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DOE OSTI2013

LUMINOUS SATELLITES VERSUS DARK SUBHALOS: CLUSTERING IN THE MILKY WAY

The observed population of the Milky Way satellite galaxies offers a unique testing ground for galaxy formation theory on small scales. Our novel approach was to investigate the clustering of the known Milky Way satellite galaxies and to quantify the amount of substructure within their distribution using a two-point correlation function statistic in each of three spaces: configuration space, line-of-sight velocity space, and four-dimensional (4D) phase space. These results were compared to those for three sets of subhalos in the Via Lactea II cold dark matter (CDM) simulation defined to represent the luminous dwarfs. We found no evidence at a significance level above 2{sigma} of substructure within the distribution of the Milky Way satellite galaxies in any of the three spaces. The 'luminous' subhalo sets are more strongly clustered than are the Milky Way satellites in all three spaces and over a broader range of scales in 4D phase space. Each of the 'luminous' subhalo sets are clustered as a result of substructure within their line-of-sight velocity space distributions at greater than 3{sigma} significance, whereas the Milky Way satellite galaxies are randomly distributed in line-of-sight velocity space. While our comparison is with only one CDM simulation, the inconsistencies between the Milky Way satellite galaxies and the Via Lactea II subhalo sets for all clustering methods suggest a potential new 'small-scale' tension between CDM theory and the observed Milky Way satellites. Future work will obtain a more robust comparison between the observed Milky Way satellites and CDM theory by studying additional simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

RADIAL EVOLUTION OF THE WAVEVECTOR ANISOTROPY OF SOLAR WIND TURBULENCE BETWEEN 0.3 AND 1 AU

We present observations of the power spectral anisotropy in the wavevector space of solar wind turbulence and study how it evolves in interplanetary space with increasing heliocentric distance. We use magnetic field measurements from the Helios 2 spacecraft within 1 AU. To derive the power spectral density (PSD) in the (k{sub Parallel-To }, k ) space based on single-satellite measurements is a challenging task that had not been accomplished previously. Here, we derive the spectrum PSD{sub 2D}(k{sub Parallel-To }, k{sub Up-Tack }) from the spatial correlation function CF{sub 2D}(r{sub Parallel-To }, r ) by a transformation according to the projection-slice theorem. We find the so-constructed PSDs to be distributed in k space mainly along a ridge that is more inclined toward the k{sub Up-Tack} axis than the k{sub Parallel-To} axis. Furthermore, this ridge of the distribution is found to gradually get closer to the k{sub Up-Tack} axis as the outer scale length of the turbulence becomes larger with increasing radial distance. In the vicinity of the k{sub Parallel-To} axis, a minor spectral component appears that probably corresponds to quasi-parallel Alfvenic fluctuations. Their relative contribution to the total spectral density tends to decrease with radial distance. These findings suggest that solar wind turbulence undergoes an anisotropic cascade transporting most of its magnetic energy toward larger k{sub Up-Tack} and that the anisotropy in the inertial range is radially developing further at scales that are relatively far from the ever increasing outer scale. For the ion-scale fluctuations, we speculate, from the radial evolution of the extended oblique major component, a transition tendency from dominance by oblique Alfven/ion-cyclotron waves (<1 AU) to dominance by kinetic Alfven waves (>1 AU)

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

CLUSTERING OF γ-RAY-SELECTED 2LAC FERMI BLAZARS

We present the first measurement of the projected correlation function of 485 γ-ray-selected blazars, divided into 175 BL Lacertae (BL Lacs) and 310 flat-spectrum radio quasars (FSRQs) detected in the 2 year all-sky survey by the Fermi-Large Area Telescope. We find that Fermi BL Lacs and FSRQs reside in massive dark matter halos (DMHs) with log M{sub h} = 13.35{sub −0.14}{sup +0.20} and log M{sub h} = 13.40{sub −0.19}{sup +0.15} h {sup –1} M {sub ☉}, respectively, at low (z ∼ 0.4) and high (z ∼ 1.2) redshift. In terms of clustering properties, these results suggest that BL Lacs and FSRQs are similar objects residing in the same dense environment typical of galaxy groups, despite their different spectral energy distributions, power, and accretion rates. We find no difference in the typical bias and hosting halo mass between Fermi blazars and radio-loud active galactic nuclei (AGNs), supporting the unification scheme simply equating radio-loud objects with misaligned blazar counterparts. This similarity in terms of the typical environment they preferentially live in, suggests that blazars tend to occupy the center of DMHs, as already pointed out for radio-loud AGNs. This implies, in light of several projects looking for the γ-ray emission from DM annihilation in galaxy clusters, a strong contamination from blazars to the expected signal from DM annihilation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Cosmological perturbation theory in 1+1 dimensions

Many recent studies have highlighted certain failures of the standard Eulerian-space cosmological perturbation theory (SPT). Its problems include (1) not capturing large-scale bulk flows [leading to an O( 1) error in the 1-loop SPT prediction for the baryon acoustic peak in the correlation function], (2) assuming that the Universe behaves as a pressureless, inviscid fluid, and (3) treating fluctuations on scales that are non-perturbative as if they were. Recent studies have highlighted the successes of perturbation theory in Lagrangian space or theories that solve equations for the effective dynamics of smoothed fields. Both approaches mitigate some or all of the aforementioned issues with SPT. We discuss these physical developments by specializing to the simplified 1D case of gravitationally interacting sheets, which allows us to substantially reduces the analytic overhead and still (as we show) maintain many of the same behaviors as in 3D. In 1D, linear-order Lagrangian perturbation theory ('the Zeldovich approximation') is exact up to shell crossing, and we prove that n{sup th}-order Eulerian perturbation theory converges to the Zeldovich approximation as narrow ∞. In no 1D cosmology that we consider (including a CDM-like case and power-law models) do these theories describe accurately the matter power spectrum on any mildly nonlinear scale. We find that theories based on effective equations are much more successful at describing the dynamics. Finally, we discuss many topics that have recently appeared in the perturbation theory literature such as beat coupling, the shift and smearing of the baryon acoustic oscillation feature, and the advantages of Fourier versus configuration space. Our simplified 1D case serves as an intuitive review of these perturbation theory results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spatial and Kinematic Clustering of Stars in the Galactic Disk

The Galactic disk is expected to be spatially and kinematically clustered on many scales due to both star formation and the Galactic potential. In this work we calculate the spatial and kinematic two-point correlation functions (TPCF) using a sample of 1.7 × 10 6 stars with radial velocities from Gaia DR2. Clustering is detected on spatial scales of 1–300 pc and a velocity scale of 15 km s –1 . After removing bound structures, the data have a power-law index of γ ≈ –1 for 1 pc < Δr < 100 pc and γ ≲ –1.5 for Δr > 100 pc. We interpret these results with the aid of a star-by-star simulation of the Galaxy, in which stars are born in clusters orbiting in a realistic potential that includes spiral arms, a bar, and giant molecular clouds. We find that the simulation largely agrees with the observations at most spatial and kinematic scales. In detail, the TPCF in the simulation is shallower than the data at ≲20 pc scales, and steeper than the data at ≳30 pc. We also find a persistent clustering signal in the kinematic TPCF for the data at large Δv (>5 km s –1 ) that is not present in the simulations. We speculate that this mismatch between observations and simulations may be due to two processes: hierarchical star formation and transient spiral arms. Furthermore, we also predict that the addition of ages and metallicities measured with a precision of 50% and 0.05 dex, respectively, will enhance the clustering signal beyond current measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

The spatial distribution of satellite galaxies within halos: Measuring the very small scale angular clustering of SDSS galaxies

We measure the angular clustering of galaxies from the Sloan Digital Sky Survey (SDSS) Data Release 7 in order to probe the spatial distribution of satellite galaxies within their dark matter halos. Specifically, we measure the angular correlation function on very small scales (7″–320″) in a range of luminosity threshold samples (absolute r-band magnitudes from −18 up to −21) that are constructed from the subset of SDSS that has been spectroscopically observed more than once (the so-called plate overlap region). We choose to measure angular clustering in this reduced survey footprint in order to minimize the effects of fiber collision incompleteness, which are otherwise substantial on these small scales, and we discuss the possible impact that fiber collisions have on our measurements. We model our clustering measurements using a fully numerical halo model that populates dark matter halos in N-body simulations to create realistic mock galaxy catalogs. The model has free parameters that specify both the number and spatial distribution of galaxies within their host halos. We adopt a flexible density profile for the spatial distribution of satellite galaxies that is similar to the dark matter Navarro–Frenk–White (NFW) profile, except that the inner slope is allowed to vary. We find that the angular clustering of our most luminous samples (M{sub r} < −20 and −21) suggests that luminous satellite galaxies have substantially steeper inner density profiles than NFW. Lower-luminosity samples are less constraining, however, and are consistent with satellite galaxies having shallow density profiles. Our results confirm the findings of Watson et al. while using different clustering measurements and modeling methodology.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

How does non-linear dynamics affect the baryon acoustic oscillation?

We study the non-linear behavior of the baryon acoustic oscillation in the power spectrum and the correlation function by decomposing the dark matter perturbations into the short- and long-wavelength modes. The evolution of the dark matter fluctuations can be described as a global coordinate transformation caused by the long-wavelength displacement vector acting on short-wavelength matter perturbation undergoing non-linear growth. Using this feature, we investigate the well known cancellation of the high-k solutions in the standard perturbation theory. While the standard perturbation theory naturally satisfies the cancellation of the high-k solutions, some of the recently proposed improved perturbation theories do not guarantee the cancellation. We show that this cancellation clarifies the success of the standard perturbation theory at the 2-loop order in describing the amplitude of the non-linear power spectrum even at high-k regions. We propose an extension of the standard 2-loop level perturbation theory model of the non-linear power spectrum that more accurately models the non-linear evolution of the baryon acoustic oscillation than the standard perturbation theory. The model consists of simple and intuitive parts: the non-linear evolution of the smoothed power spectrum without the baryon acoustic oscillations and the non-linear evolution of the baryon acoustic oscillations due to the large-scale velocity of dark matter and due to the gravitational attraction between dark matter particles. Our extended model predicts the smoothing parameter of the baryon acoustic oscillation peak at z = 0.35 as ∼ 7.7Mpc/h and describes the small non-linear shift in the peak position due to the galaxy random motions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Cosmology with massive neutrinos I: towards a realistic modeling of the relation between matter, haloes and galaxies

By using a suite of large box-size N-body simulations that incorporate massive neutrinos as an extra set of particles, with total masses of 0.15, 0.30, and 0.60 eV, we investigate the impact of neutrino masses on the spatial distribution of dark matter haloes and on the distribution of galaxies within the haloes. We compute the bias between the spatial distribution of dark matter haloes and the overall matter and cold dark matter distributions using statistical tools such as the power spectrum and the two-point correlation function. Overall we find a scale-dependent bias on large scales for the cosmologies with massive neutrinos. In particular, we find that the bias decreases with the scale, being this effect more important for higher neutrino masses and at high redshift. However, our results indicate that the scale-dependence in the bias is reduced if the latter is computed with respect to the cold dark matter distribution only. We find that the value of the bias on large scales is reasonably well reproduced by the Tinker fitting formula once the linear cold dark matter power spectrum is used, instead of the total matter power spectrum. We also investigate whether scale-dependent bias really comes from purely neutrino's effect or from nonlinear gravitational collapse of haloes. For this purpose, we address the Ω{sub ν}-σ{sub 8} degeneracy and find that such degeneracy is not perfect, implying that neutrinos imprint a slight scale dependence on the large-scale bias. Finally, by using a simple halo occupation distribution (HOD) model, we investigate the impact of massive neutrinos on the distribution of galaxies within dark matter haloes. We use the main galaxy sample in the Sloan Digital Sky Survey (SDSS) II Data Release 7 to investigate if the small-scale galaxy clustering alone can be used to discriminate among different cosmological models with different neutrino masses. Our results suggest that different choices of the HOD parameters can reproduce the observational measurements relatively well, and we quantify the difference between the values of the HOD parameters between massless and massive neutrino cosmologies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Galaxy–Halo Connection in High-redshift Universe: Details and Evolution of Stellar-to-halo Mass Ratios of Lyman Break Galaxies on CFHTLS Deep Fields

We present the results of clustering analyses of Lyman break galaxies (LBGs) at z∼3, 4, and 5 using the final data release of the Canada–France–Hawaii Telescope Legacy Survey (CFHTLS). Deep- and wide-field images of the CFHTLS Deep Survey enable us to obtain sufficiently accurate two-point angular correlation functions to apply a halo occupation distribution analysis. The mean halo masses, calculated as 〈M{sub h}〉=10{sup 11.7}--10{sup 12.8} h{sup −1} M{sub ⊙}, increase with the stellar-mass limit of LBGs. The threshold halo mass to have a central galaxy, M{sub min}, follows the same increasing trend as the low-z results, whereas the threshold halo mass to have a satellite galaxy, M {sub 1}, shows higher values at z=3--5 than z=0.5--1.5, over the entire stellar mass range. Satellite fractions of dropout galaxies, even at less massive halos, are found to drop sharply, from z = 2 down to less than 0.04, at z=3--5. These results suggest that satellite galaxies form inefficiently within dark halos at z=3--5, even for less massive satellites with M{sub ⋆}<10{sup 10} M{sub ⊙}. We compute stellar-to-halo mass ratios (SHMRs) assuming a main sequence of galaxies, which is found to provide SHMRs consistent with those derived from a spectral energy distribution fitting method. The observed SHMRs are in good agreement with model predictions based on the abundance-matching method, within 1σ confidence intervals. We derive observationally, for the first time, M{sub h}{sup pivot}, which is the halo mass at a peak in the star-formation efficiency, at 3 3. In addition, M{sub h}{sup pivot} and its normalization are found to be almost unchanged during 0<z<5. Our study provides observational evidence that galaxy formation is ubiquitously most efficient near a halo mass of M{sub h}∼10{sup 12} M{sub ⊙} over cosmic time.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

NMR spin relaxation in proteins: The patterns of motion that dissipate power to the bath

We developed in recent years the two-body coupled-rotator slowly relaxing local structure (SRLS) approach for the analysis of NMR relaxation in proteins. The two bodies/rotators are the protein (diffusion tensor D{sub 1}) and the spin-bearing probe, e.g., the {sup 15}N−{sup 1}H bond (diffusion tensor, D{sub 2}), coupled by a local potential (u). A Smoluchowski equation is solved to yield the generic time correlation functions (TCFs), which are sums of weighted exponentials (eigenmodes). By Fourier transformation one obtains the generic spectral density functions (SDFs) which underlie the experimental relaxation parameters. The typical paradigm is to characterize structural dynamics in terms of the best-fit values of D{sub 1}, D{sub 2}, and u. Additional approaches we pursued employ the SRLS TCFs, SDFs, or eigenmodes as descriptors. In this study we develop yet another perspective. We consider the SDF as function of the angular velocity associated with the fluctuating fields underlying NMR relaxation. A parameter called j-fraction, which represents the relative contribution of eigenmode, i, to a given value of the SDF function at a specific frequency, ω, is defined. j-fraction profiles of the dominant eigenmodes are derived for 0 ≤ ω ≤ 10{sup 12} rad/s. They reveal which patterns of motion actuate power dissipation at given ω-values, what are their rates, and what is their relative contribution. Simulations are carried out to determine the effect of timescale separation, D{sub 1}/D{sub 2}, axial potential strength, and local diffusion axiality. For D{sub 1}/D{sub 2} ≤ 0.01 and strong local potential of 15 k{sub B}T, power is dissipated by global diffusion, renormalized (by the strong potential) local diffusion, and probe diffusion on the surface of a cone (to be called cone diffusion). For D{sub 1}/D{sub 2} = 0.1, power is dissipated by mixed eigenmodes largely of a global-diffusion-type or cone-diffusion-type, and a nearly bare renormalized-local-diffusion eigenmode. For D{sub 1}/D{sub 2} > 0.1, most eigenmodes are of a mixed type. The analysis is affected substantially by reducing the potential strength from 15 to 5 k{sub B}T, and/or allowing for axial D{sub 2} with D{sub 2,∥}/D{sub 2,⊥} = 10. The scheme developed is applied to {sup 15}N−{sup 1}H relaxation from the β-sheet residue K19 and the α-helix residue A34 of the third immunoglobulin-binding domain of streptococcal protein G. Previous studies revealed rhombic local potentials with different rhombicity around C{sub i−1}{sup α}−C{sub i}{sup α}, and different timescale separation (0.047 for K19 and 0.102 for A34). Here, we find that K19 and A34 dissipate power to the bath through global diffusion, mixed cone-diffusion-related and mixed renormalized-local-diffusion-related motions. At small ω-values, A34 is more effective than K19 in dissipating power. In general, it executes faster cone-diffusion-type, and slower renormalized-local-diffusion-type and local-probe-fluctuation-type motions. K19 experiences faster N−H fluctuations than A34. Eigenmode clustering, experienced by K19 to a larger extent, is observed in the fast-probe-fluctuation regime. New information on the effect of the structural context on N−H bond dynamics has been obtained. The patterns of motion that dissipate NMR-relaxation-related power illuminate protein dynamics from a new perspective. They constitute yet another qualifier of N−H bond dynamics. This study sets the stage for developing ways for enhancing the contribution of desired pathways for power dissipation at selected angular velocities.

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

Spectral fluctuations in the Sachdev-Ye-Kitaev model

We present a detailed quantitative analysis of spectral correlations in the Sachdev-Ye-Kitaev (SYK) model. We find that the deviations from universal Random Matrix Theory (RMT) behavior are due to a small number of long-wavelength fluctuations (of the order of the number of Majorana fermions N ) from one realization of the ensemble to the next one. These modes can be parameterized effectively in terms of Q-Hermite orthogonal polynomials, the main contribution being due to scale fluctuations for which we give a simple analytical estimate. Our numerical results for N = 32 show that only the lowest eight polynomials are needed to eliminate the nonuniversal part of the spectral fluctuations. The covariance matrix of the coefficients of this expansion can be obtained analytically from low-order double-trace moments. We evaluate the covariance matrix of the first six moments and find that it agrees with the numerics. We also analyze the spectral correlations in terms of a nonlinear σ-model, which is derived through a Fierz transformation, and evaluate the one and two-point spectral correlation functions to two-loop order. The wide correlator is given by the sum of the universal RMT result and corrections whose lowest-order term corresponds to scale fluctuations. However, the loop expansion of the σ-model results in an ill-behaved expansion of the resolvent, and it gives universal RMT fluctuations not only for q= 4 or higher even q-body interactions, but also for the q= 2 SYK model albeit with a much smaller Thouless energy while the correct result in this case should have been Poisson statistics. In our numerical studies we analyze the number variance and spectral form factor for N = 32 and q = 4. We show that the quadratic deviation of the number variance for large energies appears as a peak for small times in the spectral form factor. After eliminating the long-wavelength fluctuations, we find quantitative agreement with RMT up to an exponentially large number of level spacings for the number variance or exponentially short times in the case of the spectral form factor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Pushing Cu uphill of the volcano curve: Impact of a WC support on the catalytic activity of copper toward the hydrogen evolution reaction

Here, the adsorption of atomic H and H 2 on copper mono- and submonolayers supported on hexagonal WC(0001) surfaces has been investigated using density functional theory with the Perdew–Burke–Ernzerhof exchange correlation functional and D2 van der Waals corrections. Results evidence the impact of the termination of the carbide substrate on fundamental properties of Cu adatoms, and, hence, on the stability of molecular and atomic hydrogen, defining copper's catalytic activity for hydrogen evolution reaction. Using H adsorption energy as a descriptor, catalytic activity of Cu adlayers for hydrogen evolution reaction was estimated using traditional volcano curves and a curve, obtained at low hydrogen coverage. Obtained results evidence that copper adlayers supported on the WC may present a viable low-cost alternative to noble metal-based catalysts, with improved catalytic activity compared to that of copper. This, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.

08 HYDROGEN↗
DOE OSTI2018

Diffusion Mechanisms of Radiolytic Species in Irradiated Al (Oxy-)Hydroxides

Rare-event simulations (climbing image nudge elastic band and metadynamics) were performed using density functional theory (DFT) and a hybrid exchange-correlation functional to elucidate and quantify the diffusion mechanisms of radiation-induced species (O - , H 0 , and H 2 ) in boehmite (γ-AlOOH) and gibbsite (γ-Al(OH) 3 ). The two Al (oxy-)hydroxide phases are known to have much different radiolytic activities, but the underlying mechanisms remain unknown. The DFT calculations revealed that O - diffusion occurred via proton-coupled hole transfer with high energy barriers in both phases. In contrast, energy barriers for H 0 transfers were generally lower in boehmite than in gibbsite, suggesting a more facile diffusion in boehmite of H radicals to the surface, where H 2 formation can take place. Another key difference was the ability of H 0 and H 2 to diffuse across the structural layers in gibbsite but not in boehmite. Therefore, while the formation of O and H radicals was energetically favored in gibbsite compared to boehmite, the DFT calculations indicated that the mechanisms of diffusion are responsible for the higher H 2 yields measured for boehmite compared to gibbsite

Shen, Zhizhang↗
DOE OSTI2023

Bioinspired Cu(II) Defect Sites in ZIF-8 for Selective Methane Oxidation

Activating the C–H bonds of alkanes without further oxidation to more thermodynamically stable products, CO and CO 2 , is a long-sought goal of catalytic chemistry. Here, inspired by the monocopper active site of methane monooxygenase, we synthesized a Cu-doped ZIF-8 metal–organic framework with 25% Cu and 75% Zn in the nodes and activated it by heating to 200 °C and dosing in a stepwise fashion with O 2 , methane, and steam. We found that it does oxidize methane to methanol and formaldehyde. The catalysis persists through at least five cycles, and beyond the third cycle, the selectivity improves to the extent that no CO 2 can be detected. Experimental characterization and analysis were carried out by PXRD, DRUV–vis, SEM, and XAS (XANES and EXAFS). The reaction is postulated to proceed at open-coordination copper sites generated by defects, and the mechanism of methanol production was explicated by density functional calculations with the revMO6-L exchange–correlation functional. The calculations reveal a catalytic cycle of oxygen-activated Cu I involving the conversion of two molecules of CH 4 to two molecules of CH 3 OH by a sequence of hydrogen atom transfer reactions and rebound steps. For most steps in the cycle, the reaction is more favored by singlet species than by triplets.

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

Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: A comprehensive periodic DFT study

A comprehensive study of acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew–Burke–Ernzerhof exchange–correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate interacted with metal and/or carbon sites of the carbide. The interaction of acetylene with the TiC(001) and ZrC(001) surfaces was strong (binding energies higher than $-$3.5 eV), while moderate acetylene adsorption energies were observed on δ-MoC(001) ($-$1.78 eV to –0.66 eV). Adsorption energies, charge density difference plots and Mulliken charges suggested that the binding of the hydrocarbon to the surface had both ionic and covalent contributions. According to the C–C bond lengths obtained, the adsorbed molecule was modified from acetylene-like into ethylene-like on the δ-MoC(001) surface (desired behavior for hydrogenation reactions) but into ethane-like on TiC(001) and ZrC(001). The obtained results suggest that the δ-MoC(001) surface is expected to have the best performance in selective hydrogenation reactions to convert alkynes into alkenes. Another advantage of δ-MoC(001) is that, after C 2 H 2 adsorption, surface carbon sites remain available, which are necessary for H 2 dissociation. Furthermore, these sites were occupied when C 2 H 2 was adsorbed on TiC(001) and ZrC(001), limiting their application in the hydrogenation of alkynes.

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

Energy density functionals from the strong-coupling limit applied to the anions of the He isoelectronic series

Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate exchange-correlation functional based on the exact strong-coupling limit of the Hohenberg-Kohn functional on the prototypical case of the He isoelectronic series with varying nuclear charge Z < 2, which includes weakly bound negative ions and a quantum phase transition at a critical value of Z, representing a big challenge for density functional theory. We use accurate wavefunction calculations to validate our results, comparing energies and Kohn-Sham potentials, thus also providing useful reference data close to and at the quantum phase transition. We show that our functional is able to bind H{sup −} and to capture in general the physics of loosely bound anions, with a tendency to strongly overbind that can be proven mathematically. We also include corrections based on the uniform electron gas which improve the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Computational phase diagrams of noble gas hydrates under pressure

We present results from a first-principles study on the stability of noble gas-water compounds in the pressure range 0-100 kbar. Filled-ice structures based on the host water networks ice-I{sub h}, ice-I{sub c}, ice-II, and C{sub 0} interacting with guest species He, Ne, and Ar are investigated, using density functional theory (DFT) with four different exchange-correlation functionals that include dispersion effects to various degrees: the non-local density-based optPBE-van der Waals (vdW) and rPW86-vdW2 functionals, the semi-empirical D2 atom pair correction, and the semi-local PBE functional. In the He-water system, the sequence of stable phases closely matches that seen in the hydrogen hydrates, a guest species of comparable size. In the Ne-water system, we predict a novel hydrate structure based on the C{sub 0} water network to be stable or at least competitive at relatively low pressure. In the Ar-water system, as expected, no filled-ice phases are stable; however, a partially occupied Ar-C{sub 0} hydrate structure is metastable with respect to the constituents. The ability of the different DFT functionals to describe the weak host-guest interactions is analysed and compared to coupled cluster results on gas phase systems.

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

Brighter-fatter Effect in Near-infrared Detectors—III. Fourier-domain Treatment of Flat Field Correlations and Application to WFIRST

Weak gravitational lensing has emerged as a leading probe of the growth of cosmic structure. However, the shear signal is very small and accurate measurement depends critically on our ability to understand how non-ideal instrumental effects affect astronomical images. The Wide-Field Infrared Survey Telescope (WFIRST) will fly a focal plane containing 18 Teledyne H4RG-10 near-infrared detector arrays, which present different instrument calibration challenges from previous weak lensing observations. Previous work [Paper I: Hirata & Choi, PASP, 132, 014501 (2020); and Paper II: Choi & Hirata, PASP, 132, 014502 (2020)] has shown that correlation functions of flat field images, including cross-correlations between different time slices that are enabled by the non-destructive read capability of the infrared detectors, are effective tools for disentangling linear and nonlinear inter-pixel capacitance (IPC) and the brighter-fatter effect (BFE). Here we present a Fourier-domain treatment of the flat field correlations, which allows us to expand the previous formalism to all orders in IPC, BFE, and classical nonlinearity. We show that biases in simulated flat field analyses in Paper I are greatly reduced through the use of this formalism. We then apply this updated formalism to flat field data from three WFIRST flight candidate detectors, and explore the robustness to variations in the analysis. We find that the BFE is present in all three detectors, and that its contribution to the flat field correlations dominates over the nonlinear IPC, in accordance with the results from Paper II on a development detector. The magnitude of the BFE is such that the effective area of a pixel is increased by (3.54 ± 0.03) × 10 -7 for every electron deposited in a neighboring pixel (sensor chip assembly [SCA] 20829, statistical error, not IPC-deconvolved). We compare IPC maps from flat field autocorrelation measurements to those obtained from the single pixel reset method and find a median difference of 0.113% for SCA 20829. After further diagnosis of this difference, we ascribe it largely to an additional source of cross-talk, the vertical trailing pixel effect, and recommend further work to develop a model for this effect. These results represent a significant step toward calibration of the non-ideal effects in WFIRST detectors.

79 ASTRONOMY AND ASTROPHYSICS↗