Search NASA⌕ Search

SEARCH · Search NASA

Results for “cluster methods”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

A Survey of Variable Extragalactic Sources with XTE's All Sky Monitor (ASM)

The original goal of the project was the near real-time detection of AGN utilizing the SSC 3 of the ASM on XTE which does a deep integration on one 100 square degree region of the sky. While the SSC never performed sufficiently well to allow the success of this goal, the work on the project has led to the development of a new analysis method for coded aperture systems which has now been applied to ASM data for mapping regions near clusters of galaxies such as the Perseus Cluster and the Coma Cluster. Publications are in preparation that describe both the new method and the results from mapping clusters of galaxies.

Jernigan, Garrett↗
DOE OSTI2021

Synthetic galaxy clusters and observations based on Dark Energy Survey Year 3 Data

ABSTRACT We develop a novel data-driven method for generating synthetic optical observations of galaxy clusters. In cluster weak lensing, the interplay between analysis choices and systematic effects related to source galaxy selection, shape measurement, and photometric redshift estimation can be best characterized in end-to-end tests going from mock observations to recovered cluster masses. To create such test scenarios, we measure and model the photometric properties of galaxy clusters and their sky environments from the Dark Energy Survey Year 3 (DES Y3) data in two bins of cluster richness $\lambda \in [30; 45)$, $\lambda \in [45; 60)$ and three bins in cluster redshift ($z\in [0.3; 0.35)$, $z\in [0.45; 0.5)$ and $z\in [0.6; 0.65)$. Using deep-field imaging data, we extrapolate galaxy populations beyond the limiting magnitude of DES Y3 and calculate the properties of cluster member galaxies via statistical background subtraction. We construct mock galaxy clusters as random draws from a distribution function, and render mock clusters and line-of-sight catalogues into synthetic images in the same format as actual survey observations. Synthetic galaxy clusters are generated from real observational data, and thus are independent from the assumptions inherent to cosmological simulations. The recipe can be straightforwardly modified to incorporate extra information, and correct for survey incompleteness. New realizations of synthetic clusters can be created at minimal cost, which will allow future analyses to generate the large number of images needed to characterize systematic uncertainties in cluster mass measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Reconstruction of Central European daily weather types back to 1763

Weather type classifications (WTCs) are a simple tool to analyse variations in weather patterns. Long series of WTCs could be used to address decadal changes in weather as a basis for studying changes in variability or extremes or for addressing contributions of sea-surface temperature or external forcings using climate models. However, there is no long series of daily objective weather types (WTs). A new method (Shortest Mahalanobis Distance, SMD) using daily European weather data is developed to reconstruct WTCs back in time. Here the SMD method is applied on the Cluster Analysis of Principal Components (CAP9) classification used by MeteoSwiss. The CAP9 daily WT time series (computed with ERA-40) is used as reference over the 1958–1998 period. Daily data (temperature, mean sea level pressure and pressure tendency) from 13 European stations covering the period 1763–2009 are used for the reconstruction. The reference CAP9 is reduced from nine to seven types so the new daily WTC is called CAP7. As an assessment, CAP7 is compared to the original classification CAP9 and to the same WTs computed with the Twentieth Century Reanalysis (20CR and 20CRv2c). Over the reference period up to 90% of all the daily WTs can be correctly reproduced in the new WTC compared to the original series, with higher reliability in winter than in summer. In addition, the reliability of the classification is increasing from 1763 onward. The annual occurrence of each type reveals some trends, mostly a decrease in the number of cyclonic days and an increase of cyclonic days.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Community detection and unveiling of hierarchy in networks: a density-based clustering approach

Abstract The unveiling of communities within a network or graph, and the hierarchization of its members that results is of utmost importance in areas ranging from social to biochemical networks, from electronic circuits to cybersecurity. We present a statistical mechanics approach that uses a normalized Gaussian function which captures the impact of a node within its neighborhood and leads to a density-ranking of nodes by considering the distance between nodes as punishment. A hill-climbing procedure is applied to determine the density attractors and identify the unique parent (leader) of each member as well as the group leader. This organization of the nodes results in a tree-like network with multiple clusters, the community tree. The method is tested using synthetic networks generated by the LFR benchmarking algorithm for network sizes between 500 and 30,000 nodes and mixing parameter between 0.1 and 0.9 . Our results show a reasonable agreement with the LFR results for low to medium values of the mixing parameter and indicate a very mild dependence on the size of the network.

Felfli, Zineb (ORCID:0000000275294635)↗
DOE OSTI2013

Study on glass-forming ability and hydrogen storage properties of amorphous Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0, 4) alloys

Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0, 4) amorphous alloys were prepared by rapid solidification, using a melt-spinning technique. X-ray diffraction and differential scanning calorimetry analysis were employed to measure their microstructure, thermal stability and glass-forming ability, and hydrogen storage properties were studied by means of PCTPro2000. Based on differential scanning calorimetry results, their glass-forming ability and thermal stability were investigated by Kissinger method, Lasocka curves and atomic cluster model, respectively. The results indicate that glass-forming ability, thermal properties and hydrogen storage properties in the Mg-rich corner of Mg–Ni–La–Co system alloys were enhanced by Co substitution for La. It can be found that the smaller activation energy (ΔΕ) and frequency factor (υ{sub 0}), the bigger value of B (glass transition point in Lasocka curves), and higher glass-forming ability of Mg–Ni–La–Co alloys would be followed. In addition, atomic structure parameter (λ), deduced from atomic cluster model is valuable in the design of Mg–Ni–La–Co system alloys with good glass-forming ability. With an increase of Co content from 0 to 4, the hydrogen desorption capacity within 4000 s rises from 2.25 to 2.85 wt.% at 573 K. - Highlights: • Amorphous Mg{sub 60}Ni{sub 30}La{sub 10−x}Co{sub x} (x = 0 and 4) alloys were produced by melt spinning. • The GFA and hydrogen storage properties were enhanced by Co substitution for La. • With an increase of Co content, the hydrogen desorption capacity rises at 573 K.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model

Here, we propose a reformulation of the traditional (T) triples correction to the coupled cluster singles and doubles (CCSD) energy in terms of local Hartree–Fock (HF) orbitals such that its structural form aligns with our recently developed linear-scaling divide–expand–consolidate (DEC) coupled cluster family of local correlation methods. In a DEC-CCSD(T) calculation, a basis of local occupied and virtual HF orbitals is used to partition the correlated calculation on the full system into a number of independent atomic fragment and pair fragment calculations, each performed within a truncated set of the complete orbital space. In return, this leads to a massively parallel algorithm for the evaluation of the DEC-CCSD(T) correlation energy, which formally scales linearly with the size of the full system and has a tunable precision with respect to a conventional CCSD(T) calculation via a single energy-based input threshold. The theoretical developments are supported by proof of concept DEC-CCSD(T) calculations on a series of medium-sized molecular systems.

Algorithms↗
DOE OSTI2015

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2 – 28 Clusters

In this Article, we review the role of gas-phase, size-selected protonated water clusters, H+(H2O)n, in the analysis of the microscopic mechanics responsible for the behavior of the excess proton in bulk water. We extend upon previous studies of the smaller, two-dimensional sheet-like structures to larger (n≥10) assemblies with three-dimensional cage morphologies which better mimic the bulk environment. Indeed, clusters in which a complete second solvation shell forms around a surface-embedded hydronium ion yield vibrational spectra where the signatures of the proton defect display strikingly similar positions and breadth to those observed in dilute acids. We investigate effects of the local structure and intermolecular interactions on the large red shifts observed in the proton vibrational signature upon cluster growth using various theoretical methods. We show that, in addition to sizeable anharmonic couplings, the position of the excess proton vibration can be traced to large increases in the electric field exerted on the embedded hydronium ion upon formation of the first and second solvation shells. MAJ acknowledges support from the U.S. Department of Energy under Grant No. DE-FG02- 06ER15800 as well as the facilities and staff of the Yale University Faculty of Arts and Sciences High Performance Computing Center, and by the National Science Foundation under Grant No. CNS 08-21132 that partially funded acquisition of the facilities. SMK and SSX acknowledge support from the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Fournier, Joseph A.↗
DOE OSTI2019

Sequestration of Radionuclides in Metal–Organic Frameworks from Density Functional Theory Calculations

The high porosity, modularity, and synthetic diversity of metal-organic frameworks (MOFs) make them attractive candidate materials for selective sensing, separation, and sequestration of the radionuclides present in the nuclear wastes. Here, we use Density Functional Theory (DFT) calculations to determine the favorability of ion-exchange at the metal node of Tc, U, Th, Am, and Cm in Zr-, U-, and Th-based MOF clusters. A range of DFT methods, including several exchange-correlation functionals, DFT+U technique, relativistic effects, and magnetic effects are employed to establish robustness in the results. We also explore various reference states of ions including the vacuum, continuum water medium and explicit water molecules surrounding ions. Substitution of Tc, Am, Cm, and Th is believed to be energetically favorable in all the MOFs using ions surrounded by explicit water molecules as a reference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6

Abstract A member of the RMn 6 Sn 6 rare-earth family materials, TbMn 6 Sn 6 , recently showed experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we use quantum Monte Carlo (QMC) and density functional theory with Hubbard U (DFT + U ) calculations to examine the electronic structure of TbMn 6 Sn 6 . To do so, we optimize accurate, correlation-consistent pseudopotentials for Tb and Sn using coupled-cluster and configuration–interaction (CI) methods. We find that DFT + U and single-reference QMC calculations suffer from the same overestimation of the magnetic moments as meta-GGA and hybrid density functional approximations. Our findings point to the need for improved orbitals/wavefunctions for this class of materials, such as natural orbitals from CI, or for the inclusion of multi-reference effects that capture the static correlations for an accurate prediction of magnetic properties. DFT + U with Mn magnetic moments adjusted to the experiment predict the Dirac crossing in bulk to be close to the Fermi level, within ~120 meV, in agreement with the experiments. Our non-stoichiometric slab calculations show that the Dirac crossing approaches even closer to the Fermi level, suggesting the possible realization of Chern magnetism in this limit.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Searching for metastable particles using graph computing

The reconstruction of charged particle trajectories at the Large Hadron Collider and future colliders relies on energy depositions in sensors placed at distances ranging from a centimeter to a meter from the colliding beams. We propose a method of detecting charged particles that decay invisibly after traversing a short distance of about 25 cm inside the experimental apparatus. One of the decay products may constitute the dark matter known to be 84% of all matter at galactic and cosmological distance scales. Our method uses graph computing to cluster spacepoints recorded by two-dimensional silicon pixel sensors into mathematically-defined patterns. The algorithm may be implemented on silicon-based integrated circuits using field-programmable gate array technology to augment or replace traditional computing platforms.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Machine learning enabled quantification of the hydrogen bonds inside the polyelectrolyte brush layer probed using all-atom molecular dynamics simulations

The configuration of densely grafted charged polyelectrolyte (PE) brushes is strongly dictated by the properties and behavior of the counterions that screen the PE brush charges and the solvent molecules (typically water) that solvate the brush molecules and these screening counterions. Only recently, efforts have been made to study the PE brushes atomistically, thereby shedding light on the properties of brush-supported ions and water molecules. However, even for such efforts, there are limitations associated with using a generic definition to estimate certain properties of water and ions inside the brush layer. For example, water–water hydrogen bonds (HBs) will behave differently for locations outside and inside the brush layer, given the fact that the densely closely grafted PE brush molecules create a soft nanoconfinement where the water connectivity becomes highly disrupted: therefore, using the same definition to quantify the HBs inside and outside the brush layer will be unwise. In this paper, we address this limitation by employing an unsupervised machine learning (ML) approach to predict the water–water hydrogen bonding inside a cationic PE brush layer modeled using all-atom molecular dynamics (MD) simulations. Here, the ML method, which relies on a clustering approach and uses the equilibrium coordinates of the water molecules (obtained from the all-atom MD simulations) as the input, is capable of identifying the structural modification of water–water HBs (revealed through appropriate clustering of the data) inside the PE brush layer induced soft nanoconfinement. Such capabilities would not have been possible by using a generic definition of the HBs. Our calculations lead to four key findings: (1) the clusters formed inside and outside the brush layer are structurally similar; (2) the margin of the cluster is shorter inside the PE brush layer confirming the possible disruption of the HBs inside the PE brush layer; (3) the average “hydrogen–acceptor-oxygen–donor-oxygen” angle that defines the HB is reduced for the HBs formed inside the brush layer; (4) the use of the generic definition (definition usable for characterizing the HBs in brush-free bulk) leads to an overprediction of the number of HBs formed inside the PE brush layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N{sup 6}) to O(N{sup 5}), with remarkably low error. Combined with a T{sub 1}-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Spectroscopic and theoretical studies of the low-lying states of BaO{sup +}

The BaO{sup +} cation is of interest from the perspectives of electronic structure and the potential for cooling to ultra-cold temperatures. Spectroscopic data for the ion have been obtained using a two-color photoionization technique. The ionization energy for BaO was found to be 6.8123(3) eV. The ground state of BaO{sup +} was identified as X{sup 2}Σ{sup +}, and both vibrational and rotational constants were determined. Vibrationally resolved spectra were recorded for A{sup 2}Π, the first electronically excited state. These data yielded the term energy, vibrational frequency, and the spin-orbit interaction constant. Relativistic electronic structure calculations were carried out using multi-reference configuration interaction (MRCI), coupled cluster and density functional theory methods. Transition moments for the pure vibrational and A{sup 2}Π-X{sup 2}Σ{sup +} transitions were predicted using the MRCI method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th–U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac–Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the 5 Σ$+\atop{0g}$ state.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

On the absolute age of the metal-rich globular M71 (NGC 6838). I. Optical photometry

We investigated the absolute age of the Galactic globular cluster M71 (NGC 6838) using optical ground-based images (u{sup ′},g{sup ′},r{sup ′},i{sup ′},z{sup ′}) collected with the MegaCam camera at the Canada–France–Hawaii Telescope (CFHT). We performed a robust selection of field and cluster stars by applying a new method based on the 3D (r{sup ′},u{sup ′}−g{sup ′},g{sup ′}−r{sup ′}) color–color–magnitude diagram. A comparison between the color–magnitude diagram (CMD) of the candidate cluster stars and a new set of isochrones at the locus of the main sequence turn-off (MSTO) suggests an absolute age of 12 ± 2 Gyr. The absolute age was also estimated using the difference in magnitude between the MSTO and the so-called main sequence knee, a well-defined bending occurring in the lower main sequence. This feature was originally detected in the near-infrared bands and explained as a consequence of an opacity mechanism (collisionally induced absorption of molecular hydrogen) in the atmosphere of cool low-mass stars. The same feature was also detected in the r′, u{sup ′}−g{sup ′}, and in the r{sup ′},g{sup ′}−r{sup ′} CMD, thus supporting previous theoretical predictions by Borysow et al. The key advantage in using the Δ{sub TO}{sup Knee} as an age diagnostic is that it is independent of uncertainties affecting the distance, the reddening, and the photometric zero point. We found an absolute age of 12 ± 1 Gyr that agrees, within the errors, with similar age estimates, but the uncertainty is on average a factor of two smaller. We also found that the Δ{sub TO}{sup Knee} is more sensitive to the metallicity than the MSTO, but the dependence vanishes when using the difference in color between the MSK and the MSTO.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Glueballs at physical pion mass

Glueballs are investigated through gluonic operators on two $ N_f=2+1 $ RBC/UKQCD gauge ensembles at the physical pion mass. The statistical errors of glueball correlation functions are considerably reduced through the cluster decomposition error reduction (CDER) method. The Bethe-Salpeter wave functions are obtained for the scalar, tensor, and pseudoscalar glueballs by using spatially extended glueball operators defined through the gauge potential $ A_\mu(x) $ in the Coulomb gauge. These wave functions exhibit similar features of non-relativistic two-gluon systems and are used to optimize the signals of the related correlation functions at the early time regions, where the ground state masses are extracted. These masses are close to those from the quenched approximation and indicate the possible existence of glueballs at the physical point. The resonance feature of glueballs and the mixing with conventional mesons and multi-hadron systems should be considered in a more systematic lattice study.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Reducing model bias in a deep learning classifier using domain adversarial neural networks in the MINERvA experiment

We present a simulation-based study using deep convolutional neural networks (DCNNs) to identify neutrino interaction vertices in the MINERvA passive targets region, and illustrate the application of domain adversarial neural networks (DANNs) in this context. DANNs are designed to be trained in one domain (simulated data) but tested in a second domain (physics data) and utilize unlabeled data from the second domain so that during training only features which are unable to discriminate between the domains are promoted. MINERvA is a neutrino-nucleus scattering experiment using the NuMI beamline at Fermilab. A-dependent cross sections are an important part of the physics program, and these measurements require vertex finding in complicated events. To illustrate the impact of the DANN we used a modified set of simulation in place of physics data during the training of the DANN and then used the label of the modified simulation during the evaluation of the DANN. In conclusion, we find that deep learning based methods offer significant advantages over our prior track-based reconstruction for the task of vertex finding, and that DANNs are able to improve the performance of deep networks by leveraging available unlabeled data and by mitigating network performance degradation rooted in biases in the physics models used for training.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗