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At least 991 records · Page 55

A Method to Measure the Unbiased Decorrelation Timescale of the AGN Variable Signal from Structure Functions

A simple, model-independent method to quantify the stochastic variability of active galactic nuclei (AGNs) is the structure function (SF) analysis. If the SF for the timescales shorter than the decorrelation timescale τ is a single power law and for the longer ones becomes flat (i.e., white noise), then the auto-correlation function (ACF) of the signal can have the form of the power exponential (PE). We show that the signal decorrelation timescale can be measured directly from the SF as the timescale matching the amplitude 0.795 of the flat SF part (at long timescales), and only then is the measurement independent of the ACF PE power. Typically, the timescale has been measured at an arbitrarily fixed SF amplitude, but as we prove, this approach provides biased results, because the AGN SF/power spectral density slopes, and thus the ACF shape, are not constant and depend on either the AGN luminosity and/or the black hole mass. In particular, we show that using such a method for the simulated SFs that includes a combination of empirically known dependencies between the AGN luminosity L and both the SF amplitude and the PE power, and having no intrinsic τ–L dependence, produces a fake τ∝L{sup κ} relation with 0.3≲κ≲0.6, which otherwise is expected from theoretical works (κ≡0.5). Our method provides an alternative means for analyzing AGN variability to the standard SF fitting. The caveats, for both methods, are that the light curves must be sufficiently long (with a several year rest frame) and the ensemble SF assumes AGNs to have the same underlying variability process.

79 ASTRONOMY AND ASTROPHYSICS↗

COSMIC EMULATION: FAST PREDICTIONS FOR THE GALAXY POWER SPECTRUM

The halo occupation distribution (HOD) approach has proven to be an effective method for modeling galaxy clustering and bias. In this approach, galaxies of a given type are probabilistically assigned to individual halos in N-body simulations. In this paper, we present a fast emulator for predicting the fully nonlinear galaxy–galaxy auto and galaxy–dark matter cross power spectrum and correlation function over a range of freely specifiable HOD modeling parameters. The emulator is constructed using results from 100 HOD models run on a large ΛCDM N-body simulation, with Gaussian Process interpolation applied to a PCA-based representation of the galaxy power spectrum. The total error is currently ∼1% in the auto correlations and ∼2% in the cross correlations from z = 1 to z = 0, over the considered parameter range. We use the emulator to investigate the accuracy of various analytic prescriptions for the galaxy power spectrum, parametric dependencies in the HOD model, and the behavior of galaxy bias as a function of HOD parameters. Additionally, we obtain fully nonlinear predictions for tangential shear correlations induced by galaxy–galaxy lensing from our galaxy–dark matter cross power spectrum emulator. All emulation products are publicly available at http://www.hep.anl.gov/cosmology/CosmicEmu/emu.html.

79 ASTRONOMY AND ASTROPHYSICS↗

Galaxy and Mass Assembly (GAMA): Exploring the WISE Web in G12

We present an analysis of the mid-infrared Wide-field Infrared Survey Explorer (WISE) sources seen within the equatorial GAMA G12 field, located in the North Galactic Cap. Our motivation is to study and characterize the behavior of WISE source populations in anticipation of the deep multiwavelength surveys that will define the next decade, with the principal science goal of mapping the 3D large-scale structures and determining the global physical attributes of the host galaxies. In combination with cosmological redshifts, we identify galaxies from their WISE W1 (3.4 μm) resolved emission, and we also perform a star-galaxy separation using apparent magnitude, colors, and statistical modeling of star counts. The resulting galaxy catalog has ≃590,000 sources in 60 deg{sup 2}, reaching a W1 5σ depth of 31 μJy. At the faint end, where redshifts are not available, we employ a luminosity function analysis to show that approximately 27% of all WISE extragalactic sources to a limit of 17.5 mag (31 μJy) are at high redshift, z>1. The spatial distribution is investigated using two-point correlation functions and a 3D source density characterization at 5 Mpc and 20 Mpc scales. For angular distributions, we find that brighter and more massive sources are strongly clustered relative to fainter sources with lower mass; likewise, based on WISE colors, spheroidal galaxies have the strongest clustering, while late-type disk galaxies have the lowest clustering amplitudes. In three dimensions, we find a number of distinct groupings, often bridged by filaments and superstructures. Using special visualization tools, we map these structures, exploring how clustering may play a role with stellar mass and galaxy type.

79 ASTRONOMY AND ASTROPHYSICS↗

Entanglement Structure of Non-Gaussian States and How to Measure It

Rapidly growing capabilities of quantum simulators to probe quantum many-body phenomena require new methods to characterize increasingly complex states. Here, we present a protocol that constrains quantum states using experimentally measured correlation functions. This method enables measurement of a quantum state’s entanglement structure, opening a new route to study entanglement-related phenomena. Our approach extends Gaussian state parameterizations by systematically incorporating higher-order correlations. We show the protocol’s usefulness in conjunction with current and forthcoming experimental capabilities, focusing on weakly interacting fermions as a proof of concept. Here, the lowest nontrivial expansion quantitatively predicts early time thermalization dynamics, including signaling the onset of quantum chaos indicated by the entanglement Hamiltonian.

Fermi gases↗

Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics

This review focuses on a recent class of path-integral-based methods for the simulation of nonadiabatic dynamics in the condensed phase using only classical molecular dynamics trajectories in an extended phase space. Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representation for the canonical partition function of a system in which multiple electronic states are coupled to nuclear degrees of freedom. Building on this exact statistical foundation, multistate ring polymer molecular dynamics methods are developed for the approximate calculation of real-time thermal correlation functions. As a result, the remarkable promise of these multistate ring polymer methods, their successful applications, and their limitations are discussed in detail.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Broadband radiation transport in an optically dense gas in the presence of an RF field

The theory of transport of fluctuating double-frequency optical radiation in a gas of three-level atoms in the presence of rf radiation forming a closed excitation circuit has been generalized. The theory is based on the quantum kinetic equations for the atomic density matrix, which are solved together with the wave equations for classical electromagnetic fields. After averaging over the radiation fluctuation ensemble, a transition is made to equations for atomic-field correlation functions and transport equations for the spectral density of fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Reliable Potential Energy Surfaces for the Reactions of H 2 O with ThO 2 , PaO 2 + , UO 2 2+ , and UO 2 +

The potential energy surfaces for the reactions of H 2 O with ThO 2 , PaO 2 + , UO 2 2+ , and UO 2 + have been calculated at the coupled cluster CCSD(T) level extrapolated to the complete basis set limit with additional corrections including scalar relativistic and spin-orbit. The reactions proceed by the formation of an initial Lewis acid-base adduct (H 2 O)AnO 2 0/+/2+ followed by a proton transfer to generate the dihydroxide AnO(OH) 2 0/+/2+ . The results are in excellent agreement with mass spectrometry experiments and prior calculations of hydrolysis reactions of the group 4 transition metal dioxides MO 2 . The differences in the energies of the stationary points on the potential energy surface are explained in terms of the charges on the system and the populations on the metal center. The use of an improved starting point for the coupled cluster CCSD(T) calculations based on density functional theory with the PW91 exchange-correlation functional or Brueckner orbitals is described. The importance of including second-order spin-orbit corrections for closed-shell molecules is also described. These improvements in the calculations are then correlated with the 5f populations on the actinide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Conservation of ζ with radiative corrections from heavy field

In this paper, we address a possible impact of radiative corrections from a heavy scalar field χ on the curvature perturbation ζ. Integrating out χ, we derive the effective action for ζ, which includes the loop corrections of the heavy field χ. When the mass of χ is much larger than the Hubble scale H, the loop corrections of χ only yield a local contribution to the effective action and hence the effective action simply gives an action for ζ in a single field model, where, as is widely known, ζ is conserved in time after the Hubble crossing time. Meanwhile, when the mass of χ is comparable to H, the loop corrections of χ can give a non-local contribution to the effective action. Because of the non-local contribution from χ, in general, ζ may not be conserved, even if the classical background trajectory is determined only by the evolution of the inflaton. In this paper, we derive the condition that ζ is conserved in time in the presence of the radiative corrections from χ. Namely, we show that when the dilatation invariance, which is a part of the diffeomorphism invariance, is preserved at the quantum level, the loop corrections of the massive field χ do not disturb the constant evolution of ζ at super Hubble scales. In this discussion, we show the Ward-Takahashi identity for the dilatation invariance, which yields a consistency relation for the correlation functions of the massive field χ.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation

In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi{sub 5}, TbNi{sub 3}Ru{sub 2}, and TbNi{sub 3}Rh{sub 2} compounds. The full-potential linearized augmented plane waves with local orbitals method is used in the framework of density functional theory (DFT) employing the generalized gradient approximation (GGA) for the exchange correlation functional as implemented in WIEN2k package. The structural properties are reposed on the evaluation of the equilibrium lattice parameters of these compounds under hexagonal structure such as lattice constants (a and c), bulk modulus (B), and its first pressure derivative (B{sup ′}). The spin-polarized electronic structures, including band structure and density of states, are calculated employing the GGA plus band correlated Hubbard parameter (GGA + U) scheme. The results show that density of states and magnetic moment of the pure TbNi{sub 5} compound are changed by doping. These changes are observed in the appearance of additional peaks on the spectral density of states (DOS) and in the augmentation of the total magnetic moment of TbNi{sub 3}X{sub 2} (X = Ru and Rh) intermetallic compounds. Based on the electronic structure results, the frequency dependents of optical conductivity are estimated in all the spectra and interpreted in the interband optical absorption part.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The highly ionized circumgalactic medium is kinematically uniform around galaxies

The circumgalactic medium (CGM) traced by O vi λλ1031,1037 doublet absorption has been found to concentrate along the projected major and minor axes of the host galaxies. This suggests that O vi traces accreting and outflowing gas, respectively, which are key components of the baryon cycle of galaxies. We investigate this further by examining the kinematics of 29 O vi absorbers associated with galaxies at 0.13<z{sub gal}<0.66 as a function of galaxy color, inclination, and azimuthal angle. Each galaxy was imaged with the Hubble Space Telescope (HST), and the absorption was detected in COS/HST spectra of nearby (D<200 kpc) background quasars. We use the pixel-velocity two-point correlation function to characterize the velocity spread of the absorbers, which is a method used previously for a sample of Mg ii absorber–galaxy pairs. The absorption velocity spread for O vi is more extended than Mg ii, which suggests that the two ions trace differing components of the CGM. Again, in contrast to Mg ii, the O vi absorption velocity spreads are similar regardless of galaxy color, inclination, and azimuthal angle. This indicates that the kinematics of the high-ionization gas is not strongly influenced by the current star formation activity in the galaxy. The kinematic homogeneity of O vi absorption and its tendency to be observed mainly along the projected galaxy major and minor axes is likely due to varying ionization conditions and gas densities about the galaxy. Gas in intermediate azimuthal angles may be ionized out of the O vi phase, possibly resulting in an azimuthal angle dependence of the distribution of gas in higher ionization states.

79 ASTRONOMY AND ASTROPHYSICS↗

The role of fluid-wall interactions on confined liquid diffusion using Mori theory

The dynamics of fluid confined in a nano-channel with smooth walls have been studied through velocity autocorrelation function within the memory function approach by incorporating the atomic level interactions of fluid with the confining wall. Expressions for the second and fourth sum rules of velocity autocorrelation have been derived for nano-channel which involves fluid-fluid and fluid-wall interactions. These expressions, in addition, involve pair correlation function and density profiles. The numerical contributions of fluid-wall interaction to sum rules are found to play a very significant role, specifically at smaller channel width. Results obtained for velocity autocorrelation and self-diffusion coefficient of a fluid confined to different widths of the nanochannel have been compared with the computer simulation results. The comparison shows a good agreement except when the width of the channel is of the order of two atomic diameters, where it becomes difficult to estimate sum rules involving the triplet correlation’s contribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Morse oscillator propagator in the high temperature limit I: Theory

In an earlier work of the author the time evolution of Morse oscillator was studied analytically and exactly at low temperatures whereupon optical correlation functions were calculated using Morse oscillator coherent states were employed. Morse oscillator propagator in the high temperature limit is derived and a closed form of its corresponding canonical partition function is obtained. Both diagonal and off-diagonal forms of Morse oscillator propagator are derived in the high temperature limit. Partition functions of diatomic molecules are calculated. - Highlights: • Derives the quantum propagator of Morse oscillator in the high temperature limit. • Uses the resulting diagonal propagator to derive a closed form of Morse oscillator partition function. • Provides a more sophisticated formula of the quantum propagator to test the accuracy of the herein results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue

There are several approximations to the exchange-correlation functional in density-functional theory, which accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal structures. Other approximations are designed to describe potential-related processes, such as charge transfer and photoemission. However, the development of a functional which can serve the two purposes simultaneously is a long-standing challenge. Trying to address it, we employ in the current work the ensemble generalization procedure proposed by Kraisler and Kronik [Phys. Rev. Lett. 110, 126403 (2013)]. Focusing on the prediction of the ionization potential via the highest occupied Kohn-Sham eigenvalue, we examine a variety of exchange-correlation approximations: the local spin-density approximation, semi-local generalized gradient approximations, and global and local hybrid functionals. Results for a test set of 26 diatomic molecules and single atoms are presented. We find that the aforementioned ensemble generalization systematically improves the prediction of the ionization potential, for various systems and exchange-correlation functionals, without compromising the accuracy of total energy-related properties. We specifically examine hybrid functionals. These depend on a parameter controlling the ratio of semi-local to non-local functional components. The ionization potential obtained with ensemble-generalized functionals is found to depend only weakly on the parameter value, contrary to common experience with non-generalized hybrids, thus eliminating one aspect of the so-called “parameter dilemma” of hybrid functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Low-energy effective quantum field theoretic description of excitations about soliton configurations

Solitons are the classical field configurations connecting two trivial vacua. These are also the solutions of classical field equations of motion with particle-like properties. Moreover, they are localized in space, having finite energy, and are stable against decay into radiation. The coherent state description of kink-solitons is discussed in the present article. Further, the relation between topological solitons and occupation numbers corresponding to low momentum excitations are also discussed coherently. The description of the low energy excitations about solitons in quantum field theory is the main theme of this article. Further, a few physical observables, namely some low order correlation functions, are computed up to certain integral forms. Furthermore, we have shown that it is possible to detect the presence of soliton-like classical configurations in many-particle systems from the nature of the one-point function and non-conservation of momentum feature of one-point, two-point and three-point functions in this low-energy effective field theory of these excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Electronic Structure and Optical Absorption Spectra of Gold Fullerenes Au{sub 16} and Au{sub 20}

The electronic and optical properties of gold fullerenes are studied in the framework of the Hubbard model. The expressions of the Fourier transforms of anticommutator Green functions have been obtained for gold fullerenes Au{sub 16} and Au{sub 20}, the poles of which determine the energy spectrum of the system under consideration. The calculations are performed for the thermodynamic means that characterize jumps of electrons from a nanosystem site to a neighboring site, the correlation functions demonstrating the possibility of existing two d electrons with oppositely oriented spin projections on the same site of the fullerenes consisting of gold atoms. The optical absorption spectra are presented. The optical absorption peaks of ions Au{sub 20}{sup −} and Au{sub 16}{sup −} correspond to a near-infrared spectral region, where the light absorption by blood or a soft tissue is vanishingly small; thus, these ions can be used as a new class of contrast improvements and phototherapeutic means for diagnostics and treatment of cancer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Insights into Nonelectroactive C–C Bond Formation on Cu(100) during Electrochemical CO 2 Reduction from Multiconfigurational Wavefunction Theory

Carbon–carbon (C–C) bond formation is necessary for hydrocarbon (and oxygenate) synthesis beyond methane (and formate/formic acid) during electrochemical CO and CO 2 reduction (ECOR and ECO 2 R). Cu has notable ability to form hydrocarbons compared to other pure metals. In particular, the (100) facet of face-centered cubic Cu forms ethylene competitively with H 2 and methane during both ECOR and ECO 2 R. Past simulations based on density functional theory (DFT) with standard exchange-correlation functional approximations predict fast nonelectroactive C–C bond formation channels involving adsorbed (*) CO together with another *CO, formyl (*CHO), or hydroxymethylidyne (*COH), forming OC*–*CO, OC*–CHO*, and OC*–*COH, respectively. Such simulations support the prevailing hypothesis that emergence of C 2 products is kinetically determined at the early stages of the reduction chemistry. Here we show, via simulations with more accurate many-body, i.e., “correlated”, wavefunction theory (enabled by an embedding scheme), that the coupling of *CO with a *CO or a *COH (previously predicted at the same level of theory to kinetically dominate over *CHO as the one-electron reduction product of *CO) is highly activated (kinetically impeded), with free energy barriers >1 eV, in contradiction to previous DFT-based simulations. Intriguingly, we find that the coupling of two adjacent *COHs incurs only a small barrier (<0.3 eV) and is exoergic (< –1 eV); however, given the predicted low surface mobility of *COH, the emergence of HOC*–*COH is also improbable, at least at low *COH coverages. We therefore conclude that it is highly unlikely for *CO to participate in nonelectroactive C–C bond formation on pristine Cu(100), contrary to conventional wisdom, and that the energetically favorable *COH dimerization may occur only after substantial buildup of *COH on the surface.

adsorption↗

From Anderson localization on random regular graphs to many-body localization

Highlights: • Anderson transition from ergodicity to localization on random regular graphs (RRG). • Analytical, pool method, and exact-diagonalization study of correlations on RRG. • Many-body localization (MBL) to ergodicity transition: quantum dots and spin chains. • Dynamical eigenstate correlation functions in RRG and MBL problems. • Anderson localization on RRG as a toy model for MBL. The article reviews the physics of Anderson localization on random regular graphs (RRG) and its connections to many-body localization (MBL) in disordered interacting systems. Properties of eigenstate and energy level correlations in delocalized and localized phases, as well at criticality, are discussed. In the many-body part, models with short-range and power-law interactions are considered, as well as the quantum-dot model representing the limit of the “most long-range” interaction. Central themes – which are common to the RRG and MBL problems – include ergodicity of the delocalized phase, localized character of the critical point, strong finite-size effects, and fractal scaling of eigenstate correlations in the localized phase.

36 MATERIALS SCIENCE↗

The squeezed limit of the bispectrum in multi-field inflation

We calculate the squeezed limit of the bispectrum produced by inflation with multiple light fields. To achieve this we allow for different horizon exit times for each mode and calculate the intrinsic field-space three-point function in the squeezed limit using soft-limit techniques. We then use the δ N formalism from the time the last mode exits the horizon to calculate the bispectrum of the primordial curvature perturbation. We apply our results to calculate the spectral index of the halo bias, n{sub δ b}, an important observational probe of the squeezed limit of the primordial bispectrum and compare our results with previous formulae. We give an example of a curvaton model with n{sub δ b} ∼ O(n{sub s}−1) for which we find a 20% correction to observable parameters for squeezings relevant to future experiments. For completeness, we also calculate the squeezed limit of three-point correlation functions involving gravitons for multiple field models.

79 ASTRONOMY AND ASTROPHYSICS↗