finite-volume energy eigenstates. Utilising Lüscher’s method and its extensions, we constrain scattering amplitudes in S, P and D-wave as a function of energy. By analytically continuing the scattering amplitudes to complex energies, we investigate the S-matrix singularities. Working at m π ≈ 391 MeV, we find a pole corresponding to a J P = 0 + near-threshold bound state with a large coupling to Dπ. We also find a deeply bound J P = 1 - state, and evidence for a J P = 2 + narrow resonance coupled predominantly to Dπ. Elastic Dπ scattering in the isospin-3/2 channel is studied and we find a weakly repulsive interaction in S-wave.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne 6+ , and Ne 8+ ?

The development of better approximations to the exact exchange-correlation functional is essential to the accuracy of density functionals. A recent study indicated that functionals with few parameters offer more accurate electron densities than recently developed many-parameter functionals for light closed-shell atomic systems. In this study, we calculated electron densities, their gradients, and Laplacians of Ne, Ne 6+ , and Ne 8+ using 19 electronic structure methods, and we compared them to the CCSD reference results. Two basis sets, namely, aug-cc-pωCV5Z and aug-cc-pV5Z, are utilized in the calculations. We found that the choice of basis set has a significant impact on the errors and rankings of some of the selected methods. The errors of electron densities, their gradients, and Laplacians calculated with the aug-cc-pV5Z basis set are substantially reduced, especially for Minnesota density functionals, as compared to the results using the aug-cc-pωCV5Z basis set (a larger basis set utilized in earlier work (Medvedev et al. Science2017, 355, 49–52)). The rankings of the M06 suite of functionals among the 19 methods are greatly improved with the aug-cc-pV5Z basis set. Furthermore, the performances of the HSE06, BMK, MN12-L, and MN12-SX functionals are also improved with the aug-cc-pV5Z basis set. The M06 suite of functionals is capable of providing accurate electron densities, gradients, and Laplacians using the aug-cc-pV5Z basis set, and thus it is suitable for a wide range of applications in chemistry and physics.

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

Polarized and unpolarized gluon PDFs: Generative machine learning applications for lattice QCD matrix elements at short distance and large momentum

Lattice quantum chromodynamics (QCD) calculations share a defining challenge by requiring a small finite range of spatial separation z between quark/gluon bilinears for controllable power corrections in the perturbative QCD factorization, and a large hadron boost p z for a successful determination of collinear parton distribution functions (PDFs). However, these two requirements make the determination of PDFs from lattice data very challenging. We present the application of generative machine learning algorithms to estimate the polarized and unpolarized gluon correlation functions utilizing short-distance data and extending the correlation up to z p z ≲ 14 , surpassing the current capabilities of lattice QCD calculations. We train physics-informed machine learning algorithms to learn from the short-distance correlation at z ≲ 0.36 fm and take the limit, p z → ∞ , thereby minimizing possible contamination from the higher-twist effects for a successful reconstruction of the polarized gluon PDF. We also expose the bias and problems with underestimating uncertainties associated with the use of model-dependent and overly constrained functional forms, such as x α ( 1 − x ) β and its variants to extract PDFs from the lattice data. We propose the use of generative machine learning algorithms to mitigate these issues and present our determination of the polarized and unpolarized gluon PDFs in the nucleon. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

A general framework for removing point-spread function additive systematics in cosmological weak lensing analysis

ABSTRACT Cosmological weak lensing measurements rely on a precise measurement of the shear two-point correlation function (2PCF) along with a deep understanding of systematics that affect it. In this work, we demonstrate a general framework for detecting and modelling the impact of PSF systematics on the cosmic shear 2PCF and mitigating its impact on cosmological analysis. Our framework can detect PSF leakage and modelling error from all spin-2 quantities contributed by the PSF second and higher moments, rather than just the second moments, using the cross-correlations between galaxy shapes and PSF moments. We interpret null tests using the HSC Year 3 (Y3) catalogs with this formalism and find that leakage from the spin-2 combination of PSF fourth moments is the leading contributor to additive shear systematics, with total contamination that is an order-of-magnitude higher than that contributed by PSF second moments alone. We conducted a mock cosmic shear analysis for HSC Y3 and find that, if uncorrected, PSF systematics can bias the cosmological parameters Ωm and S8 by ∼0.3σ. The traditional second moment-based model can only correct for a 0.1σ bias, leaving the contamination largely uncorrected. We conclude it is necessary to model both PSF second and fourth moment contaminations for HSC Y3 cosmic shear analysis. We also reanalyse the HSC Y1 cosmic shear analysis with our updated systematics model and identify a 0.07σ bias on Ωm when using the more restricted second moment model from the original analysis. We demonstrate how to self-consistently use the method in both real space and Fourier space, assess shear systematics in tomographic bins, and test for PSF model overfitting.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Two-point correlator of twist-2 light-ray operators in N=4 SYM in BFKL approximation

We generalize local operators of the leading twist-2 of N = 4 SYM theory to the case of complex Lorentz spin j using principal series representation of sl(2,R). We give the direct computation of correlation function of two such non-local operators in the BFKL regime when j → 1. The correlator appears to have the expected conformal coordinate dependence governed by the anomalous dimension of twist-2 operator in NLO BFKL approximation predicted by Kotikov and Lipatov.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The Alcock–Paczynski effect from Lyman- α forest correlations: analysis validation with synthetic data

The three-dimensional distribution of the Ly α forest has been extensively used to constrain cosmology through measurements of the baryon acoustic oscillations (BAO) scale. However, more cosmological information could be extracted from the full shapes of the Ly α forest correlations through the Alcock–Paczynski (AP) effect. In this work, we prepare for a cosmological analysis of the full shape of the Ly α forest correlations by studying synthetic data of the extended Baryon Oscillation Spectroscopic Survey (eBOSS). We use a set of 100 eBOSS synthetic data sets in order to validate such an analysis. These mocks undergo the same analysis process as the real data. We perform a full-shape analysis on the mean of the correlation functions measured from the 100 eBOSS realizations, and find that our model of the Ly α correlations performs well on current data sets. We show that we are able to obtain an unbiased full-shape measurement of D M /D H (z eff ), where D M is the transverse comoving distance, D H is the Hubble distance, and z eff is the effective redshift of the measurement. We test the fit over a range of scales, and decide to use a minimum separation of r min = 25 h –1 Mpc. Here, we also study and discuss the impact of the main contaminants affecting Ly α forest correlations, and give recommendations on how to perform such analysis with real data. While the final eBOSS Ly α BAO analysis measured D M /D H (z eff = 2.33) with 4 per cent statistical precision, a full-shape fit of the same correlations could provide an $\sim 2~{{\ \rm per\ cent}}$ measurement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Fluctuating intertwined stripes in the strange metal regime of the Hubbard model

Strongly correlated electron systems host a variety of poorly understood correlations in their high-temperature normal state. Unlike ordered phases defined by order parameters, regions of the normal state are often defined through unconventional properties such as strange metallic transport or spectroscopic pseudogaps. Characterizing the microscopic correlations in the normal state is necessary to elucidate mechanisms that lead to these properties and their connection to ground-state orders. Here, in this paper, we establish the presence of intertwined charge and spin stripes in the strange metal normal state of the Hubbard model using determinant quantum Monte Carlo calculations. The charge and spin density waves constituting the stripes are fluctuating and short ranged; yet they obey a mutual commensurability relation and remain microscopically interlocked, as evidenced through measurements of three-point spin-spin-hole correlation functions. Our findings demonstrate the ability of many-body numerical simulations to unravel the microscopic correlations that define quantum states of matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride

We apply a hybrid density functional theory approach, based on a tuned and screened range-separated hybrid (SRSH) exchange-correlation functional, to describe the optoelectronic properties of defective gallium nitride (GaN). SRSH and time-dependent SRSH (TDSRSH) are tuned to produce accurate energetics for the pristine material and applied to the study of a series of point defects in bulk GaN, a blue light-emitting material that degrades in the presence of defects. We first establish the accuracy of the method by comparing the predicted quasiparticle gap and low-energy excitation spectra of (TD)SRSH and many-body perturbation theory for both pristine GaN and GaN containing a single nitrogen vacancy. Aided by the reduced computational cost of (TD)SRSH, we then report on three additional technologically relevant point defects and defect complexes in GaN: the gallium vacancy, the carbon interstitial, and the carbon-silicon complex. We compute the low-energy optical absorption spectra for these defects and show the presence of defect-centered transitions. Furthermore, by estimating the Stokes shift, we predict, in agreement with previous studies, that the carbon substitutional defect is a candidate for the detrimental yellow luminescence in GaN. Furthermore, this study indicates that TDSRSH is a promising and computationally feasible approach for quantitatively accurate, first-principles modeling of defective semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Theoretical study of influencing factors on the dispersion of bulk band-gap edges and the surface states in topological insulators Bi{sub 2}Te{sub 3} and Bi{sub 2}Se{sub 3}

The dispersion of the band-gap edge states in bulk topological insulators Bi{sub 2}Te{sub 3} and Bi{sub 2}Se{sub 3} is considered within density functional theory. The dependences of this dispersion both on the approximation used for an exchange-correlation functional at fixed unit cell parameters and atomic positions and on these parameters and positions that are obtained upon structural relaxation performed using a certain approximated functional are analyzed. The relative position of the Dirac point of topologically protected surface states and the valence band maximum in the surface electronic structure of the topological insulators is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1991

Exact hierarchical clustering in one dimension

The present adhesion model-based one-dimensional simulations of gravitational clustering have yielded bound-object catalogs applicable in tests of analytical approaches to cosmological structure formation. Attention is given to Press-Schechter (1974) type functions, as well as to their density peak-theory modifications and the two-point correlation function estimated from peak theory. The extent to which individual collapsed-object locations can be predicted by linear theory is significant only for objects of near-characteristic nonlinear mass.

Williams, B. G.↗
NASA NTRS1997

The Richness Dependence of Galaxy Cluster Correlations: Results From A Redshift Survey Of Rich APM Clusters

We analyze the spatial clustering properties of a new catalog of very rich galaxy clusters selected from the APM Galaxy Survey. These clusters are of comparable richness and space density to Abell Richness Class greater than or equal to 1 clusters, but selected using an objective algorithm from a catalog demonstrably free of artificial inhomogeneities. Evaluation of the two-point correlation function xi(sub cc)(r) for the full sample and for richer subsamples reveals that the correlation amplitude is consistent with that measured for lower richness APM clusters and X-ray selected clusters. We apply a maximum likelihood estimator to find the best fitting slope and amplitude of a power law fit to x(sub cc)(r), and to estimate the correlation length r(sub 0) (the value of r at which xi(sub cc)(r) is equal to unity). For clusters with a mean space density of 1.6 x 10(exp -6) h(exp 3) MpC(exp -3) (equivalent to the space density of Abell Richness greater than or equal to 2 clusters), we find r(sub 0) = 21.3(+11.1/-9.3) h(exp -1) Mpc (95% confidence limits). This is consistent with the weak richness dependence of xi(sub cc)(r) expected in Gaussian models of structure formation. In particular, the amplitude of xi(sub cc)(r) at all richnesses matches that of xi(sub cc)(r) for clusters selected in N-Body simulations of a low density Cold Dark Matter model.

Croft, R. A. C.↗
DOE OSTI2012

THE YOUNG OPEN CLUSTERS KING 12, NGC 7788, AND NGC 7790: PRE-MAIN-SEQUENCE STARS AND EXTENDED STELLAR HALOS

The stellar contents of the open clusters King 12, NGC 7788, and NGC 7790 are investigated using MegaCam images. Comparisons with isochrones yield an age <20 Myr for King 12, 20-40 Myr for NGC 7788, and 60-80 Myr for NGC 7790 based on the properties of stars near the main-sequence turnoff (MSTO) in each cluster. The reddening of NGC 7788 is much larger than previously estimated. The luminosity functions (LFs) of King 12 and NGC 7788 show breaks that are attributed to the onset of pre-main-sequence (PMS) objects, and comparisons with models of PMS evolution yield ages that are consistent with those measured from stars near the MSTO. In contrast, the r' LF of main-sequence stars in NGC 7790 is matched to r' = 20 by a model that is based on the solar neighborhood mass function. The structural properties of all three clusters are investigated by examining the two-point angular correlation function of blue main-sequence stars. King 12 and NGC 7788 are each surrounded by a stellar halo that extends out to a radius of 5 arcmin ({approx}3.4 pc). It is suggested that these halos form in response to large-scale mass ejection early in the evolution of the clusters, as predicted by models. In contrast, blue main-sequence stars in NGC 7790 are traced out to a radius of {approx}7.5 arcmin ({approx}5.5 pc), with no evidence of a halo. It is suggested that all three clusters may have originated in the same star-forming complex, but not in the same giant molecular cloud.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

A new self-consistent procedure for calculating the total energy with an orbital-dependent density functional approximation (DFA), the generalized optimized effective potential (GOEP), is developed in the present work. The GOEP is a nonlocal Hermitian potential that delivers the sets of occupied and virtual orbitals and minimizes the total energy. The GOEP optimization leads to the same minimum as does the orbital optimization. The GOEP method is promising as an effective optimization approach for orbital-dependent functionals, as demonstrated for the self-consistent calculations of the random phase approximation (RPA) to the correlation functionals in the particle–hole (ph) and particle–particle (pp) channels. The results show that the accuracy in describing the weakly interacting van der Waals systems is significantly improved in the self-consistent calculations. In particular, the important single excitations contribution in non-self-consistent RPA calculations can be captured self-consistently through the GOEP optimization, leading to orbital renormalization, without using the single excitations in the energy functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces

We consider a steady-state (but transient) situation in which a warm dense aggregate is a two-temperature system with equilibrium electrons at temperature Te, ions at Ti, and Te ≠ Ti. Such states are achievable by pump–probe experiments. For warm dense hydrogen in such a two-temperature situation, we investigate nuclear quantum effects (NQEs) on structure and thermodynamic properties, thereby delineating the limitations of ordinary ab initio molecular dynamics. We use path integral molecular dynamics (PIMD) simulations driven by orbital-free density functional theory (OFDFT) calculations with state-of-the-art noninteracting free-energy and exchange-correlation functionals for the explicit temperature dependence. We calibrate the OFDFT calculations against conventional (explicit orbitals) Kohn–Sham DFT. We find that when the ratio of the ionic thermal de Broglie wavelength to the mean interionic distance is larger than about 0.30, the ionic radial distribution function is meaningfully affected by the inclusion of NQEs. Moreover, NQEs induce a substantial increase in both the ionic and electronic pressures. This confirms the importance of NQEs for highly accurate equation-of-state data on highly driven hydrogen. For Te > 20 kK, increasing Te in the warm dense hydrogen has slight effects on the ionic radial distribution function and equation of state in the range of densities considered. In addition, we confirm that compared with thermostatted ring-polymer molecular dynamics, the primitive PIMD algorithm overestimates electronic pressures, a consequence of the overly localized ionic description from the primitive scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex

Environmental effects in excitation energy transfer have mostly been modeled by baths of harmonic oscillators, but to what extent such modeling provides a reliable description of actual interactions between molecular systems and environments remains an open issue. Here, we address this issue by investigating fluctuations in the excitation energies of the light harvesting 2 complex using a realistic all-atomistic simulation of the potential energy surface. Our analyses reveal that molecular motions exhibit significant anharmonic features, even for underdamped intramolecular vibrations. In particular, we find that the anharmonicity contributes to the broadening of spectral densities and substantial overlaps between neighboring peaks, which complicates the meaning of mode frequencies constituting a bath model. Thus, we develop a strategy to construct a minimally underdamped harmonic bath that has a clear connection to all-atomistic dynamics by utilizing actual normal modes of molecules but optimizing their frequencies such that the resulting bath model can best reproduce the all-atomistic simulation results. By subtracting the underdamped contribution from the entire fluctuations, we also show that identifying a residual spectral density representing all other contributions with overdamped behavior is possible. We find that this can be fitted well with a well-established analytic form of a spectral density function or, alternatively, modeled as explicit time dependent fluctuations with muti-exponential or power law type correlation functions. We provide an assessment and the implications of these possibilities. The approach presented here can also serve as a general strategy to construct a simplified bath model that can effectively represent the underlying all-atomistic bath dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1974

Direct measurement of sound sources in air jets using the crossed beam correlation technique

Properties of density fluctuations were measured in the turbulent regions of a 2.54 cm air jet, at M = 0.7, 1.0 and 1.94. After calibration tests, it was found that the absorption of infrared radiation at 4.3 microns by the naturally present quantities of carbon-dioxide in air was directly proportional to the air density if a sufficiently wide bandpass (0.08 microns) was used. Moreover, regions of the band could be selected that adequately discriminated against temperature variations. The cross-correlation of two such beams intersecting in the jet gave a measure of the local properties at the intersection point. A derivation is presented relating the local density correlation function to the self and shear generated noise in the far field of the jet. The measured correlations are used to predict the axial distribution of source strengths and the spectrum of noise due to a unit volume of turbulence.

Damkevala, R. J.↗