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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

SDSS-IV MaNGA: How Galaxy Interactions Influence Active Galactic Nuclei

We present a comparative study of active galactic nuclei (AGN) between galaxy pairs and isolated galaxies with the final data release of the MaNGA integral field spectroscopic survey. We build a sample of 391 kinematic galaxy pairs within the footprint of the survey and select AGN using the survey's spectra. We use the comoving volume densities of the AGN samples to quantify the effects that tidal interactions have on the triggering of nuclear accretion. Our hypothesis is that the pair sample contains AGN that are triggered by not only stochastic accretion but also tidally induced accretion and correlated accretion. With the level of stochastically triggered AGN fixed by the control sample, we model the strength of tidally induced accretion and correlated accretion as a function of projected separation (r p ) and compare the model expectations with the observed volume densities of dual AGN and offset AGN (single AGN in a pair). At r p ~ 10 kpc, we find that tidal interactions induce ~30% more AGN than stochastic fueling and cause ~12% of the offset AGN to become dual AGN because of correlations. The strength of both these effects decreases with increasing r p . We also find that the [O III ] luminosities of the AGN in galaxy pairs are consistent with those found in isolated galaxies, likely because stochastically fed AGN dominate even among close pairs. Our results illustrate that while we can detect tidally induced effects statistically, it is challenging to separate tidally induced AGN and stochastically triggered AGN in interacting galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Impact of Platinum Primary Particle Loading on Fuel Cell Performance: Insights from Catalyst/Ionomer Ink Interactions

A variety of electrochemical energy conversion technologies, including fuel cells, rely on solution-processing techniques (via inks) to form their catalyst layers (CLs). The CLs are heterogeneous structures, often with uneven ion-conducting polymer (ionomer) coverage and underutilized catalysts. Various platinum-supported-on-carbon colloidal catalyst particles are used, but little is known about how or why changing the primary particle loading (PPL, or the weight fraction of platinum of the carbon-platinum catalyst particles) impacts performance. Here, by investigating the CL gas-transport resistance and zeta-potentials of the corresponding inks as a function of PPL, a direct correlation between the CL high current density performance and ink zeta-potential is observed. This correlation stems from likely changes in ionomer distributions and catalyst-particle agglomeration as a function of PPL, as revealed by pH, zeta-potential, and impedance measurements. These findings are critical to unraveling the ionomer distribution heterogeneity in ink-based CLs and enabling enhanced Pt utilization and improved device performance for fuel cells and related electrochemical devices.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

In this research, density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The DMC value of the binding energy is about 16% smaller in magnitude than the Perdew–Burke–Ernzerhof (PBE) result. The inclusion of exact exchange through the use of the Heyd–Scuseria–Ernzerhof functional brings the DFT value of the binding energy closer in line with the DMC result. It is also found that there are significant differences in the charge distributions determined using PBE and DMC approaches.

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

Exchange–correlation entropy from the generalized thermal adiabatic connection

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange–correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange–correlation entropy S XC using simulated interaction strength scaling. Here, this procedure uses a Hellmann–Feynman approach to express the exchange–correlation entropy in terms of a temperature- and interaction strength-dependent exchange–correlation potential energy. In addition, analysis of S XC as a function of interaction strength suggests new forms for approximations, and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Microbial Functional Responses Explain Alpine Soil Carbon Fluxes under Future Climate Scenarios

Soil microorganisms are sensitive to temperature in cold ecosystems, but it remains unclear how microbial responses are modulated by other important climate drivers, such as precipitation changes. Here, we examine the effects of six in situ warming and/or precipitation treatments in alpine grasslands on microbial communities, plants, and soil carbon fluxes. These treatments differentially affected soil carbon fluxes, gross primary production, and microbial communities. Variations of soil CO 2 and CH 4 fluxes across all sites significantly (r > 0.70, P < 0.050) correlated with relevant microbial functional abundances but not bacterial or fungal abundances. Given tight linkages between microbial functional traits and ecosystem functionality, we conclude that future soil carbon fluxes in alpine grasslands can be predicted by microbial carbon-degrading capacities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Exact two-body expansion of the many-particle wave function

Progress toward the solution of the strongly correlated electron problem has been stymied by the exponential complexity of the wave function. Previous work established an exact two-body exponential product expansion for the ground-state wave function. By developing a reduced density-matrix analog of Dalgarno-Lewis perturbation theory, we prove here that (i) the two-body exponential product expansion is rapidly and globally convergent with each operator representing an order of a renormalized perturbation theory, (ii) the energy of the expansion converges quadratically near the solution, and (iii) the expansion is exact for both ground and excited states. The two-body expansion offers a reduced parametrization of the many-particle wave function as well as the two-particle reduced density matrix with potential applications on both conventional and quantum computers for the study of strongly correlated quantum systems. In this work, we demonstrate the result with the exact solution of the contracted Schrödinger equation for the molecular chains H 4 and H 5 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Unraveling the intrinsic atomic physics behind x-ray absorption line shifts in warm dense silicon plasmas

Here, we present a novel free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter to cover a wide range of thermodynamic conditions and photon energies including the entire x-ray range. It uses Mermin–Kohn–Sham density functional theory with exchange-correlation (XC) thermal effects taken into account via a fully temperature dependent generalized gradient approximation XC functional. The methodology incorporates a combination of the ab initio molecular dynamics (AIMD) snapshotted Kubo–Greenwood optic data with a single-atom in simulation cell calculations to close the photon energy gap between the L and K edges and extend the K-edge tail toward many-keV photon energies. This gap arises in the standard scheme due to a prohibitively large number of bands required for the Kubo–Greenwood calculations with AIMD snapshots. Kubo–Greenwood data on snapshots provide an accurate description of optic properties at low photon frequencies slightly beyond the L-edge and x-ray absorption near edges structure (XANES) spectra, while data from periodic calculations with single atoms cover the tail regions beyond the edges. To demonstrate its applicability to mid-Z materials where the standard DFT-based approach is not computationally feasible, we have applied it to opacity calculations of warm dense silicon plasmas. These first-principles calculations revealed a very interesting phenomon of red-to-blue shift in K–L (1s → 2p) and K-edge absorptions along both isotherm and isochore, which are absent in most continuum-lowering models of traditional plasma physics. This new physics phenomenon can be attributed to the underlying competition between the screening of deeply bound core electrons and the screening of outer-shell electrons caused by warm-dense-plasma conditions. We further demonstrate that the ratio of 1s → 2p to the K-edge x-ray absorptions can be used to characterize warm-dense-plasma conditions. Eventually, based on our absorption calculations, we have established a first-principles opacity table (FPOT) for silicon in a wide range of material densities and temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Lower functional redundancy in “narrow” than “broad” functions in global soil metagenomics

Understanding the relationship between soil microbial taxonomic compositions and functional profiles is essential for predicting ecosystem functions under various environmental disturbances. However, even though microbial communities are sensitive to disturbance, ecosystem functions remain relatively stable, as soil microbes are likely to be functionally redundant. Microbial functional redundancy may be more associated with “broad” functions carried out by a wide range of microbes than with “narrow” functions in which specific microorganisms specialize. Thus, a comprehensive study to evaluate how microbial taxonomic compositions correlate with broad and narrow functional profiles is necessary. Here, we evaluated soil metagenomes worldwide to assess whether functional and taxonomic diversities differ significantly between the five broad and the five narrow functions that we chose. Our results revealed that, compared with the five broad functions, soil microbes capable of performing the five narrow functions were more taxonomically diverse, and thus their functional diversity was more dependent on taxonomic diversity, implying lower levels of functional redundancy in narrow functions. Co-occurrence networks indicated that microorganisms conducting broad functions were positively related, but microbes specializing in narrow functions were interacting mostly negatively. Our study provides strong evidence to support our hypothesis that functional redundancy is significantly different between broad and narrow functions in soil microbes, as the association of functional diversity with taxonomy was greater in the five narrow than in the five broad functions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Parton distributions from boosted fields in the Coulomb gauge

We propose a new method to calculate parton distribution functions (PDFs) from lattice correlations of boosted quarks and gluons in the Coulomb gauge. Compared to the widely used gauge-invariant Wilson-line operators, these correlations greatly simplify the renormalization thanks to the absence of linear power divergence. Additionally, they enable access to larger off-axis momenta under preserved 3D rotational symmetry, as well as enhanced long-range precision that facilitates the Fourier transform. We verify the factorization formula that relates this new observable to the quark PDF at one-loop order in perturbation theory. Moreover, through a lattice calculation of the pion valence quark PDF, we demonstrate the aforementioned advantage and features of the Coulomb gauge correlation and show that it yields consistent results with the gauge-invariant method. This opens the door to a more efficient way to calculate parton physics on the lattice.

Baryons↗
DOE OSTI2022

Giant gravitons, Harish-Chandra integrals, and BPS states in symplectic and orthogonal $\mathcal{N}$ = 4 SYM

We find generating functions for half BPS correlators in $\mathcal{N}$ = 4 SYM theories with gauge groups Sp(2N), SO(2N + 1), and SO(2N) by computing the norms of a class of BPS coherent states. These coherent states are built from operators involving Harish-Chandra integrals. Such operators have an interpretation as localized giant gravitons in the bulk of anti-de-Sitter space. This extends the analysis of [1] to Sp(2N), SO(2N + 1), and SO(2N) gauge theories. We show that we may use ordinary Schur functions as a basis for the sector of states with no cross-caps in these theories. This is consistent with the construction of these theories as orientifold projections of an SU(2N) theory. We make note of some relations between the symmetric functions that appear in the expansion of these coherent states and symplectic Schur functions. We also comment on some connections to Schubert calculus and Gromov-Witten invariants, which suggest that the Harish-Chandra integral may be extended to such problems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Dissipation measures in weakly collisional plasmas

ABSTRACT The physical foundations of the dissipation of energy and the associated heating in weakly collisional plasmas are poorly understood. Here, we compare and contrast several measures that have been used to characterize energy dissipation and kinetic-scale conversion in plasmas by means of a suite of kinetic numerical simulations describing both magnetic reconnection and decaying plasma turbulence. We adopt three different numerical codes that can also include interparticle collisions: the fully kinetic particle-in-cell vpic, the fully kinetic continuum Gkeyll, and the Eulerian Hybrid Vlasov–Maxwell (HVM) code. We differentiate between (i) four energy-based parameters, whose definition is related to energy transfer in a fluid description of a plasma, and (ii) four distribution function-based parameters, requiring knowledge of the particle velocity distribution function. There is an overall agreement between the dissipation measures obtained in the PIC and continuum reconnection simulations, with slight differences due to the presence/absence of secondary islands in the two simulations. There are also many qualitative similarities between the signatures in the reconnection simulations and the self-consistent current sheets that form in turbulence, although the latter exhibits significant variations compared to the reconnection results. All the parameters confirm that dissipation occurs close to regions of intense magnetic stresses, thus exhibiting local correlation. The distribution function-based measures show a broader width compared to energy-based proxies, suggesting that energy transfer is co-localized at coherent structures, but can affect the particle distribution function in wider regions. The effect of interparticle collisions on these parameters is finally discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Cosmology from weak lensing, galaxy clustering, CMB lensing, and tSZ – I. 10 × 2pt modelling methodology

ABSTRACT The overlap of galaxy surveys and cosmic microwave background (CMB) experiments presents an ideal opportunity for joint cosmological data set analyses. In this paper we develop a halo model-based method for the first joint analysis combining these two experiments using 10 correlated two-point functions (10 × 2pt) derived from galaxy position, galaxy shear, CMB lensing convergence, and Compton-y fields. We explore this method using the Vera Rubin Observatory Legacy Survey of Space and Time (LSST) and the Simons Observatory (SO) as examples. We find such LSS × CMB joint analyses lead to significant improvement in Figure-of-Merit of Ωm and S8 over the constraints from using LSS-only probes within Λ cold dark matter (ΛCDM) model. We identify that the shear–y and y–y correlations are the most valuable additions when thermal Sunyaev–Zel’dolvich (tSZ) is included. We further identify the dominant sources of halo model uncertainties in the small-scale modelling, and investigate the impact of halo self-calibration due to the inclusion of small-scale tSZ information.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Estimation of conditional cumulative incidence functions under generalized semiparametric regression models with missing covariates, with application to analysis of biomarker correlates in vaccine trials

Herein, this article presents generalized semiparametric regression models for conditional cumulative incidence functions with competing risks data when covariates are missing by sampling design or happenstance. A doubly robust augmented inverse probability weighted (AIPW) complete-case approach to estimation and inference is investigated. This approach modifies IPW complete-case estimating equations by exploiting the key features in the relationship between the missing covariates and the phase-one data to improve efficiency. An iterative numerical procedure is derived to solve the nonlinear estimating equations. The asymptotic properties of the proposed estimators are established. A simulation study examining the finite-sample performances of the proposed estimators shows that the AIPW estimators are more efficient than the IPW estimators. The developed method is applied to the RV144 HIV-1 vaccine efficacy trial to investigate vaccine-induced IgG binding antibodies to HIV-1 as correlates of acquisition of HIV-1 infection while taking account of whether the HIV-1 sequences are near or far from the HIV-1 sequences represented in the vaccine construct.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Tracer-field cross-correlations with k -nearest neighbour distributions

ABSTRACT In astronomy and cosmology significant effort is devoted to characterizing and understanding spatial cross-correlations between points – e.g galaxy positions, high energy neutrino arrival directions, X-ray and AGN sources, and continuous fields – e.g. weak lensing meiand Cosmic Microwave Background maps. Recently, we introduced the k-nearest neighbour (kNN) formalism to better characterize the clustering of discrete (point) data sets. Here, we extend it to the point – field cross-correlations analysis. It combines kNN measurements of the point data set with measurements of the field smoothed at many scales. The resulting statistics are sensitive to all orders in the joint clustering of the points and the field. We demonstrate that this approach, unlike the 2-pt cross-correlation, can measure the statistical dependence of two data sets even when there are no linear (Gaussian) correlations between them. We further demonstrate that this framework is far more effective than the two point function in detecting cross-correlations when the continuous field is contaminated by high levels of noise. For a particularly high level of noise, the cross-correlation between haloes and the underlying matter field in a cosmological simulation, between 10 h−1 Mpc and 30 h−1 Mpc, is detected at >5σ significance using the technique presented here, when the two-point cross-correlation significance is ∼1σ. Finally, we show that kNN cross-correlations of haloes and the matter field can be well modelled on quasi-linear scales using the Hybrid Effective Field Theory (HEFT) framework, with the same set of bias parameters as are used for 2-pt cross-correlations. The substantial improvement in the statistical power of detecting cross-correlations using this method makes it a promising tool for various cosmological applications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Equation-of-state, sound speed, and reshock of shock-compressed fluid carbon dioxide

Mechanical equation-of-state data of initially liquid and solid CO2 shock-compressed to terapascal conditions are reported. Diamond-sapphire anvil cells were used to vary the initial density and state of CO2 samples that were then further compressed with laser-driven shock waves, resulting in a data set from which precise derivative quantities, including Grüneisen parameter and sound speed, are determined. Reshock states are measured to 800 GPa and map the same pressure-density conditions as the single shock using different thermodynamic paths. The compressibility data reported here do not support current density-functional-theory calculations, but are better represented by tabular equation-of-state models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Scaling up the transcorrelated density matrix renormalization group

Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their application to larger systems has been hampered by the computational cost. We develop improved techniques for the transcorrelated density-matrix renormalization group (DMRG), in which the ground state of the transcorrelated Hamiltonian is represented as a matrix product state (MPS), and demonstrate large-scale calculations of the ground-state energy of the two-dimensional Fermi-Hubbard model. Our developments stem from three technical inventions: (i) constructing matrix product operators (MPOs) of transcorrelated Hamiltonians with low bond dimension and high sparsity, (ii) exploiting the entanglement structure of the ground states to increase the accuracy of the MPS representation, and (iii) optimizing the nonlinear parameter of the Gutzwiller correlator to mitigate the nonvariational nature of the transcorrelated method. Here, we examine systems of size up to 12×12 lattice sites, four times larger than previous transcorrelated DMRG studies, and demonstrate that transcorrelated DMRG yields significant improvements over standard nontranscorrelated DMRG for equivalent computational effort. Transcorrelated DMRG reduces the error of the ground-state energy by 2.4×–14×, with the smallest improvement seen for a small system at half filling and the largest improvement in a dilute closed-shell system.

Density matrix renormalization group↗
DOE OSTI2021

Relationships between the Stellar, Gaseous, and Star Formation Disks in LITTLE THINGS Dwarf Irregular Galaxies: Indirect Evidence for Substantial Fractions of Dark Molecular Gas

The stellar, gaseous and young stellar disks in the LITTLE THINGS sample of nearby dwarf irregular galaxies are fitted with functions to search for correlations between the parameters. We find that the H i radial profiles are generally flatter in the center and fall faster in the outer regions than the V-band profiles, while young stars are more centrally concentrated, especially if the H i is more centrally flat. This pattern suggests that the H i is turning into molecules in the center, and the molecular clouds are forming stars and FUV. A model that assumes the molecular surface density is proportional to the total gas surface density to a power of 1.5 or 2, in analogy with the Kennicutt–Schmidt relation, reproduces the relationship between the ratio of the visible to the H i scale length and the H i Sérsic index. The molecular fraction is estimated as a function of radius for each galaxy by converting the FUV to a molecular surface density using conventional calibrations. The average molecular fraction inside 3R {sub D} is 23% ± 17%. However, the break in the stellar surface brightness profile has no unified tracer related to star formation.

74 ATOMIC AND MOLECULAR PHYSICS↗