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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

A Suzaku X-ray Observation of One Orbit of the Supergiant Fast X-ray Transient IGR J16479-4514

We report on a 250 ks long X-ray observation of the supergiant fast X-ray transient (SFXT) IGR J16479-4514 performed with Suzaku in 2012 February. During this observation, about 80% of the short orbital period (P(sub orb) approximates 3.32 days) was covered as continuously as possible for the first time. The source light curve displays variability of more than two orders of magnitude, starting with a very low emission state (10(exp −13) erg / sq cm/s; 1-10 keV) lasting the first 46 ks, consistent with being due to the X-ray eclipse by the supergiant companion. The transition to the uneclipsed X-ray emission is energy dependent. Outside the eclipse, the source spends most of the time at a level of 6-7X10)(exp−12) erg/sq. cm/s) punctuated by two structured faint flares with a duration of about 10 and 15 ks, respectively, reaching a peak flux of 3-4X10(exp −11) erg/sq. cm./S, separated by about 0.2 in orbital phase. Remarkably, the first faint flare occurs at a similar orbital phase of the bright flares previously observed in the system. This indicates the presence of a phase-locked large scale structure in the supergiant wind, driving a higher accretion rate onto the compact object. The average X-ray spectrum is hard and highly absorbed, with a column density, NH, of 10*exp 23)/sq cm, clearly in excess of the interstellar absorption. There is no evidence for variability of the absorbing column density, except that during the eclipse, where a less absorbed X-ray spectrum is observed. A narrow Fe K-alpha emission line at 6.4 keV is viewed along the whole orbit, with an intensity which correlates with the continuum emission above 7 keV. The scattered component visible during the X-ray eclipse allowed us to directly probe the wind density at the orbital separation, resulting in rho(sub w)=7X10(exp −14) g/cubic cm. Assuming a spherical geometry for the supergiant wind, the derived wind density translates into a ratio M(sub w)/v(sub infinity) = 7X10(exp −17) Solar M/km which, assuming terminal velocities in a large range 500-3000 km/s, implies an accretion luminosity two orders of magnitude higher than that observed. As a consequence, a mechanism should be at work reducing the mass accretion rate. Different possibilities are discussed.

J164794514↗
NASA NTRS2018

Spitzer Secondary Eclipses of Qatar-1b

Aims: Previous secondary eclipse observations of the hot Jupiter Qatar-1B in the Ks band suggest that it may have an unusually high day-side temperature, indicative of minimal heat redistribution. There have also been indications that the orbit may be slightly eccentric, possibly forced by another planet in the system. We investigate the day-side temperature and orbital eccentricity using secondary eclipse observations with Spitzer. Methods: We observed the secondary eclipse with Spitzer/IRAC (Infrared Array Camera) in subarray mode, in both 3.6 and 4.5 micron wavelengths. We used pixel-level de-correlation to correct for Spitzer's intra-pixel sensitivity variations and thereby obtain accurate eclipse depths and central phases. Results: Our 3.6 micron eclipse depth is 0.149 plus or minus 0.051 percent and the 4.5 micron depth is 0.273 plus or minus 0.049 percent. Fitting a blackbody planet to our data and two recent Ks band eclipse depths indicates a brightness temperature of 1506 plus or minus 71 degrees Kelvin. Comparison to model atmospheres for the planet indicates that its degree of longitudinal heat redistribution is intermediate between fully uniform and day-side only. The day-side temperature of the planet is unlikely to be as high (1885 degrees Kelvin) as indicated by the ground-based eclipses in the Ks band, unless the planet's emergent spectrum deviates strongly from model atmosphere predictions. The average central phase for our Spitzer eclipses is 0.4984 plus or minus 0.0017, yielding [a model parameter] e cos omega equal to minus 0.0028 plus or minus 0.0027. Our results are consistent with a circular orbit, and we constrain e cos omega much more strongly than has been possible with previous observations.

Garhart, Emily↗
NASA NTRS2018

Secondary eclipses of WASP-18b – near-infrared observations with the Anglo-Australian Telescope, the Magellan Clay Telescope and the LCOGT network

We present new eclipse observations for one of the hottest ‘hot Jupiters', WASP-18b, for which previously published data from HST WFC3 and Spitzer have led to radically conflicting conclusions about the composition of this planet’s atmosphere. We measure eclipse depths of 0.15 ± 0.02 per cent at Ks and 0.07 ± 0.01 per cent at z′ bands. Using the VSTAR line-by-line radiative transfer code and both these new observations with previously published data, we derive a new model of the planetary atmosphere. We have varied both the metallicity and C/O ratio in our modelling, and find no need for the extreme metallicity suggested by Sheppard et al. Our best-fitting models slightly underestimate the emission at z′ band and overestimate the observed flux at Ks-band. To explain these discrepancies, we examine the impact on the planetary emission spectrum of the presence of several types of hazes which could form on the night side of the planet. Our Ks-band eclipse flux measurement is lower than expected from clear atmosphere models and this could be explained by haze particles larger than 0.2 μm with the optical properties of Al2O3, CaTiO3 or MgSiO3. We find that z′-band measurements are important for understanding the contribution of photochemical hazes with particles smaller than 0.1 μm at the top of the atmosphere.

L. Kedziora-Chudczer↗
NASA NTRS2021

THE 450DAYS X-RAY MONITORING OF THE CHANGING-LOOK AGN 1ES 1927+654

1ES 1927+654 is a nearby active galactic nucleus (AGN) which underwent a changing-look event in early 2018, developing prominent broad Balmer lines which were absent in previous observations. We have followed up this object in the X-rays with an ongoing campaign that started in May 2018, and that includes 265 NICER (for a total of 678 ks) and 14 Swift/XRT (26 ks) observations, as well as three simultaneous XMM-Newton/NuSTAR (158/169 ks) exposures. In the X-rays, 1ES 1927+654 shows a behaviour unlike any previously known AGN. The source is extremely variable both in spectral shape and flux, and does not show any correlation between X-ray and UV flux on timescales of hours or weeks/months. After the outburst the power-law component almost completely disappeared, and the source showed an extremely soft continuum dominated by a blackbody component. The temperature of the blackbody increases with the luminosity, going from kT ∼ 80 eV (for a 0.3–2 keV luminosity of L(0.3−2) ∼ 10^(41.5) erg/s) to ∼ 200 eV (for L(0.3−2) ∼ 10^(44) erg/s). The spectra show evidence of ionized outflows, and of a prominent feature at ∼ 1 keV, which can be reproduced by a broad emission line. The unique characteristics of 1ES 1927+654 in the X-ray band suggest that it belongs to a new type of changing-look AGN. Future X-ray surveys might detect several more objects with similar properties.

C. Ricci↗
NASA NTRS2021

The 450 Day X-Ray Monitoring of the Changing-look AGN 1ES 1927+654

1ES 1927+654 is a nearby active galactic nucleus (AGN) that underwent a changing-look event in early 2018, developing prominent broad Balmer lines that were absent in previous observations. We have followed up this object in the X-rays with an ongoing campaign that started in 2018 May and that includes 265 NICER (for a total of 678 ks) and 14 Swift/XRT (26 ks) observations, as well as three simultaneous XMM-Newton/NuSTAR (158/169 ks) exposures. In the X-rays, 1ES 1927+654 shows a behavior unlike any previously known AGN. The source is extremely variable both in spectral shape and flux and does not show any correlation between X-ray and UV flux on timescales of hours or weeks/months. After the outburst, the power-law component almost completely disappeared, and the source showed an extremely soft continuum dominated by a blackbody component. The temperature of the blackbody increases with the luminosity, going from kT∼80 eV (for a 0.3–2 keV luminosity ofL0.3−2∼1041.5erg s−1) to∼200 eV (forL0.3−2∼1044erg s−1). The spectra show evidence of ionized outflows and of a prominent feature at ∼1 keV, which can be reproduced by a broad emission line. The unique characteristics of1ES 1927+654 in the X-ray band suggest that it belongs to a new type of changing-look AGN. Future X-ray surveys might detect several more objects with similar properties.

Astrophysical black holes↗
NASA NTRS2022

Polarization Constraints on the X-ray Corona in Seyfert Galaxies: MCG-05-23-16

We report on the first observation of a radio-quiet Active Galactic Nucleus (AGN) inpolarized X-rays: the Seyfert 1.9 galaxy MCG-05-23-16. This source was pointed at with theImaging X-ray Polarimetry Explorer(IXPE) starting on May 14, 2022 for a net observing timeof 486 ks, simultaneously with XMM-Newton(58 ks) andNuSTAR(83 ks). A polarizationdegreeΠsmaller than 4.7% (at the 99% confidence level) is derived in the 2–8 keV energyrange, where emission is dominated by the primary component ascribed to the hot corona.The broad-band spectrum, inferred from a simultaneous fit to theIXPE,NuSTAR, and XMM-Newtondata, is well reproduced by a power law with photon indexΓ=1.85±0.01and ahigh-energy cutoffEC=120±15keV. A comparison with Monte Carlo simulations showsthat a lamp-post and a conical geometry of the corona are consistent with the observed upperlimit, a slab geometry is allowed only if the inclination angle of the system is less than 50◦

A Marinucci↗
NASA NTRS2023

Uncovering the Geometry of the Hot X-Ray Corona in the Seyfert Galaxy NGC 4151 with IXPE

We present an X-ray spectropolarimetric analysis of the bright Seyfert galaxy NGC 4151. The source has been observed with the Imaging X-ray Polarimetry Explorer (IXPE) for 700 ks, complemented with simultaneous XMM–Newton (50 ks) and NuSTAR (100 ks) pointings. A polarization degree Π = 4.9 ± 1.1 per cent and angle Ψ = 86° ± 7° east of north (68 per cent confidence level) are measured in the 2–8 keV energy range. The spectropolarimetric analysis shows that the polarization could be entirely due to reflection. Given the low reflection flux in the IXPE band, this requires, however, a reflection with a very large (>38 per cent) polarization degree. Assuming more reasonable values, a polarization degree of the hot corona ranging from ∼4 to ∼8 per cent is found. The observed polarization degree excludes a ‘spherical’ lamppost geometry for the corona, suggesting instead a slab-like geometry, possibly a wedge, as determined via Monte Carlo simulations. This is further confirmed by the X-ray polarization angle, which coincides with the direction of the extended radio emission in this source, supposed to match the disc axis. NGC 4151 is the first active galactic nucleus with an X-ray polarization measure for the corona, illustrating the capabilities of X-ray polarimetry and IXPE in unveiling its geometry.

NGC 4151↗
DOE OSTI2024

Measurement of the Photoproduction Cross-Section of f1(1285) in the Exclusive Reactions p¿ p'K±KSp± AT 7.5 < E¿ < 11.5 GeV with GlueX at Jefferson Lab

The f1(1285) meson is commonly understood to belong to the axial-vector nonet as the low-mass isoscalar partner to the f1(1420) but has been suggested as a candidate for a KK?+c.c molecule. A nearly mass-degenerate 0?+ state has been observed in ? p scattering that calls into question the established branching ratios of the f1(1285) decays. Recently, the differential cross-section for the photoproduction of f1(1285) was measured by the CLAS experiment and the results disagreed with theoretical predictions. Additionally, the CLAS experiment did not observe a mass-degenerate 0?+ state. We present the results of the first photoproduction cross-section measurement d?/dt of f1(1285) at 7.5 < E? < 11.5 GeV from the GlueX experiment at Thomas Jefferson National Accelerator Facility in the reactions ? p ? p?K?Ks?+ and ? p ? p?K+Ks??. We find that the production mechanism of f1(1285) is consistent with t-channel exchange. We also observe a difference in the differential cross-section of f1(1285) as a function of ?t as measured in the charge conjugated K?Ks?± decay modes that we hypothesize to be due to baryonic N? interference. The observed distributions of M(KK) and M(K?) are consistent with both a q ¯ q state and predictions for a KK?+c.c molecular state. Additionally, we find that the cross-section at low M(KK?) is dominated by the 1++ state.

Viducic, Tyler↗
DOE OSTI2023

$\mathrm{DRAGON}$: A multi-GPU orbital-free density functional theory molecular dynamics simulation package for modeling of warm dense matter

As progress in electronic structure theoretical methods is made, ab initio molecular dynamics (MD) based on orbital-free density functional theory (OF-DFT) is becoming increasingly more successful at substituting the traditional, very accurate but computationally costly Kohn–Sham (KS) approach for simulations of matter at the challenging warm dense matter (WDM) regime. However, despite the significant cost alleviation of eliminating the dependence on the KS orbitals, OF-DFT MD runs require ~10 2 to 10 3 CPU cores running for days, or even weeks, for simulations of systems comprised of 10 2 to 10 3 atoms, depending on thermodynamic conditions. Here we present DRAGON, a multi-GPU OF-DFT MD code for fast and efficient simulations of WDM. With a relatively small allocation of resources (4 to 8 GPU devices) it can provide an order of magnitude speedup for simulations containing $\mathscr{O}$(10 4 ) atoms and target systems composed of $\mathscr{O}$(10 5 ) atoms at conditions within the WDM regime, which is currently outside the capabilities of CPU codes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

The numerical integration of the exchange–correlation (XC) potential is one of the primary computational bottlenecks in Gaussian basis set Kohn–Sham density functional theory (KS-DFT). To achieve optimal performance and accuracy, care must be taken in this numerical integration to preserve local sparsity as to allow for near linear weak scaling with system size. This leads to an integration scheme with several performance critical kernels which must be hand optimized for each architecture of interest. As the set of available accelerator hardware goes more diverse, a key challenge for developers of KS-DFT software is to maintain performance portability across a wide range of computational architectures. In this article, we examine a modular software design pattern which decouples the implementation details of performance critical kernels from the expression of high-level algorithmic workflows in a device-agnostic language such as C++; thus allowing for developers to target existing and emerging accelerator hardware within a single code base. We consider the efficacy of such a design pattern in the numerical integration of the XC potential by demonstrating its ability to achieve performance portability across a set of accelerator architectures which are representative of those on current and future U.S. Department of Energy Leadership Computing Facilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core– electron binding energy (CEBE) analysis. We extend the development of realspace pseudopotential methods to calculating 1s, 2s, and 2p 3/2 CEBEs of third-row elements (S, P, and Si) within the framework of Kohn–Sham density-functional theory (KS-DFT). The new approach systematically prevents variational collapse and simplifies core-excited orbital selection within dense energy level distributions. However, careful error cancellation analysis is required to achieve accuracy comparable to all-electron methods and experiments. Combined with real-space KS-DFT implementation, this development enables large-scale simulations with both Dirichlet boundary conditions and periodic boundary conditions.

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

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Predicting and understanding the chemical bond is one of the major challenges of computational quantum chemistry. Kohn–Sham density functional theory (KS-DFT) is the most common method, but approximate density functionals may not be able to describe systems where multiple electronic configurations are equally important. Multiconfigurational wave functions, on the other hand, can provide a detailed understanding of the electronic structures and chemical bonds of such systems. In the complete active space self-consistent field (CASSCF) method, one performs a full configuration interaction calculation in an active space consisting of active electrons and active orbitals. However, CASSCF and its variants require the selection of these active spaces. This choice is not black box; it requires significant experience and testing by the user, and thus active space methods are not considered particularly user-friendly and are employed only by a minority of quantum chemists. Our goal is to popularize these methods by making it easier to make good active space choices. Here, we present a machine learning protocol that performs an automated selection of active spaces for chemical bond dissociation calculations of main group diatomic molecules. The protocol shows high prediction performance for a given target system as long as a properly correlated system is chosen for training. Good active spaces are correctly predicted with a considerably better success rate than random guess (larger than 80% precision for most systems studied). Our automated machine learning protocol shows that a “black-box” mode is possible for facilitating and accelerating the large-scale calculations on multireference systems where single-reference methods such as KS-DFT cannot be applied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Kohn–Sham Density in a Slater Orbital Basis Set

Finite, atom-centered Slater basis sets are used to determine approximate Kohn–Sham molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared difference between the Kohn–Sham density and the full configuration interaction density. As a result of the finite basis, a weight factor is introduced to balance the two minimization components. Results herein show that this can be done systematically, without sensitive dependence on the choice of scaling factor. In addition, the algorithm is applied to the LiH diatomic for fractional electron counts, where stretching the bond introduces significant reorganization of the electron density. As a result, the analysis will show the correct KS orbital structure and reveal the effects of correlation and electron locality on the KS solutions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Exact and Model Exchange-Correlation Potentials for Open-Shell Systems

The conventional approaches to the inverse density functional theory problem typically assume nondegeneracy of the Kohn–Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. Here, we present a generalization of the inverse density functional theory problem that can seamlessly admit degenerate KS eigenvalues. Additionally, we allow for fractional occupancy of the Kohn–Sham orbitals to also handle noninteracting ensemble-v-representable densities, as opposed to just noninteracting pure-v-representable densities. We present the exact exchange-correlation (XC) potentials for six open-shell systems–four atoms (Li, C, N, and O) and two molecules (CN and CH 2 )–using accurate ground-state densities from configuration interaction calculations. We compare these exact XC potentials with model XC potentials obtained using nonlocal (B3LYP, SCAN0) and local/semilocal (SCAN, PBE, PW92) XC functionals. Although the relative errors in the densities obtained from these DFT functionals are of $O$(10 –3 to 10 –2 ), the relative errors in the model XC potentials remain substantially large–$O$(10 –1 to 10 0 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning

The ground state electron density — obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations — contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the training data, while comprehensively sampling system configurations using thermalization. Our ML models are less reliant on heuristics, and being based on Bayesian neural networks, enable uncertainty quantification. We show that our models incur significantly lower data generation costs while allowing confident — and when verifiable, accurate — predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at multi-million-atom scales. Moreover, such predictions can be carried out using only modest computational resources.

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

Real-space Kohn–Sham density functional theory for complex energy applications

Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.

Zhang, Zeyi↗
DOE OSTI2021

Probing Systematic Bias in Low-redshift Type Ia Supernova Measurements by Cross Analyzing Surface Brightness and Hubble Residuals

For low-redshift (z < 0.1) SN Ia samples used in several cosmological analyses over the past decade, we probe for systematic bias by looking for correlations between surface brightness (SB) measurements and Hubble residuals (HR). For 292 SNe Ia, we measure SB at the location of the SN Ia from publicly available Pan-STARRS (PS1) images. The Hubble residuals are from two recent measurements with low-z SNe Ia that overlap the PS1 footprint: (1) the DES 3 yr cosmology analysis, with 120 overlapping low-z SNe Ia from the Harvard-Smithsonian Center for Astrophysics surveys and Carnegie Supernova Project, and (2) the PS1 single-telescope analysis, with 172 overlapping low-z SNe Ia from the Foundation Supernova Survey. This study is motivated by previous reports of anomalous inefficiencies and flux scatter for transients on bright galaxies. Here, we compare HR distributions of the bright and faint halves of the SB distribution: the mean HR values differ by ${\rm{\Delta }}\overline{\mathrm{HR}}$ = 0.031 ± 0.018, consistent with no difference at the 2σ level. We also perform a Kolmogorov–Smirnov (KS) test for the bright and faint half HR distributions, and conclude that the two distributions are statistically consistent with a KS p-value of 0.07. However, if future studies with larger data sets find ${\rm{\Delta }}\overline{\mathrm{HR}}\sim 0.03$ with high significance, this difference would be a leading systematic uncertainty in measurements of the dark energy equation of state, w.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The Gaia DR2 parallax zero-point: hierarchical modelling of red clump stars

ABSTRACT The systematic offset of Gaia parallaxes has been widely reported with Gaia’s second data release, and it is expected to persist in future Gaia data. In order to use Gaia parallaxes to infer distances to high precision, we develop a hierarchical probabilistic model to determine the Gaia parallax zero-point offset along with the calibration of an empirical model for luminosity of red clump stars by combining astrometric and photometric measurements. Using a cross-matched sample of red clump stars from the Apache Point Observatory Galactic Evolution Experiment and Gaia Data Release 2 (DR2), we report the parallax zero-point offset in DR2 to be $\varpi _0 = -48 \pm 1\,\mu \text{as}$. We infer the red clump absolute magnitude to be −1.622 ± 0.004 in Ks, 0.435 ± 0.004 in G, −1.019 ± 0.004 in J, and −1.516 ± 0.004 in H. The intrinsic scatter of the red clump is ∼0.09 mag in J, H, and Ks, or ∼ 0.12 mag in G. We tailor our models to accommodate more complex analyses such as investigating the variations of the parallax zero-point with each source’s observed magnitude, observed colour, and sky position. In particular, we find fluctuations of the zero-point across the sky to be of order or less than a few 10s of $\mu \text{as}$.

Chan, Victor C.↗