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At least 379 records · Page 21

Qubit-Efficient Quantum Chemistry with the ADAPT Variational Quantum Eigensolver and Double Unitary Downfolding

Here, in this work, we combine the recently developed double unitary coupled cluster (DUCC) theory with the adaptive, problem-tailored variational quantum eigensolver (ADAPT-VQE) to explore the accuracy of unitary downfolded Hamiltonians for quantum simulation of chemistry. We benchmark the ability of DUCC effective Hamiltonians to recover dynamical correlation energy outside of an active space. We consider the effects of strong correlation, commutator truncation, higher-body terms, and approximate external amplitudes on the accuracy of these effective Hamiltonians. When combining these DUCC Hamiltonians with ADAPT-VQE, we observe similar convergence of the ground state as compared with bare active space Hamiltonians, demonstrating that DUCC Hamiltonians provide increased accuracy without increasing the load on the quantum processor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Rapidly convergent quantum Monte Carlo using a Chebyshev projector

The multireference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration Interaction QMC (FCIQMC). It has been shown to offer a balanced treatment of both static and dynamic correlation while retaining polynomial scaling, although application to large systems with significant strong correlation remained impractical. In this paper, we document recent algorithmic advances that enable rapid convergence and a more black-box approach to the multireference problem. These include a logarithmically scaling metric-tree-based excitation acceptance algorithm to search for determinants connected to the reference space at the desired excitation level and a symmetry-screening procedure for the reference space. We show that, for moderately sized reference spaces, the new search algorithm brings about an approximately 8-fold acceleration of one MR-CCMC iteration, while the symmetry screening procedure reduces the number of active reference space determinants with essentially no loss of accuracy. We also introduce a stochastic implementation of an approximate wall projector, which is the infinite imaginary time limit of the exponential projector, using a truncated expansion of the wall function in Chebyshev polynomials. Notably, this wall-Chebyshev projector can be used to accelerate any projector-based QMC algorithm. We show that it requires significantly fewer applications of the Hamiltonian to achieve the same statistical convergence. We benchmark these acceleration methods on the beryllium and carbon dimers, using initiator FCIQMC and MR-CCMC with basis sets up to cc-pVQZ quality.

Zhao, Zijun↗

Empirical relationship of ultraviolet extinction and the interstellar diffuse bands

New ultraviolet colors are presented for 110 hot stars. These data are combined with infrared colors and diffuse-band measurements to study the relationship of diffuse interstellar bands (4430, 5780, 6284 A) to the overall extinction curve. Equivalent widths of 5780 A and 6284 A are not well correlated with infrared, visible, or ultraviolet extinction measurements for stars in this sample. The central depth of 4430 A is well correlated with visible and infrared extinction, but less well correlated with UV extinction at 1800 A. The wavelength 4430 A is strongly correlated with the strength of the 2200-A bump. The data suggest that if small grains account for the general rise in UV extinction, the diffuse bands are not formed in these grains. The wavelength 4430 A may well arise in large grains and/or in the material responsible for the 2200-A bump. Correlations with UV extinctions derived by other authors are discussed in detail. It is suggested that definitions of extinction parameters and band shapes, as well as selection effects in small samples of stars, may still compromise conclusions based on correlation studies such as are being attempted.

Wu, C.-C.↗

Neutral hydrogen in elliptical galaxies with nuclear radio sources and optical emission lines

An H I detection survey of eleven elliptical galaxies with powerful nuclear radio sources was conducted, using the 305 m antenna of Arecibo Observatory, to test the hypothesis that large H I mass is conductive to the formation of nuclear radio sources in elliptical galaxies. The H I was detected in emission in UGC 09114 and was possibly detected in absorption in UGC 06671. Observations of the remaining galaxies were not sensitive enough to support or refute the hypothesis. Data was combined from other H I surveys and spectroscopic surveys to search for correlations of H I mass with other galactic properties and environmental conditions. Strong correlations of (O II) lambda 3727 emission with H I content and with nuclear radio power were found. The latter two properties may simply indicate, respectively, whether a significant amount of gas is available to be ionized and whether energy is provided by nuclear activity for ionization. No dependence of H I content on optical luminosity or on degree of isolation from other galaxies was found.

Dressel, L. L.↗

Excitons in 2D Magnets

Theoretical abilities that we built: In our QSGW formalism, the electronic eigenfunctions are calculated self-consistently in presence of the ladder e-h vertex corrections to the screened Coulomb exchange. Charge and self-energies are recalculated iterated until the desired tolerance is achieved in the one-particle Green's function. Further, to include the multi-determinantal (spin-flip structure of multiplets) nature of many body correlations we combine QSGW with DMFT. Below we explore various classes of strongly correlated magnetic systems where excitons are sufficiently described within either the QSGW or the QSGW +DMFT approach. In the process, we establish the digrammatic requirements for a minimum-sufficient theory for describing excitons in large classes of materials.

2D magnets↗

A correlative comparison of the ring current and auroral electrojects usig geomagnetic indices

From a study of the 21 largest geomagnetic storms during solar cycle 21, a strong correlation is established between the ring current index Dst and the time-weighted accumulation of the 1-hour auroral electrojets indices, AE and AL. The time-weighted accumulation corresponds to convolution of the auroral electrojet indices with an exponential weighting function with an e-folding time of 9.4 hours. The weighted indices AE(sub w) and AL(sub w) have correltation coefficients against Dst ranging between 0.8 and 0.95 for 20 of the 21 storms. Correlation over the entire solar cycle 21 database is also strong but not as strong as for an individual storm. A set of simple Dst prediction functions provide a first approximation of the inferred dependence, but the specific functional relationship of Dst (AL(sub w)) or Dst (AL(sub w)) varies from one storm to the next in a systematic way. This variation reveals a missing parametric dependence in the transfer function. However, our results indicate that auroral electroject indices are potentially useful for predicting storm time enhancements of ring current intensity with a few hours lead time.

Cade, W. B., III↗

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↗

Correlations of Power-law Spectral and QPO Features In Black Hole Candidate Sources

Recent studies have shown that strong correlations are observed between low frequency QPO s and the spectral power law index for a number of black hole candidate sources (BHCs), when these sources exhibit quasi-steady hard x-ray emission states. The dominant long standing interpretation of QPO's is that they are produced in and are the signature of the thermal accretion disk. Paradoxically, strong QPO's are present even in the cases where the thermal component is negligible. We present a model which identifies the origin of the QPO's and relates them directly to the properties of a compact coronal region which is bounded by the adjustment from Kepleriaa to sub-Kelperian inflow into the BH, and is primarily responsible for the observed power law spectrum. The model also predicts the relationship between high and low frequency QPO's and shows how BH's can be unique identified from observations of the soft states of NS's and BHC's.

Fiorito, Ralph↗

Universal thermodynamics of an SU ( N ) Fermi-Hubbard model

The SU(2) symmetric Fermi-Hubbard model (FHM) plays an essential role in strongly correlated fermionic many-body systems. In the one particle per site and strongly interacting limit U/t $\gg$ 1, it is effectively described by the Heisenberg Hamiltonian. In this limit, enlarging the spin and extending the typical SU(2) symmetry to SU(N) has been predicted to give exotic phases of matter in the ground state, with a complicated dependence on N. This raises the question of what—if any—are the finite-temperature signatures of these phases, especially in the currently experimentally relevant regime near or above the superexchange energy. We explore this question for thermodynamic observables by numerically calculating the thermodynamics of the SU(N) FHM in the two-dimensional square lattice near densities of one particle per site, using determinant quantum Monte Carlo and numerical linked cluster expansion. Interestingly, we find that for temperatures above the superexchange energy, where the correlation length is short, the energy, number of on-site pairs, and kinetic energy are universal functions of N. Although the physics in the regime studied is well beyond what can be captured by low-order high-temperature series, we show that an analytic description of the scaling is possible in terms of only one- and two-site calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗

Forecasting Coronal Mass Ejections from Vector Magnetograms

Identification of active regions from which Earthward halo Coronal Mass Ejections (CMEs) are likely to originate is important both for understanding how CMEs are produced and for prediction of hazardous space weather. In previous work, from a set of 17 MSFC (Marshall Space Flight Center) vector magnetograms of 12 bipolar active regions situated within +/- 2 days of rotation from central meridian, we have evaluated four different measures of the global nonpotentiality of the magnetic field of each active region, and have found that the nonpotentiality of these active regions is strongly correlated with their CME productivity during the time interval of +/- 2 days centered on the day of the magnetogram: strongly nonpotential bipolar active regions are much more likely to produce a CME during this interval that are weakly nonpotential bipolar active regions. To further establish the use of active-region nonpotentiality for forecasting CMEs, we have expanded the sample to 19 additional bipolar active regions, with vector magnetograms taken with the upgraded MSFC vector magnetograph from September 2000 through June 2001 with support from our LWS grant (M. J. Hagyard, PI). The four global measures of nonpotentiality are the length of strong-shear, strong-field main neutral line, the net current, and two other measures of the overall twist in the magnetic field of the active-region bipole. We find: 1) The statistical significance of the correlation of the nonpotentiality of active regions with their CME productivity within +/- 2 days of the day of the magnetogram is greater than 99%. 2) 67% of the strongly nonpotential active regions produced CMEs within the +/- 2 day window, while only 17% of the weakly nonpotential ones did. 3) The statistical significance of the correlation of the nonpotentiality of active regions with their CME productivity during 0-2 days after the day of the magnetogram is about 97%. 4) 42% of the strongly nonpotential active regions produced CMEs within the 0-2 day window, while only 10% of the weakly nonpotential ones did. 5) The four different measures of an active region's nonpotentiality agree most of the time in their classification of the nonpotentiality as strong or weak (75%-90% depending on the pair of measurements). Additional information is included in the original extended abstract.

Moore, R. L.↗

A groundwater convection model for Rio Grande rift geothermal resources

It has been proposed that forced convection, driven by normal groundwater flow through the interconnected basins of the Rio Grande rift is the primary source mechanism for the numerous geothermal anomalies along the rift. A test of this concept using an analytical model indicates that significant forced convection must occur in the basins even if permeabilities are as low as 50-200 millidarcies at a depth of 2 km. Where groundwater flow is constricted at the discharge areas of the basins forced convection can locally increase the gradient to a level where free convection also occurs, generating surface heat flow anomalies 5-15 times background. A compilation of groundwater data for the rift basins shows a strong correlation between constrictions in groundwater flow and hot springs and geothermal anomalies, giving strong circumstantial support to the convection model.

Morgan, P.↗

Polar motion, atmospheric angular momentum excitation and earthquakes - Correlations and significance

Equatorial atmospheric angular momentum (AAM) excitation functions and polar motion excitation functions (derived by Kalman filtering Very Long Baseline Interferometry polar motion estimates) are compared with the times of 1984-mid-1988 large earthquakes (magnitude greater than or equal to 7.5). There is a moderate correlation between times of large earthquakes and peaks in polar motion excitation. A strong correlation exists between the times of large earthquakes and large peaks in equatorial AAM amplitude; such a correlation is evident for six out of the eight large earthquakes occurring over the studied time interval. The AAM results indicate potential for the temporal prediction of large/great earthquakes.

Preisig, Joseph R.↗

The Spectral Energy Distribution of Fermi Bright Blazars

We have conducted a detailed investigation of the broadband spectral properties of the gamma-ray selected blazars of the Fermi LAT Bright AGN Sample (LBAS). By combining our accurately estimated Fermi gamma-ray spectra with Swift, radio, infra-red, optical, and other hard X-ray /gamma-ray data, collected within 3 months of the LBAS data taking period, we were able to assemble high-quality and quasi-simultaneous spectral energy distributions (SED) for 48 LBAS blazars. The SED of these gamma-ray sources is similar to that of blazars discovered at other wavelengths, clearly showing, in the usual log v-log v Fv representation, the typical broadband spectral signatures normally attributed to a combination of low-energy synchrotron radiation followed by inverse Compton emission of one or more components. We have used these SED to characterize the peak intensity of both the low- and the high-energy components. The results have been used to derive empirical relationships that estimate the position of the two peaks from the broadband colors (i.e., the radio to optical, alpha(sub ro) , and optical to X-ray, alpha(sub ox), spectral slopes) and from the gamma-ray spectral index. Our data show that the synchrotron peak frequency (v(sup S) (sub peak)) is positioned between 10(exp 12.5) and 10(exp 14) Hz in broad-lined flat spectrum radio quasars (FSRQs) and between 10(exp 13) and 10(exp 17) Hz in featureless BL Lacertae objects. We find that the gamma-ray spectral slope is strongly correlated with the synchrotron peak energy and with the X-ray spectral index, as expected at first order in synchrotron-inverse Compton scenarios. However, simple homogeneous, one-zone, synchrotron self-Compton (SSC) models cannot explain most of our SED, especially in the case of FSRQs and low energy peaked (LBL) BL Lacs. More complex models involving external Compton radiation or multiple SSC components are required to reproduce the overall SED and the observed spectral variability. While more than 50% of known radio bright high energy peaked (HBL) BL Lacs are detected in the LBAS sample, only less than 13% of known bright FSRQs and LBL BL Lacs are included. This suggests that the latter sources, as a class, may be much fainter gamma-ray emitters than LBAS blazars, and could in fact radiate close to the expectations of simple SSC models. We categorized all our sources according to a new physical classification scheme based on the generally accepted paradigm for Active Galactic Nuclei and on the results of this SED study. Since the LAT detector is more sensitive to flat spectrum gamma-ray sources, the correlation between v(sup S) (sub peak) and gamma-ray spectral index strongly favors the detection of high energy peaked blazars, thus explaining the Fermi overabundance of this type of sources compared to radio and EGRET samples. This selection effect is similar to that experienced in the soft X-ray band where HBL BL Lacs are the dominant type of blazars.

Abdo, A. A.↗

Introducing a New Spitzer Master BLISS Map to Remove the Instrument Systematic Phase-curve-parameter Degeneracy, as Demonstrated by a Reanalysis of the 4.5 μm WASP-43b Phase Curve

While Spitzer Infrared Array Camera (IRAC) systematics are generally well understood, each data set can provide its own challenges that continue to teach us about the underlying functional form of these systematics. Multiple groups have analyzed the phase curves of WASP-43b with varying detrending techniques, each obtaining different results. In this work, we take another look at WASP-43b while exploring the degenerate relation between Bilinearly Interpolated Subpixel Sensitivity (BLISS) mapping, point response function (PRF)–FWHM detrending, and phase curve parameters. We find that there is a strong correlation between the detrending parameters in the two models, and best-fit phase curve amplitudes vary strongly when the data are temporally binned. To remove this degeneracy, we present a new Gaussian centroided intrapixel sensitivity map (hereafter fixed sensitivity map), generated using 3,712,830 exposures spanning 5 yr, for a variety of aperture sizes at 4.5 μm. We find evidence for time variability in the sensitivity at 3.6 μm and do not generate a visit-independent map for this channel. With the fixed 4.5 μm intrapixel sensitivity map, the best fits for WASP-43b no longer vary strongly with bin size and PRF–FWHM detrending is no longer required to remove correlated noise. For data sets that do not fall completely within the sweet spot, temporal binning should not be used in the analysis of Spitzer phase curves. We confirm nightside emission for WASP-43b with a disk-integrated nightside temperature of 806 ± 48 K at 4.5 μm. The 4.5 μm maps are available at github.com/kevin218/POET.

79 ASTRONOMY AND ASTROPHYSICS↗

Spectral Index and Quasi-Periodic Oscillation Frequency Correlation in Black Hole Sources: Observational Evidence of Two Phases and Phase Transition in Black Holes

Recent studies have shown that strong correlations are observed between the low frequencies (1-10 Hz) of quasi-periodic oscillations (QPOs) and the spectral power law index of several black hole (BH) candidate sources, in low (hard) states, steep power law (soft) states, and transitions between these states. The observations indicate that the X-ray spectra of such state (phases) show the presence of a power-law component and are sometimes related to simultaneous radio emission, indicating the probable presence of a jet. Strong QPOs (>20% rms) are present in the power density spectrum in the spectral range where the power-law component is dominant (i.e., 60%90%). This evidence contradicts the dominant, long-standing interpretation of QPOs as a signature of the thermal accretion disk. We present the data from the literature and our own data to illustrate the dominance of power-law index-QPO frequency correlations. We provide a model that identifies and explains the origin of the QPOs and how they are imprinted on the properties of the power-law flux component. We argue for the existence of a bounded compact coronal region that is a natural consequence of the adjustment of the Keplerian disk flow to the innermost sub-Keplerian boundary conditions near the central object and that ultimately leads to the formation of a transition layer (TL) between the adjustment radius and the innermost boundary. The model predicts two phases or states dictated by the photon upscattering produced in the TL: (1) a hard state, in which the TL is optically thin and very hot (kT approximately greater than 50 keV), producing photon upscattering via thermal Comptonization (the photon spectrum index Gamma approximates 1.7 for this state is dictated by gravitational energy release and Compton cooling in an optically thin shock near the adjustment radius), and (2) a soft state that is optically thick and relatively cold (kT approximately less than 5 keV the index for this state, Gamma approximates 2.8, is determined by soft-photon upscattering and photon trapping in a converging flow into the BH). In the TL model for the corona, the QPO frequency V(sub high) is related to the gravitational (close to Keplerian) frequency V(sub K) at the outer (adjustment) radius and v(sub low) is related to the TL's normal mode (magnetoacoustic) oscillation frequency v(sub MA) . The observed correlations between index and low and high QPO frequencies are readily explained in terms of this model. We also suggest a new method for evaluation of the BH mass using the index-frequency correlation.

Titarchuk, Lev↗

Spectral Index and Quasi-Periodic Oscillation Frequency Correlation in Black Hole (BH) Sources: Observational Evidence of Two Phases and Phase Transition in BHs

Recent studies have shown that strong correlations are observed between the low frequencies (1-10 Hz) of quasiperiodic oscillations (QPOs) and the spectral power law index of several Black Hole (BH) candidate sources, in low hard states, steep power-law (soft) states and in transition between these states. The observations indicate that the X-ray spectrum of such state (phases) show the presence of a power-law component and are sometimes related to simultaneous radio emission indicated the probable presence of a jet. Strong QPOs (less than 20% rms) are present in the power density spectrum in the spectral range where the power-law component is dominant ( i.e. 60-90% ). This evidence contradicts the dominant long standing interpretation of QPOs as a signature of the thermal accretion disk. We present the data from the literature and our own data to illustrate the dominance of power-law index-QPO frequency correlations. We provide a model, that identifies and explains the origin of the QPOs and how they are imprinted on the properties of power-law flux component. We argue the existence of a bounded compact coronal region which is a natural consequence of the adjustment of Keplerian disk flow to the innermost sub-Keplerian boundary conditions near the central object and that ultimately leads to the formation of a transition layer (TL) between the adjustment radius and the innermost boundary. The model predicts two phases or states dictated by the photon upscattering produced in the TL: (1) hard state, in which the TL is optically thin and very hot (kT approx. greater than 50 keV) producing photon upscattering via thermal Componization; the photon spectrum index Gamma appprox.1.5 for this state is dictated by gravitational energy release and Compton cooling in an optically thin shock near the adjustment radius; (2) a soft state which is optically thick and relatively cold (approx. less than 5 keV); the index for this state, Gamma approx. 2.8 is determined by soft-photon upscattering and photon trapping in converging flow into BH. In the TL model for corona the QPO frequency vnu(sub high) is related to the gravitational (close to Keplerian) frequency nu(sub K) at the outer (adjustment) radius and nu(sub low) is related to the TL s normal mode (magnetoacoustic) oscillation frequency nu(sub MA). The observed correlations between index and low and high QPO frequencies are readily explained in terms of this model. We also suggest a new method for evaluation of the BH mass using the index-frequency correlation.

Titarchuk, Lev↗

Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO 2

Rutile ( R ) phase VO 2 is a quintessential example of a strongly correlated bad metal, which undergoes a metal-insulator transition (MIT) concomitant with a structural transition to a V-V dimerized monoclinic ( M 1 ) phase below T MIT ~ 340 K . It has been experimentally illustrated that one can control this transition by doping VO 2 . In particular, doping with oxygen vacancies ( V O ) has been shown to completely suppress this MIT without any structural transition. We explain this suppression by elucidating the influence of oxygen vacancies on the electronic structure of the metallic R phase VO 2 , explicitly treating strong electron-electron correlations using dynamical mean-field theory (DMFT) as well as diffusion Monte Carlo (DMC) flavor of quantum Monte Carlo (QMC) techniques. DMC calculations show a gap closure in the M 1 phase when vacancies are present, suggesting that when vacancies are introduced in the high-temperature rutile phase, the dimerized insulating phase cannot be reached when temperature is lowered. Both DMFT and DMC calculations of nonstoichiometric metallic rutile phase shows that this tendency not to dimerize in the presence of vacancies is because V O 's tend to change the V - 3 d filling away from its nominal half-filled value, with the e g π orbitals competing with the otherwise dominant a 1 g orbital. Loss of this near orbital polarization of the a 1 g orbital is associated with a weakening of electron correlations, especially along the V-V dimerization direction. This removes a charge-density wave (CDW) instability along this direction above a critical doping concentration, which further suppresses the metal-insulator transition. Our research further suggests that the MIT is predominantly driven by a correlation-induced CDW instability along the V-V dimerization direction.

36 MATERIALS SCIENCE↗

Ferromagnetic order beyond the superconducting dome in a cuprate superconductor

According to conventional wisdom, the extraordinary properties of the cuprate high-temperature superconductors arise from doping a strongly correlated antiferromagnetic insulator. The highly overdoped cuprates—whose doping lies beyond the dome of superconductivity—are considered to be conventional Fermi liquid metals. We report the emergence of itinerant ferromagnetic order below 4 kelvin for doping beyond the superconducting dome in thin films of electron-doped La 2– x Ce x CuO 4 (LCCO). The existence of this ferromagnetic order is evidenced by negative, anisotropic, and hysteretic magnetoresistance, hysteretic magnetization, and the polar Kerr effect, all of which are standard signatures of itinerant ferromagnetism in metals. This surprising result suggests that the overdoped cuprates are strongly influenced by electron correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗