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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Dark Energy Survey Year 3 Results: Constraints on cosmological parameters and galaxy bias models from galaxy clustering and galaxy-galaxy lensing using the redMaGiC sample

We constrain cosmological parameters and galaxy-bias parameters using the combination of galaxy clustering and galaxy-galaxy lensing measurements from the Dark Energy Survey Year-3 data. We describe our modeling framework and choice of scales analyzed, validating their robustness to theoretical uncertainties in small-scale clustering by analyzing simulated data. Using a linear galaxy bias model and redMaGiC galaxy sample, we obtain constraints on the matter content of the universe to be $\Omega_{\rm m} = 0.325^{+0.033}_{-0.034}$. We also implement a non-linear galaxy bias model to probe smaller scales that includes parameterizations based on hybrid perturbation theory, and find that it leads to a 17% gain in cosmological constraining power. Using the redMaGiC galaxy sample as foreground lens galaxies, we find the galaxy clustering and galaxy-galaxy lensing measurements to exhibit significant signals akin to decorrelation between galaxies and mass on large scales, which is not expected in any current models. This likely systematic measurement error biases our constraints on galaxy bias and the $S_8$ parameter. We find that a scale-, redshift- and sky-area-independent phenomenological decorrelation parameter can effectively capture this inconsistency between the galaxy clustering and galaxy-galaxy lensing. We perform robustness tests of our methodology pipeline and demonstrate stability of the constraints to changes in the theory model. After accounting for this decorrelation, we infer the constraints on the mean host halo mass of the redMaGiC galaxies from the large-scale bias constraints, finding the galaxies occupy halos of mass approximately $1.5 \times 10^{13} M_{\odot}/h$.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A new constraint on galaxy–halo connections of [O ii ] emitters via HOD modelling with angular clustering and luminosity functions from the Subaru HSC survey

ABSTRACT Establishing a robust connection model between emission-line galaxies (ELGs) and their host dark haloes is of paramount importance in anticipation of upcoming redshift surveys. We propose a novel halo occupation distribution (HOD) framework that incorporates galaxy luminosity, a key observable reflecting ELG star-formation activity, into the galaxy occupation model. This innovation enables prediction of galaxy luminosity functions (LFs) and facilitates joint analyses using both angular correlation functions (ACFs) and LFs. Using physical information from luminosity, our model provides more robust constraints on the ELG–halo connection compared to methods relying solely on ACF and number density constraints. Our model was applied to $\rm [O\, {\small II}]$-emitting galaxies observed at two redshift slices at $z=1.193$ and 1.471 from the Subaru Hyper Suprime-Cam PDR2. Our model effectively reproduces observed ACFs and LFs observed in both redshift slices. Compared to the established Geach et al. HOD model, our approach offers a more nuanced depiction of ELG occupation across halo mass ranges, suggesting a more realistic representation of ELG environments. Our findings suggest that ELGs at $z\sim 1.4$ may evolve into Milky-Way-like galaxies, as their inferred halo masses evolve accordingly based on the extended Press–Schechter formalism, highlighting their role as potential building blocks in galaxy formation scenarios. By incorporating the LF as a constraint linking galaxy luminosity to halo properties, our HOD model provides a more precise understanding of ELG-host halo relationships. Furthermore, this approach facilitates the generation of high-quality ELG mock catalogues for future surveys. As the LF is a fundamental observable, our framework is potentially applicable to diverse galaxy populations, offering a versatile tool for analysing data from next-generation galaxy surveys.

Ishikawa, Shogo (ORCID:0000000221184211)↗
NASA NTRS1991

Comparison of likely candidate models for Abell cluster structures against the observed distribution

The amount of structure in the Abell cluster distribution is compared with a variety of 'likely candidate' models, including a minimal isocurvature baryon model, a low-density universe model with baryons and cosmic strings, and a model with hot dark matter and cosmic strings. The hot dark matter and cosmic string model does best at reproducing the characteristics of the observed data sample.

Batuski, David J.↗
DOE OSTI2022

Dark Energy Survey year 3 results: Constraints on cosmological parameters and galaxy-bias models from galaxy clustering and galaxy-galaxy lensing using the redMaGiC sample

We constrain cosmological parameters and galaxy-bias parameters using the combination of galaxy clustering and galaxy-galaxy lensing measurements from the Dark Energy Survey (DES) year-3 data. We describe our modeling framework and choice of scales analyzed, validating their robustness to theoretical uncertainties in small-scale clustering by analyzing simulated data. Using a linear galaxy-bias model and redMaGiC galaxy sample, we obtain 10% constraints on the matter density of the Universe. Here, we also implement a nonlinear galaxy-bias model to probe smaller scales that includes parametrization based on hybrid perturbation theory and find that it leads to a 17% gain in cosmological constraining power. We perform robustness tests of our methodology pipeline and demonstrate stability of the constraints to changes in the theory model. Using the redMaGiC galaxy sample as foreground lens galaxies and adopting the best-fitting cosmological parameters from DES year-1 data, we find the galaxy clustering and galaxy-galaxy lensing measurements to exhibit significant signals akin to decorrelation between galaxies and mass on large scales, which is not expected in any current models. This likely systematic measurement error biases our constraints on galaxy bias and the S 8 parameter. We find that a scale-, redshift- and sky-area-independent phenomenological decorrelation parameter can effectively capture this inconsistency between the galaxy clustering and galaxy-galaxy lensing. We trace the source of this correlation to a color-dependent photometric issue and minimize its impact on our result by changing the selection criteria of redMaGiC galaxies. Using this new sample, our constraints on the S 8 parameter are consistent with previous studies and we find a small shift in the Ω m constraints compared to the fiducial redMaGiC sample. We infer the constraints on the mean host-halo mass of the redMaGiC galaxies in this new sample from the large-scale bias constraints, finding the galaxies occupy halos of mass approximately 1.6 × 10 13 M ⊙ /h.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

First Principles Modeling of Cluster-Based Solid Electrolytes (Final Technical Report)

Given the trend of global warming and the urgent need to transition from fossil fuels to green energy, lithium-ion batteries continue to be an integral part of our lives. Design, development, and understanding of novel solid-state electrolyte materials play the key role for achieving next-generation all-solid-state batteries with high energy and great safety. The current modeling schemes to develop advanced solid electrolytes are focusing on materials in which the building blocks are individual atoms. Our theoretical approach is a paradigm shift in solid-state electrolyte design. Instead of atoms, we focus on clusters as the building blocks and model these solid electrolytes and their interfaces with electrodes, especially Li-metal anode, for their successful implementation in solid-state batteries. The advantage of using the cluster ions to replace elemental ions is that the size, composition, and shape of the former can be tailored to achieve higher ionic conductivity at room temperature, electrochemical stability, and charge transfer across solid-solid interfaces than conventional materials. Specifically, the project includes: (1) Developing cluster-based solid electrolytes, where the halogen components are replaced by cluster ions that mimic the chemistry of halogens but are characterized by additional degrees of freedom, including the size, shape, composition, and motional dynamics under excitation. (2) Providing a fundamental understanding of the ion conduction mechanism in the developed cluster-based solid electrolytes; (3) Modeling the interfacial properties (i.e., structural, chemical, and transport properties) between the cluster-based solid electrolytes and electrodes at the atomic level. For the cluster-based solid electrolytes incompatible with the Li-metal anode or cathode materials, potential candidates for interfacial coatings are identified and studied. (4) Providing a theoretical framework towards optimizing critical parameters of the solid-state electrolytes that guides experimentalists to attain desired cathode-electrode interface for cluster-based solid-state electrolytes.

25 ENERGY STORAGE↗
NASA NTRS1987

Synthetic horizontal branch models for globular clusters - The luminosity of the horizontal branch and the Oosterhoff effect

The variation of horizontal-branch (HB) luminosities with metal abundances is analyzed on the basis of HB models synthesized from theoretical HB evolutionary tracks. The focus is on the Oosterhoff effect, as related to period shifts in globular-cluster RR Lyr variables. The construction of the models and the Oosterhoff period groups is explained in detail, and the implications for globular-cluster ages are considered. The ratio of Delta M(bol) (RR) to Delta Fe/H for the HB is calculated as 0.24, slightly steeper than that found by Sandage (1981 and 1982).

Lee, Young-Wook↗
DOE OSTI2022

Using Maximum Circular Velocity in Halo Occupation Distribution Models to Predict Galaxy Clustering

Abstract Standard halo occupation distribution (HOD) models predict how galaxies occupy halos based on a single property, the virial mass, M vir . To incorporate galaxy assembly bias, we consider alternative halo mass proxies to use in the HOD. A promising replacement is maximum circular velocity, V max , which measures the halo’s potential well, and successfully predicts galaxy clustering in subhalo abundance matching models. We fit galaxy clustering measurements from SDSS DR7 with two modified HODs besides the standard M vir -based model: one where V max is used as the halo property that determines galaxy occupation, and the other adopting an adjustable combination of M vir and V max . Except for the reduced volume M r < − 20 threshold sample fit with V max alone, neither change improves the model performance in predicting the projected two-point correlation function, w p . We conclude that switching the primary variable to V max does not significantly improve the HOD model’s ability to fit galaxy clustering.

Mezini, Lorena↗
DOE OSTI2015

Wide field near-infrared photometry of 12 galactic globular clusters: Observations versus models on the red giant branch

We present wide field near-infrared (near-IR) photometry of 12 Galactic globular clusters, typically extending from the tip of the cluster red giant branch (RGB) to the main sequence turnoff. Using recent homogenous values of cluster distance, reddening and metallicity, the resulting photometry is directly compared to the predictions of several recent libraries of stellar evolutionary models. Of the sets of models investigated, Dartmouth and Victoria-Regina models best reproduce the observed RGB morphology, albeit with offsets in J−K{sub S} color which vary in their significance in light of all sources of observational uncertainty. Therefore, we also present newly recalibrated relations between near-IR photometric indices describing the upper RGB versus cluster iron abundance as well as global metallicity. The influence of enhancements in alpha elements and helium are analyzed, and we find that the former affect the morphology of the upper RGB in accord with model predictions. Meanwhile, the empirical relations we derive are in good agreement with previous results, and minor discrepancies can likely be attributed to differences in the assumed cluster distances and reddenings. In addition, we present measurements of the horizontal branch (HB) and RGB bump magnitudes, finding a non-negligible dependence of the near-IR HB magnitude on cluster metallicity. Lastly, we discuss the influence of assumed cluster distances, reddenings and metallicities on our results, finding that our empirical relations are generally insensitive to these factors to within their uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.

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

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories. We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. In conclusion, despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput screening

The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B{sub 30–40} were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B{sub n} clusters with n = 30–51 and found a stable planar cluster of B{sub 49} with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distribution of the 2c–2e and 3c–2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.

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

Mechanistic study of methanol synthesis from CO₂ and H₂ on a modified model Mo₆S₈ cluster

We report the methanol synthesis from CO₂ and H₂ on metal (M = K, Ti, Co, Rh, Ni, and Cu)-modified model Mo₆S₈ catalyst using density functional theory (DFT). The results show that the catalytic behavior of a Mo₆S₈ cluster is changed significantly due to the modifiers, via the electron transfer from M to Mo₆S₈ and therefore the reduction of the Mo cation (ligand effect) and the direct participation of M in the reaction (ensemble effect) to promote some elementary steps. With the most positively charged modifier, the ligand effect in the case of K-Mo₆S₈ is the most obvious among the systems studied; however it cannot compete with the ensemble effect, which plays a dominate role in determining activity via the electrostatic attraction in particular to stabilize the CH x O y species adsorbed at the Mo sites of Mo₆S₈. In comparison, the ligand effect is weaker and the ensemble effect is more important when the other modifiers are used. In addition, the modifiers also vary the optimal reaction pathway for methanol synthesis on Mo₆S₈, ranging from the reverse water-gas shift (RWGS) + CO hydrogenation as that of Mo₆S₈ to the formate pathway. Finally, K is able to accelerate the methanol synthesis on Mo₆S₈ the most; while the promotion by Rh is relatively small. Using the modifiers like Ti, Co, Ni, and Cu, the activity of Mo₆S₈ is decreased instead. The relative stability between *HCOO and *HOCO is identified as a descriptor to capture the variation in mechanism and scales well with the estimated activity. Our study not only provides better understanding of the reaction mechanism and actives on the modified Mo₆S₈, but also predicts some possible candidates, which can be used a promoter to facilitate the CH₃OH synthesis on Mo sulfides.

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

Magellan/M2FS Spectroscopy of Galaxy Clusters: Stellar Population Model and Application to Abell 267

We report the results of a pilot program to use the Magellan/M2FS spectrograph to survey the galactic populations and internal kinematics of galaxy clusters. For this initial study, we present spectroscopic measurements for 223 quiescent galaxies observed along the line of sight of the galaxy cluster Abell 267 (z∼0.23). We develop a Bayesian method for modeling the integrated light from each galaxy as a simple stellar population, with free parameters that specify the redshift (v{sub los}/c) and characteristic age, metallicity ([Fe/H]), alpha-abundance ([α/Fe]), and internal velocity dispersion (σ{sub int}) for individual galaxies. Parameter estimates derived from our 1.5 hr observation of A267 have median random errors of σ{sub v{sub l{sub o{sub s}}}}=20 km s{sup −1}, σ{sub Age}=1.2 Gyr, σ{sub [Fe/H]}=0.11 dex, σ{sub [α/Fe]}=0.07 dex, and σ{sub σ{sub i{sub n{sub t}}}}=20 km s{sup −1}. In a companion paper, we use these results to model the structure and internal kinematics of A267.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Cross-scale Efficient Tensor Contractions for Coupled Cluster Computations Through Multiple Programming Model Backends

Coupled-cluster methods provide highly accurate models of molecular structure by explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix-matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy efficient manner. We achieve up to 240 speedup compared with the best optimized shared memory implementation. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures, (Cray XC30&XC40, BlueGene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance. Nevertheless, we preserve a uni ed interface to both programming models to maintain the productivity of computational quantum chemists.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Coupled cluster Green function: Model involving single and double excitations

In this paper, we report on the development of a parallel implementation of the coupled-cluster (CC) Green function formulation (GFCC) employing single and double excitations in the cluster operator (GFCCSD). A key aspect of this work is the determination of the frequency dependent self-energy, Σ(ω). The detailed description of the underlying algorithm is provided, including approximations used that preserve the pole structure of the full GFCCSD method, thereby reducing the computational costs while maintaining an accurate character of methodology. Furthermore, for systems with strong local correlation, our formulation reveals a diagonally dominate block structure where as the non-local correlation increases, the block size increases proportionally. Here, to demonstrate the accuracy of our approach, several examples including calculations of ionization potentials for benchmark systems are presented and compared against experiment.

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

The Next Generation Virgo Cluster Survey. V. modeling the dynamics of M87 with the made-to-measure method

We study the dynamics of the giant elliptical galaxy M87 from the central to the outermost regions with the made-to-measure (M2M) method. We use a new catalog of 922 globular cluster line-of-sight velocities extending to a projected radius of 180 kpc (equivalent to 25 M87 effective radii), and SAURON integral field unit data within the central 2.4 kpc. There are 263 globular clusters, mainly located beyond 40 kpc, newly observed by the Next Generation Virgo Survey. For the M2M modeling, the gravitational potential is taken as a combination of a luminous matter potential with a constant stellar mass-to-light ratio and a dark matter potential modeled as a logarithmic potential. Our best-fit dynamical model returns a stellar mass-to-light ratio in the I band of M/L{sub I} = 6.0 ± 0.3 M{sub ⊙} L{sub ⊙}{sup −1} with a dark matter potential scale velocity of 591 ± 50 km s{sup –1} and scale radius of 42 ± 10 kpc. We determine the total mass of M87 within 180 kpc to be (1.5 ± 0.2) × 10{sup 13} M {sub ☉}. The mass within 40 kpc is smaller than previous estimates determined using globular cluster kinematics that did not extend beyond ∼45 kpc. With our new globular cluster velocities at much larger radii, we see that globular clusters around 40 kpc show an anomalously large velocity dispersion which affected previous results. The mass we derive is in good agreement with that inferred from ROSAT X-ray observation out to 180 kpc. Within 30 kpc our mass is also consistent with that inferred from Chandra and XMM-Newton X-ray observations, while within 120 kpc it is about 20% smaller. The model velocity dispersion anisotropy β parameter for the globular clusters in M87 is small, varying from –0.2 at the center to 0.2 at ∼40 kpc, and gradually decreasing to zero at ∼120 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

CLASH-VLT: constraints on f (R) gravity models with galaxy clusters using lensing and kinematic analyses

We perform a maximum likelihood kinematic analysis of the two dynamically relaxed galaxy clusters MACS J1206.2-0847 at z =0.44 and RXC J2248.7-4431 at z =0.35 to determine the total mass profile in modified gravity models, using a modified version of the MAMPOSSt code of Mamon, Biviano and Bou and apos;e. Our work is based on the kinematic and lensing mass profiles derived using the data from the Cluster Lensing And Supernova survey with Hubble (hereafter CLASH) and the spectroscopic follow-up with the Very Large Telescope (hereafter CLASH-VLT). We assume a spherical Navarro-Frenk-White (NFW hereafter) profile in order to obtain a constraint on the fifth force interaction range λ for models in which the dependence of this parameter on the environment is negligible at the scale considered (i.e. λ= const ) and fixing the fifth force strength to the value predicted in f (R) gravity. We then use information from lensing analysis to put a prior on the other NFW free parameters. In the case of MACSJ 1206 the joint kinematic+lensing analysis leads to an upper limit on the effective interaction range λ≤1.61 mpc at Δχ{sup 2}=2.71 on the marginalized distribution. For RXJ 2248 instead a possible tension with the ΛCDM model appears when adding lensing information, with a lower limit λ≥0.14 mpc at Δχ{sup 2}=2.71. This is consequence of the slight difference between the lensing and kinematic data, appearing in GR for this cluster, that could in principle be explained in terms of modifications of gravity. We discuss the impact of systematics and the limits of our analysis as well as future improvements of the results obtained. This work has interesting implications in view of upcoming and future large imaging and spectroscopic surveys, that will deliver lensing and kinematic mass reconstruction for a large number of galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗