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At least 865 records · Page 48
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DOE OSTI2016

Charge carrier localization effects on the quantum efficiency and operating temperature range of InAs{sub x}P{sub 1−x}/InP quantum well detectors

The effect of charge carrier localization resulting in “S-shaped” temperature dependence of the photoluminescence peak energy of InAs{sub x}P{sub 1−x}/InP quantum wells (QWs) is distinctly revealed by the temperature dependent surface photo voltage (SPV) and photoconductivity (PC) processes. It is observed that the escape efficiency of carriers from QWs depends on the localization energy, where the carriers are unable to contribute in SPV/PC signal below a critical temperature. Below the critical temperature, carriers are strongly trapped in the localized states and are therefore unable to escape from the QW. Further, the critical temperature increases with the magnitude of localization energy of carriers. Carrier localization thus plays a pivotal role in defining the operating temperature range of InAs{sub x}P{sub 1−x}/InP QW detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The electron localization as the information content of the conditional pair density

In the present work, the information gained by an electron for “knowing” about the position of another electron with the same spin is calculated using the Kullback-Leibler divergence (D{sub KL}) between the same-spin conditional pair probability density and the marginal probability. D{sub KL} is proposed as an electron localization measurement, based on the observation that regions of the space with high information gain can be associated with strong correlated localized electrons. Taking into consideration the scaling of D{sub KL} with the number of σ-spin electrons of a system (N{sup σ}), the quantity χ = (N{sup σ} − 1) D{sub KL}f{sub cut} is introduced as a general descriptor that allows the quantification of the electron localization in the space. f{sub cut} is defined such that it goes smoothly to zero for negligible densities. χ is computed for a selection of atomic and molecular systems in order to test its capability to determine the region in space where electrons are localized. As a general conclusion, χ is able to explain the electron structure of molecules on the basis of chemical grounds with a high degree of success and to produce a clear differentiation of the localization of electrons that can be traced to the fluctuation in the average number of electrons in these regions.

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

Global and local curvature in density functional theory

Piecewise linearity of the energy with respect to fractional electron removal or addition is a requirement of an electronic structure method that necessitates the presence of a derivative discontinuity at integer electron occupation. Semi-local exchange-correlation (xc) approximations within density functional theory (DFT) fail to reproduce this behavior, giving rise to deviations from linearity with a convex global curvature that is evidence of many-electron, self-interaction error and electron delocalization. Popular functional tuning strategies focus on reproducing piecewise linearity, especially to improve predictions of optical properties. In a divergent approach, Hubbard U-augmented DFT (i.e., DFT+U) treats self-interaction errors by reducing the local curvature of the energy with respect to electron removal or addition from one localized subshell to the surrounding system. Although it has been suggested that DFT+U should simultaneously alleviate global and local curvature in the atomic limit, no detailed study on real systems has been carried out to probe the validity of this statement. In this work, we show when DFT+U should minimize deviations from linearity and demonstrate that a “+U” correction will never worsen the deviation from linearity of the underlying xc approximation. However, we explain varying degrees of efficiency of the approach over 27 octahedral transition metal complexes with respect to transition metal (Sc–Cu) and ligand strength (CO, NH{sub 3}, and H{sub 2}O) and investigate select pathological cases where the delocalization error is invisible to DFT+U within an atomic projection framework. Finally, we demonstrate that the global and local curvatures represent different quantities that show opposing behavior with increasing ligand field strength, and we identify where these two may still coincide.

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

Exact density functional and wave function embedding schemes based on orbital localization

Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

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

Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, we measured the corresponding polymer melt under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where the segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Moreover, the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost

The flat-plane condition is the union of two exact constraints in electronic structure theory: (i) energetic piecewise linearity with fractional electron removal or addition and (ii) invariant energetics with change in electron spin in a half filled orbital. Semi-local density functional theory (DFT) fails to recover the flat plane, exhibiting convex fractional charge errors (FCE) and concave fractional spin errors (FSE) that are related to delocalization and static correlation errors. We previously showed that DFT+U eliminates FCE but now demonstrate that, like other widely employed corrections (i.e., Hartree-Fock exchange), it worsens FSE. To find an alternative strategy, we examine the shape of semi-local DFT deviations from the exact flat plane and we find this shape to be remarkably consistent across ions and molecules. We introduce the judiciously modified DFT (jmDFT) approach, wherein corrections are constructed from few-parameter, low-order functional forms that fit the shape of semi-local DFT errors. Here we select one such physically intuitive form and incorporate it self-consistently to correct semi-local DFT. We demonstrate on model systems that jmDFT represents the first easy-to-implement, no-overhead approach to recovering the flat plane from semi-local DFT.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn–Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method while maintaining high accuracy. Furthermore, the absolutely localized basis allows for high accuracy open-shell wave function methods to be embedded into a closed-shell density functional theory environment. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region in order to achieve the desired accuracy. This extension further broadens the applicability of our absolutely localized Huzinaga level-shift projection operator method to include open-shell species. Here, we apply our method to several representative examples, such as spin splitting energies, catalysis on transition metals, and radical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Energy localization efficiency in 1,3,5-trinitro-2,4,6-triaminobenzene pore collapse mechanisms

Atomistic and continuum scale modeling efforts have shown that the shock-induced collapse of porosity can occur via a wide range of mechanisms dependent on pore morphology, the shockwave pressure, and material properties. The mechanisms that occur under weaker shocks tend to be more efficient at localizing thermal energy but do not result in high, absolute temperatures or spatially large localizations compared to mechanisms found under strong shock conditions. However, the energetic material 1,3,5-trinitro-2,4,6-triaminobenzene (TATB) undergoes a wide range of collapse mechanisms that are not typical of similar materials, leaving the collapse mechanisms and the resultant energy localization from the collapse, i.e., hotspots, relatively uncharacterized. Therefore, we present the pore collapse simulations of cylindrical pores in TATB for a wide range of pore sizes and shock strengths that trigger viscoplastic collapses that occur almost entirely perpendicular to the shock direction for weak shocks and hydrodynamic-like collapses for strong shocks that do not break the strong hydrogen bonds of the TATB basal planes. The resulting hotspot temperature fields from these mechanisms follow trends that differ considerably from other energetic materials; hence, we compare them under normalized temperature values to assess the relative efficiency of each mechanism to localize energy. The local intra-molecular strain energy of the hotspots is also assessed to better understand the physical mechanisms behind the phenomena that lead to a latent potential energy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Electrical, optical, and magnetic properties of amorphous yttrium iron oxide thin films and consequences for non-local resistance measurements

We present magnetic characterization, charge resistivity, and optical photoluminescence measurements on amorphous yttrium iron oxide thin films ( ⁠a-Y–Fe–O), with supporting comparisons to amorphous germanium (⁠ a-Ge) films. We measured magnetic properties with both SQUID magnetometry and polarized neutron reflectometry. These results not only confirm that a-Y–Fe–O is a disordered magnetic material with strong predominantly antiferromagnetic exchange interactions and a high degree of frustration, but also that it is best understood electrically as a disordered semiconductor. As with amorphous germanium, a-Y–Fe–O obeys expectations for variable-range hopping through localized electron states over a wide range of temperature. We also clarify the consequences of charge transport through such a semiconducting medium for non-local voltage measurements intended to probe spin transport in nominally insulating magnetic materials. We further compare non-local resistance measurements made with “quasi-dc” automated current reversal to ac measurements made with a lock-in amplifier. These show that the “quasi-dc” measurement has an effective ac current excitation with frequency up to approximately 22 Hz, and that this effective ac excitation can cause artifacts in these measurements including incorrect sign of the non-local resistance. Here, this comprehensive investigation of non-local resistance measurements in a-Y–Fe–O shows no evidence of spin transport on micrometer length scales, which is contrary to our original work, and in line with more recent investigations by other groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Correlation of plastic events with local structure in jammed packings across spatial dimensions

Significance Mean-field theories, exact in the limit of infinite spatial dimensions, succeed in describing many features of glasses and amorphous solids in low dimensions, leading to considerable effort to understand how behavior evolves with dimension. Until now, all evidence has supported a picture in which “localized physics,” responsible for deviations from mean-field behavior in low dimensions, fades away with rising dimension. Our work shows that rearrangements, in which particles change relative positions leading to fluid-like response, reveal a different picture of dimensional cross-over. We find that rearrangements, which are localized in two- and three-dimensional systems and correlated with local structure, remain just as correlated with local structure up to five dimensions, suggesting that local structure is important even in high dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Accelerating Asymptotically Exact MCMC for Computationally Intensive Models via Local Approximations

We construct a new framework for accelerating Markov chain Monte Carlo in posterior sampling problems where standard methods are limited by the computational cost of the likelihood, or of numerical models embedded therein. Our approach introduces local approximations of these models into the Metropolis–Hastings kernel, borrowing ideas from deterministic approximation theory, optimization, and experimental design. Previous efforts at integrating approximate models into inference typically sacrifice either the sampler’s exactness or efficiency; our work seeks to address these limitations by exploiting useful convergence characteristics of local approximations. We prove the ergodicity of our approximate Markov chain, showing that it samples asymptotically from the exact posterior distribution of interest. We describe variations of the algorithm that employ either local polynomial approximations or local Gaussian process regressors. Our theoretical results reinforce the key observation underlying this article: when the likelihood has some local regularity, the number of model evaluations per Markov chain Monte Carlo (MCMC) step can be greatly reduced without biasing the Monte Carlo average. Numerical experiments demonstrate multiple order-of-magnitude reductions in the number of forward model evaluations used in representative ordinary differential equation (ODE) and partial differential equation (PDE) inference problems, with both synthetic and real data. Supplementary materials for this article are available online.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

GLOBAL SIMULATIONS OF ACCRETION DISKS. I. CONVERGENCE AND COMPARISONS WITH LOCAL MODELS

Grid-based magnetohydrodynamic (MHD) simulations have proven invaluable for the study of astrophysical accretion disks. However, the fact that angular momentum transport in disks is mediated by MHD turbulence (with structure down to very small scales) raises the concern that the properties of the modeled accretion disks are affected by the finite numerical resolution of the simulation. By implementing an orbital advection algorithm into the Athena code in cylindrical geometry, we have performed a set of global (but unstratified) Newtonian disk simulations extending up to resolutions previously unattained. We study the convergence of these models as a function of spatial resolution and initial magnetic field geometry. The usual viscosity parameter ({alpha}) or the ratio of thermal-to-magnetic pressure ({beta}) is found to be a poor diagnostic of convergence, whereas the average tilt angle of the magnetic field in the (r, {phi})-plane is a very good diagnostic of convergence. We suggest that this is related to the saturation of the MHD turbulence via parasitic modes of the magnetorotational instability. Even in the case of zero-net magnetic flux, we conclude that our highest resolution simulations (with 32 zones and 64 zones per vertical scale height) have achieved convergence. Our global simulations reach resolutions comparable to those used in local, shearing-box models of MHD disk turbulence. We find that the saturation predictors derived from local simulations correspond well to the instantaneous correlations between local flux and stress found in our global simulations. However, the conservation of magnetic flux implicit in local models is not realized in our global disks. Thus, the magnetic connectivity of an accretion disk represents physics that is truly global and cannot be captured in any ab initio local model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE M31 VELOCITY VECTOR. II. RADIAL ORBIT TOWARD THE MILKY WAY AND IMPLIED LOCAL GROUP MASS

We determine the velocity vector of M31 with respect to the Milky Way and use this to constrain the mass of the Local Group, based on Hubble Space Telescope proper-motion measurements of three fields presented in Paper I. We construct N-body models for M31 to correct the measurements for the contributions from stellar motions internal to M31. This yields an unbiased estimate for the M31 center-of-mass motion. We also estimate the center-of-mass motion independently, using the kinematics of satellite galaxies of M31 and the Local Group, following previous work but with an expanded satellite sample. All estimates are mutually consistent, and imply a weighted average M31 heliocentric transverse velocity of (v{sub W} , v{sub N} ) = (- 125.2 {+-} 30.8, -73.8 {+-} 28.4) km s{sup -1}. We correct for the reflex motion of the Sun using the most recent insights into the solar motion within the Milky Way, which imply a larger azimuthal velocity than previously believed. This implies a radial velocity of M31 with respect to the Milky Way of V{sub rad,M31} = -109.3 {+-} 4.4 km s{sup -1}, and a tangential velocity of V{sub tan,M31} = 17.0 km s{sup -1}, with a 1{sigma} confidence region of V{sub tan,M31} {<=} 34.3 km s{sup -1}. Hence, the velocity vector of M31 is statistically consistent with a radial (head-on collision) orbit toward the Milky Way. We revise prior estimates for the Local Group timing mass, including corrections for cosmic bias and scatter, and obtain M{sub LG} {identical_to} M{sub MW,vir} + M{sub M31,vir} = (4.93 {+-} 1.63) Multiplication-Sign 10{sup 12} M{sub Sun }. Summing known estimates for the individual masses of M31 and the Milky Way obtained from other dynamical methods yields smaller uncertainties. Bayesian combination of the different estimates demonstrates that the timing argument has too much (cosmic) scatter to help much in reducing uncertainties on the Local Group mass, but its inclusion does tend to increase other estimates by {approx}10%. We derive a final estimate for the Local Group mass from literature and new considerations of M{sub LG} = (3.17 {+-} 0.57) Multiplication-Sign 10{sup 12} M{sub Sun }. The velocity and mass results at 95% confidence imply that M33 is bound to M31, consistent with expectation from observed tidal deformations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

TESTING FOR A LARGE LOCAL VOID BY INVESTIGATING THE NEAR-INFRARED GALAXY LUMINOSITY FUNCTION

Recent cosmological modeling efforts have shown that a local underdensity on scales of a few hundred Mpc (out to z {approx} 0.1) could produce the apparent acceleration of the expansion of the universe observed via Type Ia supernovae. Several studies of galaxy counts in the near-infrared (NIR) have found that the local universe appears underdense by {approx}25%-50% compared with regions a few hundred Mpc distant. Galaxy counts at low redshifts sample primarily L {approx} L* galaxies. Thus, if the local universe is underdense, then the normalization of the NIR galaxy luminosity function (LF) at z > 0.1 should be higher than that measured for z < 0.1. Here we present a highly complete (>90%) spectroscopic sample of 1436 galaxies selected in the H band (1.6 {mu}m) to study the normalization of the NIR LF at 0.1 < z < 0.3 and address the question of whether or not we reside in a large local underdensity. Our survey sample consists of all galaxies brighter than 18th magnitude in the H band drawn from six widely separated fields at high Galactic latitudes, which cover a total of {approx}2 deg{sup 2} on the sky. We find that for the combination of our six fields, the product {phi}*L* at 0.1 < z < 0.3 is {approx}30% higher than that measured at lower redshifts. While our statistical errors in this measurement are on the {approx}10% level, we find the systematics due to cosmic variance may be larger still. We investigate the effects of cosmic variance on our measurement using the COSMOS cone mock catalogs from the Millennium Simulation and recent empirical estimates of cosmic variance. We find that our survey is subject to systematic uncertainties due to cosmic variance at the 15% level (1{sigma}), representing an improvement by a factor of {approx}2 over previous studies in this redshift range. We conclude that observations cannot yet rule out the possibility that the local universe is underdense at z < 0.1. The fields studied in this work have a large amount of publicly available ancillary data and we make available the images and catalogs used here.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

DUST PROPERTIES OF LOCAL DUST-OBSCURED GALAXIES WITH THE SUBMILLIMETER ARRAY

We report Submillimeter Array observations of the 880 μm dust continuum emission for four dust-obscured galaxies (DOGs) in the local universe. Two DOGs are clearly detected with S{sub ν}(880 μm) =10-13 mJy and S/N > 5, but the other two are not detected with 3σ upper limits of S{sub ν}(880 μm) =5-9 mJy. Including an additional two local DOGs with submillimeter data from the literature, we determine the dust masses and temperatures for six local DOGs. The infrared luminosities and dust masses for these DOGs are in the ranges of 1.2-4.9 × 10{sup 11}(L{sub ☉}) and 4-14 × 10{sup 7}(M{sub ☉}), respectively. The dust temperatures derived from a two-component modified blackbody function are 23-26 K and 60-124 K for the cold and warm dust components, respectively. Comparison of local DOGs with other infrared luminous galaxies with submillimeter detections shows that the dust temperatures and masses do not differ significantly among these objects. Thus, as argued previously, local DOGs are not a distinctive population among dusty galaxies, but simply represent the high-end tail of the dust obscuration distribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

REALISTIC MODELING OF LOCAL DYNAMO PROCESSES ON THE SUN

Magnetic fields are usually observed in the quiet Sun as small-scale elements that cover the entire solar surface (the “salt-and-pepper” patterns in line-of-sight magnetograms). By using 3D radiative MHD numerical simulations, we find that these fields result from a local dynamo action in the top layers of the convection zone, where extremely weak “seed” magnetic fields (e.g., from a 10{sup −6} G) can locally grow above the mean equipartition field to a stronger than 2000 G field localized in magnetic structures. Our results reveal that the magnetic flux is predominantly generated in regions of small-scale helical downflows. We find that the local dynamo action takes place mostly in a shallow, about 500 km deep, subsurface layer, from which the generated field is transported into the deeper layers by convective downdrafts. We demonstrate that the observed dominance of vertical magnetic fields at the photosphere and horizontal fields above the photosphere can be explained by small-scale magnetic loops produced by the dynamo. Such small-scale loops play an important role in the structure and dynamics of the solar atmosphere and their detection in observations is critical for understanding the local dynamo action on the Sun.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

LOCAL INTERSTELLAR NEUTRAL HYDROGEN SAMPLED IN SITU BY IBEX

Hydrogen gas is the dominant component of the local interstellar medium. However, owing to ionization and interaction with the heliosphere, direct sampling of neutral hydrogen in the inner heliosphere is more difficult than sampling the local interstellar neutral helium, which penetrates deep into the heliosphere. In this paper, we report on the first detailed analysis of the direct sampling of neutral hydrogen from the local interstellar medium. We confirm that the arrival direction of hydrogen is offset from that of the local helium component. We further report the discovery of a variation of the penetrating hydrogen over the first two years of Interstellar Boundary Explorer observations. Observations are consistent with hydrogen experiencing an effective ratio of outward solar radiation pressure to inward gravitational force greater than unity ({mu} > 1); the temporal change observed in the local interstellar hydrogen flux can be explained with solar variability.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Self-interacting scalar dark matter with local Z{sub 3} symmetry

We construct a self-interacting scalar dark matter (DM) model with local discrete Z{sub 3} symmetry that stabilizes a weak scale scalar dark matter X. The model assumes a hidden sector with a local U(1){sub X} dark gauge symmetry, which is broken spontaneously into Z{sub 3} subgroup by nonzero VEV of dark Higgs field φ{sub X} ((φ{sub X})≠0). Compared with global Z{sub 3} DM models, the local Z{sub 3} model has two new extra fields: a dark gauge field Z{sup '} and a dark Higgs field φ (a remnant of the U(1){sub X} breaking). After imposing various constraints including the upper bounds on the spin-independent direct detection cross section and thermal relic density, we find that the scalar DM with mass less than 125 GeV is allowed in the local Z{sub 3} model, in contrary to the global Z{sub 3} model. This is due to new channels in the DM pair annihilations open into Z{sup '} and φ in the local Z{sub 3} model. Most parts of the newly open DM mass region can be probed by XENON1T and other similar future experiments. Also if φ is light enough (a few MeV ∼<m{sub φ}∼< O(100) MeV), it can generate a right size of DM self-interaction and explain the astrophysical small scale structure anomalies. This would lead to exotic decays of Higgs boson into a pair of dark Higgs bosons, which could be tested at LHC and ILC.

79 ASTRONOMY AND ASTROPHYSICS↗