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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. Furthermore, we also consider various solvers to identify solutions of the GUCC equations. We use N 2 , H 2 O, and C 2 H 4 , and benchmark systems to illustrate the performance of the combined framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Deep ROSAT HRI observations of the Orion nebula region

We present results from three deep ROSAT high-resolution imager observations of the Orion Nebula star-forming region. The X-ray images contain over 1500 cataloged stars in a roughly 0.8 sq deg region centered on the Trapezium. In all, 389 distinct X-ray sources have been detected, at least two-thirds of which are associated with a single proper-motion cluster member. X-ray emission is detected from stars of all spectral types, from massive O- and B-type components of the Trapezium to the coolest, low-mass pre-main-sequence (PMS) stars. In this paper we focus primarily on X-ray emission from the late-type PMS stars. Of the approximately 100 late-type cluster members with measured spectral types, approximately three-fourths have been detected; we have derived X-ray luminosity upper limits for the remaining stars. We found coronal X-ray emission turns on around spectral type F6, with the upper envelope of activity increasing with deceasing effective temperature. When plotted in an X-ray luminosity versus bolometric luminosity diagram, late-type PMS stars lie below a 'saturation' line corresponding to L(sub x)/L(sub bol) approximately 10(exp -3). For approximately solar-mass PMS stars, we find a median X-ray luminosity approximately 1 x 10(exp 30) ergs/s. The late G, K, and M stars exhibit nearly a two order of magnitude spread in X-ray luminosity and in L(sub x)/L(sub bol) at a given effective temperature. Plots of X-ray activity versus v sin i rotational velocity and rotational period appear to show no clear dependence of activity on rotation. However, because only a small fraction of late-type PMS stars in the Orion Nebula have measured v sin i or P(sub rot) and because of uncertainties in L(sub x) and L(sub x)/L(sub bol), we believe the data are not conclusive on this point. Light curves of the detected X-ray sources have revealed at least 10 strong X-ray flares with characteristic rise times greater than or approximately equal to 1 hr and decay times ranging from approximately 2 to 12 hr. All the flares have X-ray energies in excess of 3 x 10(exp 35) ergs. Many of the X-ray sources associated with late-type cluster members have been observed in more than one ROSAT HRI exposure, allowing us to look for variability on the approximately 1 yr timescale between HRI observations. A statistical analysis of the resulting count rate ratios suggests that at least one-fourth of the late-type cluster stars are significantly variable on this timescale.

Gagne, Marc↗
DOE OSTI2020

Self-interaction error overbinds water clusters but cancels in structural energy differences

Here, we gauge the importance of self-interaction errors in density functional approximations (DFAs) for the case of water clusters. To this end, we used the Fermi–Löwdin orbital self-interaction correction method (FLOSIC) to calculate the binding energy of clusters of up to eight water molecules. Three representative DFAs of the local, generalized gradient, and metageneralized gradient families [i.e., local density approximation (LDA), Perdew–Burke–Ernzerhof (PBE), and strongly constrained and appropriately normed (SCAN)] were used. We find that the overbinding of the water clusters in these approximations is not a density-driven error. We show that, while removing self-interaction error does not alter the energetic ordering of the different water isomers with respect to the uncorrected DFAs, the resulting binding energies are corrected toward accurate reference values from higher-level calculations. In particular, self-interaction–corrected SCAN not only retains the correct energetic ordering for water hexamers but also reduces the mean error in the hexamer binding energies to less than 14 meV/ H 2 O from about 42 meV/ H 2 O for SCAN. By decomposing the total binding energy into many-body components, we find that large errors in the two-body interaction in SCAN are significantly reduced by self-interaction corrections. Higher-order many-body errors are small in both SCAN and self-interaction–corrected SCAN. These findings suggest that orbital-by-orbital removal of self-interaction combined with a proper DFA can lead to improved descriptions of water complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Substructure within clusters of galaxies

Surface number density contour maps based on Dressler's (1976, 1980) studies of 65 rich clusters are presented to demonstrate the frequent occurrence of substructure in these dense systems. A prescription is given for examining the significance of such structure and it is shown that structure on scales equal to or larger than 0.24 Mpc (H0 = 100 km/s Mpc) is present in approximately 40% of the clusters in this sample. Many of the remaining clusters are elongated. The contour plots are useful for comparison with X-ray surface brightness maps. Together with available velocity data, they also serve warning that many rich clusters may not be simply characterized by a single core radius and velocity dispersion.

Geller, M. J.↗
DOE OSTI2026

Spatially Accelerated Winding Numbers for Curved Geometry

The generalized winding number (GWN) is a scalar field that supports robust containment queries on curved geometry, including non-watertight, overlapping, and nested boundary representations. While queries can be easily parallelized over samples, direct evaluation on parametric curves and surfaces remains costly for large and complex models. Fast, state-of-the-art GWN approaches leverage a spatial index to approximate the GWN, typically coupled with a Taylor expansion which approximates the GWN contribution for far clusters of geometric primitives. However, such methods operate only on discrete inputs such as triangle meshes and point clouds, and would introduce containment errors near boundaries if applied to curved input. We extend support for fast GWN evaluation over arbitrary collections of NURBS curves in 2D and trimmed NURBS patches in 3D via a Bounding Volume Hierarchy that stores efficiently precomputed moment data in the hierarchy nodes. When querying the hierarchy, approximations for far clusters are used alongside direct evaluation for nearby NURBS primitives, achieving sub-linear complexity while preserving the geometric features in the vicinity of the query point. Central to our performance improvements is an adaptive subdivision strategy for NURBS primitives during a preprocessing phase, creating better spatial partitions while retaining the same accuracy for containment decisions as a direct evaluation. We demonstrate the performance and accuracy of our approach across a large collection of 2D and 3D datasets.

Computer science↗
DOE OSTI2021

ORCA: Outlier detection and Robust Clustering for Attributed graphs

Here, a framework is proposed to simultaneously cluster objects and detect anomalies in attributed graph data. Our objective function along with the carefully constructed constraints promotes interpretability of both the clustering and anomaly detection components, as well as scalability of our method. In addition, we developed an algorithm called Outlier detection and Robust Clustering for Attributed graphs (ORCA) within this framework. ORCA is fast and convergent under mild conditions, produces high quality clustering results, and discovers anomalies that can be mapped back naturally to the features of the input data. The efficacy and efficiency of ORCA is demonstrated on real world datasets against multiple state-of-the-art techniques.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Molecular dynamics study of interstitial He clusters in nickel

This study presents a molecular dynamics analysis focusing on the behavior of interstitial helium (He) clusters in nickel (Ni), examining their formation, stability, and migration energetics. Consistent with previous research, we found that the binding energies of interstitial helium within a helium cluster are positive and increase with the cluster size, indicating a preference for helium atoms to cluster together. However, our findings also reveal that while the formation energy increases monotonically with cluster size, the increase in binding energy is non-monotonic. Importantly, small He clusters were observed to be thermally unstable at reactor operational temperatures (approximately 600 K), with the He 2 cluster exhibiting instability even at room temperature. With a binding energy of 0.49 eV for a He 4 cluster, we hypothesize that for helium bubbles to form via homogeneous nucleation (i.e., through trap mutation) at reactor operating temperatures, the helium concentration must be high enough to facilitate the formation of helium clusters of at least size 4 or larger. As expected, interstitial helium and small helium clusters are highly mobile. This mobility was observed not only at room temperature but also at temperatures as low as approximately 200 K. Furthermore, the mean squared displacement method has been utilized to determine the migration barriers and the corresponding prefactors for clusters ranging from He 1 to He 6

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2000

The Age of the Inner Halo Globular Cluster NGC 6652

Hubble Space Telescope (HST) (V,I) photometry has been obtained for the inner halo globular cluster NGC 6652. The photometry reaches approximately 4 mag below the turn-off and includes a well populated horizontal branch (HB). This cluster is located close to the Galactic center at RGC approximately equal to 2.0 kpc with a reddening of E(V-I) = 0.15 +/- 0.02 and has a metallicity of [Fe/H] approximately equal to -0.85. Based upon DELTA V (sup SGB) (sub HB), NGC 6652 is 11.7 plus or minus 1.6 Gyr old. Using A HB precise differential ages for 47 Tuc (a thick disk globular), M107 and NGC 1851 (both halo clusters) were obtained. NGC 6652 appears to be the same age as 47 Tuc and NGC 1851 (within +/- 1.2 Gyr), while there is a slight suggestion that M107 is older than NGC 6652 by 2.3 +/- 1.5 Gyr. As this is a less than 2 sigma result, this issue needs to be investigated further before a definitive statement regarding the relative age of M107 and NGC 6652 may be made.

Chaboyer, Brian↗
NASA NTRS1995

Discovery of candidate cataclysmic variables in the post-core-collapse globular cluster NGC 6397

A photometric search for objects with H alpha emission in the globular cluster NGC 6397 has been carried out with the Hubble Space Telescope (HST) Planetary Camera. Images were obtained through the F675W (similar to Johnson R) and F656N (H alpha) filters, and photometry carried out on approximately 900 stars detected in the central approximately 38 x 35 arcseconds of the cluster. Limiting magnitudes of R approximately 21 and 19.5 were reached in the F675W and F656N images, respectively. Three H alpha-bright stars are found which have apparent magnitudes in the range R = 17.8-19.5. The corresponding absolute magnitudes (M(sub R) = 5.6-7.3) and inferred H alpha emission-line strengths (EW(H alpha) greater than or approximately equal to 15-26 A) make these objects good candidates to be cataclysmic variables (CVs) in this nearby, post-collapse cluster. All three H alpha-bright objects are found to be UV-bright in a photometric comparison of the F675W images with archival HST Faint Object Camera (FOC) images of the cluster center through the F220W and F346M filters. Such UV excesses further support the identification of these objects as candidates to be CVs in the cluster. The H alpha-bright stars are within the error circles of three X-ray sources previously found with the ROSAT High Resoltion Imager (HRI) and are likley to be the dominant source of the X-ray emission. The implied X-Ray to optical flux ratios (f(sub x)/f(sub v) approximately 0.8-4.2) are consistent with CVs known elsewhere in the Galaxy. Two additional stars with possible H alpha emission are also discussed, along the stars identified on the basis of UV emisssion. Preliminary completeness estimates suggest that these observations should be sensitive to approximately one-third to two-thirds of most varieties of CVs in the cluster, and that therefore greater than or approximately 5-10 CVs are likely to be present in the observed section of NGC 6397. Scaling these numbers to the cluster as a whole would increase these numbers by up to a factor of 2. A total CV population on the order of 5-20 is in reasonable with previous estimates made on the basis of X-ray observations, and with theoretical predictions scaled to this cluster.

Cool, Adrienne M.↗
NASA NTRS1993

Quasars in rich galaxy clusters

The evolution of AGN activity in rich clusters of galaxies is found to be approximately 5 times more rapid than that in poor clusters. This rapid evolution may be driven by evolution in the dynamics of galaxy cluster cores. Results from our spectroscopic studies of galaxies associated with quasars are consistent with this scenario, in that bright AGN are preferentially found in regions of lower velocity dispersion. Alternately, the evolution may be driven by formation of a dense intra-cluster medium (ICM). Galaxies close to quasars in rich cluster cores are much bluer (presumably gas rich) than galaxies in the cores of other rich clusters, in support of this model.

Ellingson, Erica↗
DOE OSTI2021

Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates

The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not explicitly consider the orbital degrees of freedom of the relevant CuO 2 planes. Here, we use a dynamical cluster quantum Monte Carlo approximation to study the orbital structure of the pairing interaction in the three-band Hubbard model, which treats the orbital degrees of freedom explicitly. We find that the interaction predominately acts between neighboring copper orbitals, but with significant additional weight appearing on the surrounding bonding molecular oxygen orbitals. By explicitly comparing these results to those from the simpler single-band Hubbard model, our study provides strong support for the single-band framework for describing superconductivity in the cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Variational approaches to constructing the many-body nuclear ground state for quantum computing

Here, we explore the preparation of specific nuclear states on gate-based quantum hardware using variational algorithms. Large-scale classical diagonalizations of the nuclear shell model have reached sizes of 10 9 –10 10 basis states but are still severely limited by computational resources. Quantum computing can, in principle, solve such systems exactly with exponentially fewer resources than classical computing. Exact solutions for large systems require many qubits and large gate depth, but variational approaches can effectively limit the required gate depth. We use the unitary coupled cluster approach to construct approximations of the ground-state vectors, later to be used in dynamics calculations. The testing ground is the phenomenological shell model space, which allows us to mimic the complexity of the internucleon interactions. We find that often one needs to minimize over a large number of parameters, using a large number of entanglements that makes the application on existing hardware challenging. Prospects for rapid improvements with more capable hardware are, however, very encouraging.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1982

Helium abundance enhancements in the solar wind

Evidence for a link between helium enhancements at 1 AU and transient coronal mass ejections is provided by the statistical analysis of 73 large helium abundance enhancement observations made by IMPs 6, 7 and 8 over 1972-1978. These events, in which helium abundance enhancement is greater than about 10%, are sporadic, sometimes clustered in time, occur approximately in phase with the solar cycle, and nearly 50% of them are associated with interplanetary shocks and/or geomagnetic activity sudden commencements. The plasma pattern associated with them is nevertheless independent of shock occurrence, and features high magnetic field strength, low alpha-proton velocity difference, and low proton temperature, suggesting that the enhancement is embedded in a closed, magnetically dominated structure that expands adiabatically. Evidence of an association between helium enhancement at 1 AU and type II and IV radio bursts in the corona is presented.

Borrini, G.↗
NASA NTRS1993

Gas dynamic simulations of galaxy formation

Results are presented from a simulation modeling the formation of a group of galaxies in a 'standard' cold, dark matter universe with delta = 1, h sub 0 = 50 km/(s(Mpc)), baryon fraction omega sub b = 0.1 and spectrum normalization sigma sub 8 = 0.6 (bias parameter b = 1.7). Initial conditions are generated within a periodic box with comoving length 16 Mpc in a manner constrained to produce a small cluster of total mass approximately 10 exp 14 solar mass. Two sets of 643 particles are used to model the dark matter and baryon fluids. Each gas particle represents 1.08 x 10 exp -8 solar mass, implying an L* galaxy is resolved by approximately 1000 particles. The system is evolved self-consistently in three dimensions using the combined N-body/hydrodynamic scheme P3MSPH up to a final redshift z = 1. Evolving to the present is prohibited by the fact that the mean density in the simulated volume is above critical and the entire volume would be going nonlinear beyond this point, We are currently analyzing another run with somewhat poorer mass resolution which was evolved to the present.

Evrard, August E.↗
NASA NTRS1997

Theoretical Characterization of the NNO...O3 and NNO...O Complexes

The bonding mechanisms and bond strengths of complexes between two molecular and/or atomic species will be discussed. The implications of complex formation for stratospheric chemistry will be presented. Results of theoretical calculations on NNO ... O3 and NNO ...O will be used as specific examples to illustrate the principles of complex formation. The equilibrium structures and binding energies of these complexes will be presented as well as shifts in other molecular properties due to complexation, such as vibrational frequencies. Thermal dissociation rates will be presented. The theoretical methodology used in this study consists of high-level coupled-cluster calculations and more approximate density functional theory approaches, together with large one-particle basis sets.

Lee, Timothy J.↗
NASA NTRS2003

Physics of Galaxy Clusters and How it Affects Cosmological Tests

We have worked on the analysis of the Chandra observations of the distant clusters of galaxies, and on exploring new ways to obtain cosmological constraints from the cluster data. Some of the scientific results are discussed below: (1) Evolution of the cluster scaling relations at z is approximately 0.5; (2) Using gas mass as a proxy for the total cluster mass.

Vikhlinin, Alexey↗
NASA NTRS2004

The Remarkable 2003-2004 Winter and Other Recent Warm Winters in the Arctic Stratosphere Since the Late 1990s

The 2003-2004 Arctic winter was remarkable in the 40-year record of meteorological analyses. A major warming beginning in early January 2004 led to nearly two months of vortex disruption with high-latitude easterlies in the middle to lower stratosphere. The upper stratospheric vortex broke up in late December, but began to recover by early January, and in February and March was the strongest since regular observations began in 1979. The lower stratospheric vortex broke up in late January. Comparison with two previous years, 1984-1985 and 1986-1987, with prolonged mid-winter warming periods shows unique characteristics of the 2003-2004 warming period: The length of the vortex disruption, the strong and rapid recovery in the upper stratosphere, and the slow progression of the warming from upper to lower stratosphere. January 2004 zonal mean winds in the middle and lower stratosphere were over two standard deviations below average. Examination of past variability shows that the recent frequency of major stratospheric warmings (seven in the past six years) is unprecedented. Lower stratospheric temperatures were unusually high during six of the past seven years, with five having much lower than usual potential for PSC formation and ozone loss (nearly none in 1998-1999, 2001-2002 and 2003-2004, and very little in 1997-1998 and 2000-2001). Middle and upper stratospheric temperatures, however, were unusually low during and after February. The pattern of five of the last seven years with very low PSC potential would be expected to occur randomly once every approximately 850 years. This cluster of warm winters, immediately following a period of unusually cold winters, may have important implications for possible changes in interannual variability and for determination and attribution of trends in stratospheric temperatures and ozone.

Manney, Gloria L.↗
NASA NTRS2003

A Proposal to Investigate Outstanding Problems in Astronomy

During the past year the ACS science team has concentrated on analyzing ACS observations, writing papers, and disseminating our results to the astronomy community at conferences and workshops around the world. We also have put considerable effort in getting our results to the public via public lectures and through press releases. Taking a very broad view of our program, we are investigating the evolution of galaxies and clusters of galaxies from their birth, approximately one billion years after the beginning of the Universe, to the present. We have found and characterized a population of galaxies that are no more than 1.4 billion years old. These may well be the Universe s first generation of infant galaxies. Looking at the Universe 500,000 years later, we see what appears to be a cluster of galaxies just beginning to form (a proto-cluster) around a luminous radio galaxy. Moving forward in time and closer to the present, we are studying clusters of galaxies that are less than half the age of the Universe. Our observations and analysis lead us to the important conclusion that the elliptical galaxies in these clusters must have had their last significant star formation some three billion years earlier, which is about the time when the proto-cluster was forming. Coming still closer to home, we are observing nearby massive clusters of galaxies that are approximately 12 billion years old. The gravity from these large aggregates of dark and luminous matter is so strong it warps space-time itself, and makes the cluster act as a cosmic telescope that magnifies the distant galaxies behind the cluster. We used the magnified (or lensed) galaxies to map the distribution of the dominant matter within the clusters, which is the so-called dark matter (the matter is invisible, and its nature is unknown). We also are using these cosmic telescopes to study the distant lensed galaxies that would otherwise be too small and too faint to be seen even by Hubble and the ACS.

Ford, Holland↗