Quantitative theory of diffraction by cylindrical scroll nanotubes.

PubMed

Khadiev, Azat; Khalitov, Zufar

2018-05-01

A quantitative theory of Fraunhofer diffraction by right- and left-handed multiwalled cylindrical scroll nanotubes is developed on the basis of the kinematical approach. The proposed theory is mainly dedicated to structural studies of individual nanotubes by the selected-area electron diffraction technique. Strong and diffuse reflections of the scroll nanotube were studied and explicit formulas that govern relations between the direct and reciprocal lattice of the scroll nanotube are achieved.

Verification of the Velocity Structure in Mexico Basin Using the H/V Spectral Ratio of Microtremors

NASA Astrophysics Data System (ADS)

Matsushima, S.; Sanchez-Sesma, F. J.; Nagashima, F.; Kawase, H.

2011-12-01

The authors have been proposing a new theory to calculate the Horizontal-to-Vertical (H/V) spectral ratio of microtremors assuming that the wave field is completely diffuse and have attempted to apply the theory to understand the observed microtremor data. It is anticipated that this new theory can be applied to detect the subsurface velocity structure beneath urban area. Precise information about the subsurface velocity structure is essential for predicting strong ground motion accurately, which is necessary to mitigate seismic disaster. Mexico basin, who witnessed severe damage during the 1985 Michoacán Earthquake (Ms 8.1) several hundreds of kilometers away from the source region, is an interesting location in which the reassessment of soil properties is urgent. Because of subsidence, having improved estimates of properties is mandatory. In order to estimate possible changes in the velocity structure in the Mexico basin, we measured microtremors at strong motion observation sites in Mexico City. At those sites, information about the velocity profiles are available. Using the obtained data, we derive observed H/V spectral ratio and compare it with the theoretical H/V spectral ratio to gauge the goodness of our new theory. First we compared the observed H/V spectral ratios for five stations to see the diverse characteristics of this measurement. Then we compared the observed H/V spectral ratios with the theoretical predictions to confirm our theory. We assumed the velocity model of previous surveys at the strong motions observation sites as an initial model. We were able to closely fit both the peak frequency and amplitude of the observed H/V spectral ratio, by the theoretical H/V spectral ratio calculated by our new method. These results show that we have a good initial model. However, the theoretical estimates need some improvement to perfectly fit the observed H/V spectral ratio. This may be an indication that the initial model needs some adjustments. We explore how to improve the velocity model based on the comparison between observations and theory.

Counterion adsorption theory of dilute polyelectrolyte solutions: Apparent molecular weight, second virial coefficient, and intermolecular structure factor

PubMed Central

Muthukumar, M.

2012-01-01

Polyelectrolyte chains are well known to be strongly correlated even in extremely dilute solutions in the absence of additional strong electrolytes. Such correlations result in severe difficulties in interpreting light scattering measurements in the determination of the molecular weight, radius of gyration, and the second virial coefficient of charged macromolecules at lower ionic strengths from added strong electrolytes. By accounting for charge-regularization of the polyelectrolyte by the counterions, we present a theory of the apparent molecular weight, second virial coefficient, and the intermolecular structure factor in dilute polyelectrolyte solutions in terms of concentrations of the polymer and the added strong electrolyte. The counterion adsorption of the polyelectrolyte chains to differing levels at different concentrations of the strong electrolyte can lead to even an order of magnitude discrepancy in the molecular weight inferred from light scattering measurements. Based on counterion-mediated charge regularization, the second virial coefficient of the polyelectrolyte and the interchain structure factor are derived self-consistently. The effect of the interchain correlations, dominating at lower salt concentrations, on the inference of the radius of gyration and on molecular weight is derived. Conditions for the onset of nonmonotonic scattering wave vector dependence of scattered intensity upon lowering the electrolyte concentration and interpretation of the apparent radius of gyration are derived in terms of the counterion adsorption mechanism. PMID:22830728

The Theory for the Mechanism of Chromium Plating: The Theory for the Physical Characteristics of Chromium Plate

DTIC Science & Technology

1947-01-01

first, to produce a cathode film containing highly reducing atomic hydro- gen, and, second , to raise the cathode film pH above that of the solution...those of a face-centered cubic structure with a lattice parameter (a0) of 3.84 A. It was concluded that a second unstable structure of chrom- ium...plates similar to those produced from cathode films of relatively low pH, Second , the sulphate ion is strongly adsorbed by the trivalent chromium

Orbital selective pairing and gap structures of iron-based superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreisel, Andreas; Andersen, Brian M.; Sprau, P. O.

We discuss the in uence on spin-fluctuation pairing theory of orbital selective strong correlation effects in Fe-based superconductors, particularly Fe chalcogenide systems. We propose that a key ingredient for an improved itinerant pairing theory is orbital selectivity, i.e., incorporating the reduced coherence of quasiparticles occupying specific orbital states. This modifies the usual spin-fluctuation via suppression of pair scattering processes involving those less coherent states and results in orbital selective Cooper pairing of electrons in the remaining states. We show that this paradigm yields remarkably good agreement with the experimentally observed anisotropic gap structures in both bulk and monolayer FeSe, asmore » well as LiFeAs, indicating that orbital selective Cooper pairing plays a key role in the more strongly correlated iron-based superconductors.« less

Orbital selective pairing and gap structures of iron-based superconductors

DOE PAGES

Kreisel, Andreas; Andersen, Brian M.; Sprau, P. O.; ...

2017-05-08

We discuss the in uence on spin-fluctuation pairing theory of orbital selective strong correlation effects in Fe-based superconductors, particularly Fe chalcogenide systems. We propose that a key ingredient for an improved itinerant pairing theory is orbital selectivity, i.e., incorporating the reduced coherence of quasiparticles occupying specific orbital states. This modifies the usual spin-fluctuation via suppression of pair scattering processes involving those less coherent states and results in orbital selective Cooper pairing of electrons in the remaining states. We show that this paradigm yields remarkably good agreement with the experimentally observed anisotropic gap structures in both bulk and monolayer FeSe, asmore » well as LiFeAs, indicating that orbital selective Cooper pairing plays a key role in the more strongly correlated iron-based superconductors.« less

Light-propagation management in coupled waveguide arrays: Quantitative experimental and theoretical assessment from band structures to functional patterns

NASA Astrophysics Data System (ADS)

Moison, Jean-Marie; Belabas, Nadia; Levenson, Juan Ariel; Minot, Christophe

2012-09-01

We assess the band structure of arrays of coupled optical waveguides both by ab initio calculations and by experiments, with an excellent quantitative agreement without any adjustable physical parameter. The band structures we obtain can deviate strongly from the expectations of the standard coupled mode theory approximation, but we describe them efficiently by a few parameters within an extended coupled mode theory. We also demonstrate that this description is in turn a firm and simple basis for accurate beam management in functional patterns of coupled waveguides, in full accordance with their design.

Learning about Learning: The Contributions of Ausubel's Assimilation Theory to a Teacher Education Program at the University of Vermont.

ERIC Educational Resources Information Center

Smith, Markley; Stowell, Mary Ellen

An experiment employed cognitive based teaching and learning procedures in an undergraduate educational psychology course. The procedures were strongly influenced by David Ausubel's theory on learning and related skills. Ausubel defines effective learning as a process by which humans understand the structure of knowledge and consciously make…

Theory of asymmetric tunneling in the cuprate superconductors

NASA Astrophysics Data System (ADS)

Anderson, P. W.; Ong, N. P.

2006-01-01

We explain quantitatively, within the Gutzwiller-Resonating Valence Bond theory, the puzzling observation of tunneling conductivity between a metallic point and a cuprate high-Tc superconductor which is markedly asymmetric between positive and negative voltage biases. The asymmetric part does not have a ‘coherence peak’ but does show structure due to the gap. The fit to data is satisfactory within the over-simplifications of the theory; in particular, it explains the marked ‘peak-dip-hump’ structure observed on the hole side and a number of other qualitative observations. This asymmetry is strong evidence for the projective nature of the ground state and hence for ‘t-J’ physics.

Neutral Theory and Rapidly Evolving Viral Pathogens.

PubMed

Frost, Simon D W; Magalis, Brittany Rife; Kosakovsky Pond, Sergei L

2018-06-01

The evolution of viral pathogens is shaped by strong selective forces that are exerted during jumps to new hosts, confrontations with host immune responses and antiviral drugs, and numerous other processes. However, while undeniably strong and frequent, adaptive evolution is largely confined to small parts of information-packed viral genomes, and the majority of observed variation is effectively neutral. The predictions and implications of the neutral theory have proven immensely useful in this context, with applications spanning understanding within-host population structure, tracing the origins and spread of viral pathogens, predicting evolutionary dynamics, and modeling the emergence of drug resistance. We highlight the multiple ways in which the neutral theory has had an impact, which has been accelerated in the age of high-throughput, high-resolution genomics.

Quasiparticle Energy in a Strongly Interacting Homogeneous Bose-Einstein Condensate.

PubMed

Lopes, Raphael; Eigen, Christoph; Barker, Adam; Viebahn, Konrad G H; Robert-de-Saint-Vincent, Martin; Navon, Nir; Hadzibabic, Zoran; Smith, Robert P

2017-05-26

Using two-photon Bragg spectroscopy, we study the energy of particlelike excitations in a strongly interacting homogeneous Bose-Einstein condensate, and observe dramatic deviations from Bogoliubov theory. In particular, at large scattering length a the shift of the excitation resonance from the free-particle energy changes sign from positive to negative. For an excitation with wave number q, this sign change occurs at a≈4/(πq), in agreement with the Feynman energy relation and the static structure factor expressed in terms of the two-body contact. For a≳3/q we also see a breakdown of this theory, and better agreement with calculations based on the Wilson operator product expansion. Neither theory explains our observations across all interaction regimes, inviting further theoretical efforts.

Band connectivity for topological quantum chemistry: Band structures as a graph theory problem

NASA Astrophysics Data System (ADS)

Bradlyn, Barry; Elcoro, L.; Vergniory, M. G.; Cano, Jennifer; Wang, Zhijun; Felser, C.; Aroyo, M. I.; Bernevig, B. Andrei

2018-01-01

The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature (London) 547, 298 (2017), 10.1038/nature23268], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local k .p band structures across the Brillouin zone in terms of graph theory. In this paper, we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases.

Statistical testing of the full-range leadership theory in nursing.

PubMed

Kanste, Outi; Kääriäinen, Maria; Kyngäs, Helvi

2009-12-01

The aim of this study is to test statistically the structure of the full-range leadership theory in nursing. The data were gathered by postal questionnaires from nurses and nurse leaders working in healthcare organizations in Finland. A follow-up study was performed 1 year later. The sample consisted of 601 nurses and nurse leaders, and the follow-up study had 78 respondents. Theory was tested through structural equation modelling, standard regression analysis and two-way anova. Rewarding transformational leadership seems to promote and passive laissez-faire leadership to reduce willingness to exert extra effort, perceptions of leader effectiveness and satisfaction with the leader. Active management-by-exception seems to reduce willingness to exert extra effort and perception of leader effectiveness. Rewarding transformational leadership remained as a strong explanatory factor of all outcome variables measured 1 year later. The data supported the main structure of the full-range leadership theory, lending support to the universal nature of the theory.

Nucleation of graphene layers on magnetic oxides: Co 3O 4(111) and Cr 2O 3(0001) from theory and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beatty, John; Cheng, Tao; Cao, Yuan

We report directly grown strongly adherent graphene on Co 3O 4(111) by carbon molecular beam epitaxy (C MBE) at 850 K and density functional theory (DFT) findings that the first graphene layer is reconstructed to fit the Co 3O 4 surface, while subsequent layers retain normal graphene structure. This adherence to the Co 3O 4 structure results from partial bonding of half the carbons to top oxygens of the substrate. This structure is validated by X-ray photoelectron spectroscopy and low-energy electron diffraction studies, showing layer-by-layer graphene growth with ~0.08 electrons/carbon atom transferred to the oxide from the first graphene layer,more » in agreement with DFT. In contrast, for Cr 2O 3 DFT finds no strong bonding to the surface and C MBE on Cr 2O 3(0001) yields only graphite formation at 700 K, with C desorption above 800 K. As a result, strong graphene-to-oxide charge transfer aids nucleation of graphene on incommensurate oxide substrates and may have implications for spintronics.« less

Nucleation of graphene layers on magnetic oxides: Co 3O 4(111) and Cr 2O 3(0001) from theory and experiment

DOE PAGES

Beatty, John; Cheng, Tao; Cao, Yuan; ...

2016-12-14

We report directly grown strongly adherent graphene on Co 3O 4(111) by carbon molecular beam epitaxy (C MBE) at 850 K and density functional theory (DFT) findings that the first graphene layer is reconstructed to fit the Co 3O 4 surface, while subsequent layers retain normal graphene structure. This adherence to the Co 3O 4 structure results from partial bonding of half the carbons to top oxygens of the substrate. This structure is validated by X-ray photoelectron spectroscopy and low-energy electron diffraction studies, showing layer-by-layer graphene growth with ~0.08 electrons/carbon atom transferred to the oxide from the first graphene layer,more » in agreement with DFT. In contrast, for Cr 2O 3 DFT finds no strong bonding to the surface and C MBE on Cr 2O 3(0001) yields only graphite formation at 700 K, with C desorption above 800 K. As a result, strong graphene-to-oxide charge transfer aids nucleation of graphene on incommensurate oxide substrates and may have implications for spintronics.« less

Density functional theory calculations of continuum lowering in strongly coupled plasmas.

PubMed

Vinko, S M; Ciricosta, O; Wark, J S

2014-03-24

An accurate description of the ionization potential depression of ions in plasmas due to their interaction with the environment is a fundamental problem in plasma physics, playing a key role in determining the ionization balance, charge state distribution, opacity and plasma equation of state. Here we present a method to study the structure and position of the continuum of highly ionized dense plasmas using finite-temperature density functional theory in combination with excited-state projector augmented-wave potentials. The method is applied to aluminium plasmas created by intense X-ray irradiation, and shows excellent agreement with recently obtained experimental results. We find that the continuum lowering for ions in dense plasmas at intermediate temperatures is larger than predicted by standard plasma models and explain this effect through the electronic structure of the valence states in these strong-coupling conditions.

To curve or not to curve? The effect of college science grading policies on implicit theories of intelligence, perceived classroom goal structures, and self-efficacy

NASA Astrophysics Data System (ADS)

Haley, James M.

There is currently a shortage of students graduating with STEM (science, technology, engineering, or mathematics) degrees, particularly women and students of color. Approximately half of students who begin a STEM major eventually switch out. Many switchers cite the competitiveness, grading curves, and weed-out culture of introductory STEM classes as reasons for the switch. Variables known to influence resilience include a student's implicit theory of intelligence and achievement goal orientation. Incremental theory (belief that intelligence is malleable) and mastery goals (pursuit of increased competence) are more adaptive in challenging classroom contexts. This dissertation investigates the role that college science grading policies and messages about the importance of effort play in shaping both implicit theories and achievement goal orientation. College students (N = 425) were randomly assigned to read one of three grading scenarios: (1) a "mastery" scenario, which used criterion-referenced grading, permitted tests to be retaken, and included a strong effort message; (2) a "norm" scenario, which used norm-referenced grading (grading on the curve); or (3) an "effort" scenario, which combined a strong effort message with the norm-referenced policies. The dependent variables included implicit theories of intelligence, perceived classroom goal structure, and self-efficacy. A different sample of students (N = 15) were randomly assigned a scenario to read, asked to verbalize their thoughts, and responded to questions in a semi-structured interview. Results showed that students reading the mastery scenario were more likely to endorse an incremental theory of intelligence, perceived greater mastery goal structure, and had higher self-efficacy. The effort message had no effect on self-efficacy, implicit theory, and most of the goal structure measures. The interviews revealed that it was the retake policy in the mastery scenario and the competitive atmosphere in the norm-referenced scenarios that were likely driving the results. Competitive grading policies appear to be incompatible with mastery goals, cooperative learning, and a belief in the efficacy of effort. Implications for college STEM instruction are discussed.

Electron transport in polycyclic aromatic hydrocarbons/boron nitride hybrid structures: density functional theory combined with the nonequilibrium Green's function.

PubMed

Panahi, S F K S; Namiranian, Afshin; Soleimani, Maryam; Jamaati, Maryam

2018-02-07

We investigate the electronic transport properties of two types of junction based on single polyaromatic hydrocarbons (PAHs) and PAHs embedded in boron nitride (h-BN) nanoribbons, using nonequilibrium Green's functions (NEGF) and density functional theory (DFT). In the PAH junctions, a Fano resonance line shape at the Fermi energy in the transport feature can be clearly seen. In hybrid junctions, structural asymmetries enable interactions between the electronic states, leading to observation of interface-based transport. Our findings reveal that the interface of PAH/h-BN strongly affects the transport properties of the structures.

Universal interaction-driven gap in metallic carbon nanotubes

NASA Astrophysics Data System (ADS)

Senger, Mitchell J.; McCulley, Daniel R.; Lotfizadeh, Neda; Deshpande, Vikram V.; Minot, Ethan D.

2018-02-01

Suspended metallic carbon nanotubes (m-CNTs) exhibit a remarkably large transport gap that can exceed 100 meV. Both experiment and theory suggest that strong electron-electron interactions play a crucial role in generating this electronic structure. To further understand this strongly interacting system, we have performed electronic measurements of suspended m-CNTs with known diameter and chiral angle. Spectrally resolved photocurrent microscopy was used to determine m-CNT structure. The room-temperature electrical characteristics of 18 individually contacted m-CNTs were compared to their respective diameter and chiral angle. At the charge neutrality point, we observe a peak in m-CNT resistance that scales exponentially with inverse diameter. Using a thermally activated transport model, we estimate that the transport gap is (450 meV nm)/D , where D is CNT diameter. We find no correlation between the gap and the CNT chiral angle. Our results add important constraints to theories attempting to describe the electronic structure of m-CNTs.

Dynamical observation and detailed description of catalysts under strong metal–support interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Shuyi; Plessow, Philipp N.; Willis, Joshua J.

2016-06-09

Understanding the structures of catalysts under realistic conditions with atomic precision is crucial to design better materials for challenging transformations. Under reducing conditions, certain reducible supports migrate onto supported metallic particles and create strong metal–support states that drastically change the reactivity of the systems. The details of this process are still unclear and preclude its thorough exploitation. Here, we report an atomic description of a palladium/titania (Pd/TiO 2) system by combining state-of-the-art in situ transmission electron microscopy and density functional theory (DFT) calculations with structurally defined materials, in which we visualize the formation of the overlayers at the atomic scalemore » under atmospheric pressure and high temperature. We show that an amorphous reduced titania layer is formed at low temperatures, and that crystallization of the layer into either mono- or bilayer structures is dictated by the reaction environment and predicted by theory. Moreover, it occurs in combination with a dramatic reshaping of the metallic surface facets.« less

Graph Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sanfilippo, Antonio P.

2005-12-27

Graph theory is a branch of discrete combinatorial mathematics that studies the properties of graphs. The theory was pioneered by the Swiss mathematician Leonhard Euler in the 18th century, commenced its formal development during the second half of the 19th century, and has witnessed substantial growth during the last seventy years, with applications in areas as diverse as engineering, computer science, physics, sociology, chemistry and biology. Graph theory has also had a strong impact in computational linguistics by providing the foundations for the theory of features structures that has emerged as one of the most widely used frameworks for themore » representation of grammar formalisms.« less

Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

NASA Astrophysics Data System (ADS)

Mengarelli, V.; Auvray, L.; Zeghal, M.

2009-03-01

We study the formation and structure of stable electrostatic complexes between oppositely charged polyelectrolytes, a long polymethacrylic acid and a shorter polyethylenimine, at low pH, where the polyacid is weakly charged. We explore the phase diagram as a function of the charge and concentration ratio of the constituents. In agreement with theory, turbidity and ζ potential measurements show two distinct regimes of weak and strong complexation, which appear successively as the pH is increased and are separated by a well-defined limit. Weak complexes observed by neutron scattering and contrast matching have an open, non-compact structure, while strong complexes are condensed.

GEMS (Gravity Electro-Magnetism Strong) SU(5) Theory and The Prediction of Exchange Boson Masses

NASA Astrophysics Data System (ADS)

Brandenburg, John

2012-10-01

The GEMS SU(5) [1] theory includes short range Nuclear Forces in the GEM unification theory [2], where the importance of the square root of the proton-electron mass ratio: σ = 42.8503 was found. The creation of mass by a Higgs field coupling must, by the Equivalence Principle, be viewed in the context of General Relativity. This is done here using Kaluza-Klein theory in a Feynman-Hawkings path integral formalism. GEM theory, quantum concepts of virtual particles, and ZPF (Zero Point Fluctuation) allow understanding of the Strong Force and Weak forces as the extension of electrodynamics in the quantum limit. The Strong and Weak forces are found to be associated with EM models of the electron and proton as finite sized structures respectively. Higher order Mie resonances off the EM ``mass at a distance'' structures associated with the electron, proton and fifth dimension generate the quanta with masses of the pion mπ = 2 me /α 140.0 MeV and Z boson: mZ = 2σ mp = 80.4 GeV. The ηc meson mη = 2980 GeV is identified with the 5^th dimension compactification force mediated by the Radion field. Another particle associated with this mass inducing field is the ``Radion'' or Higgs scattering quanta off the fifth dimension with a mass σmη 128.6 GeV which is the Higgs Boson. A GEMS SU(5) Georgi-Glashow model, is proposed, where the unification energy is now the Planck energy.[0pt] [1] Brandenburg, J.E. (2012)., STAIF II Conference Albuquerque NM[0pt] [2] Brandenburg, J.E. (2007). IEEE Transactions On Plasma Science, Vol. 35, No. 4., p845.

Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory

NASA Astrophysics Data System (ADS)

Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

2018-04-01

The optical properties and condensation degree (structure) of polymeric g-C3N4 depend strongly on the process temperature. For polymeric g-C3N4, its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C3N4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C3N4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C3N4. The edge shape also has a distinct effect on the electronic structure of the crystallized g-C3N4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C3N4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C3N4 nanoribbon and the relationship between the structure and properties of g-C3N4.

Exploring the formation and electronic structure properties of the g-C3N4 nanoribbon with density functional theory.

PubMed

Wu, Hong-Zhang; Zhong, Qing-Hua; Bandaru, Sateesh; Liu, Jin; Lau, Woon Ming; Li, Li-Li; Wang, Zhenling

2018-04-18

The optical properties and condensation degree (structure) of polymeric g-C 3 N 4 depend strongly on the process temperature. For polymeric g-C 3 N 4 , its structure and condensation degree depend on the structure of molecular strand(s). Here, the formation and electronic structure properties of the g-C 3 N 4 nanoribbon are investigated by studying the polymerization and crystallinity of molecular strand(s) employing first-principle density functional theory. The calculations show that the width of the molecular strand has a significant effect on the electronic structure of polymerized and crystallized g-C 3 N 4 nanoribbons, a conclusion which would be indirect evidence that the electronic structure depends on the structure of g-C 3 N 4 . The edge shape also has a distinct effect on the electronic structure of the crystallized g-C 3 N 4 nanoribbon. Furthermore, the conductive band minimum and valence band maximum of the polymeric g-C 3 N 4 nanoribbon show a strong localization, which is in good agreement with the quasi-monomer characters. In addition, molecular strands prefer to grow along the planar direction on graphene. These results provide new insight on the properties of the g-C 3 N 4 nanoribbon and the relationship between the structure and properties of g-C 3 N 4 .

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.

PubMed

Ghosh, Soumen; Cramer, Christopher J; Truhlar, Donald G; Gagliardi, Laura

2017-04-01

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e. , systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. We recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functional theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet-triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet-triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.

Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride

NASA Astrophysics Data System (ADS)

Thomas, Siby; Ajith, K. M.; Chandra, Sharat; Valsakumar, M. C.

2015-08-01

Structural and thermodynamical properties of monolayer pristine and defective boron nitride sheets (h-BN) have been investigated in a wide temperature range by carrying out atomistic simulations using a tuned Tersoff-type inter-atomic empirical potential. The temperature dependence of lattice parameter, radial distribution function, specific heat at constant volume, linear thermal expansion coefficient and the height correlation function of the thermally excited ripples on pristine as well as defective h-BN sheet have been investigated. Specific heat shows considerable increase beyond the Dulong-Petit limit at high temperatures, which is interpreted as a signature of strong anharmonicity present in h-BN. Analysis of the height fluctuations, < {{h}2}> , shows that the bending rigidity and variance of height fluctuations are strongly temperature dependent and this is explained using the continuum theory of membranes. A detailed study of the height-height correlation function shows deviation from the prediction of harmonic theory of membranes as a consequence of the strong anharmonicity in h-BN. It is also seen that the variance of the height fluctuations increases with defect concentration.

Time-dependent behavior in a transport-barrier model for the quasi-single helcity state

NASA Astrophysics Data System (ADS)

Terry, P. W.; Whelan, G. G.

2014-09-01

Time-dependent behavior that follows from a recent theory of the quasi-single-helicity (QSH) state of the reversed field pinch is considered. The theory (Kim and Terry 2012 Phys. Plasmas 19 122304) treats QSH as a core fluctuation structure tied to a tearing mode of the same helicity, and shows that strong magnetic and velocity shears in the structure suppress the nonlinear interaction with other fluctuations. By summing the multiple helicity fluctuation energies over wavenumber, we reduce the theory to a predator-prey model. The suppression of the nonlinear interaction is governed by the single helicity energy, which, for fixed radial structure, controls the magnetic and velocity shearing rates. It is also controlled by plasma current which, in the theory, sets the shearing threshold for suppression. The model shows a limit cycle oscillation in which the system toggles between QSH and multiple helicity states, with the single helicity phase becoming increasingly long-lived relative to the multiple helicity phase as plasma current increases.

New observations, new theoretical results and controversies regarding PC 3-5 waves

NASA Astrophysics Data System (ADS)

Takahashi, K.

Observations and theories of medium- to long-period (Pc 3-5) magnetic pulsations excited by magnetospheric particles are described. Satellite observations indicate that most pulsations can be classified into two groups according to their magnetic field polarization. One group has a transverse magnetic perturbation and the other strongly compressional perturbation. Despite this difference in polarization they share common characteristics, including large azimuthal wave number, westward propagation, and antisymmetric field-aligned structure. Recent theories describe these observations in a unified framework. It has been pointed out that trapped energetic ions play an important role in determining the instability threshold and the mode structure of the pulsations. Observations and theories of energetic particle response to the excited pulsations are also described.

Water Dynamics in the Hydration Shells of Biomolecules

PubMed Central

2017-01-01

The structure and function of biomolecules are strongly influenced by their hydration shells. Structural fluctuations and molecular excitations of hydrating water molecules cover a broad range in space and time, from individual water molecules to larger pools and from femtosecond to microsecond time scales. Recent progress in theory and molecular dynamics simulations as well as in ultrafast vibrational spectroscopy has led to new and detailed insight into fluctuations of water structure, elementary water motions, electric fields at hydrated biointerfaces, and processes of vibrational relaxation and energy dissipation. Here, we review recent advances in both theory and experiment, focusing on hydrated DNA, proteins, and phospholipids, and compare dynamics in the hydration shells to bulk water. PMID:28248491

Ultra-sensitive pressure dependence of bandgap of rutile-GeO2 revealed by many body perturbation theory.

PubMed

Samanta, Atanu; Jain, Manish; Singh, Abhishek K

2015-08-14

The reported values of bandgap of rutile GeO2 calculated by the standard density functional theory within local-density approximation (LDA)/generalized gradient approximation (GGA) show a wide variation (∼2 eV), whose origin remains unresolved. Here, we investigate the reasons for this variation by studying the electronic structure of rutile-GeO2 using many-body perturbation theory within the GW framework. The bandgap as well as valence bandwidth at Γ-point of rutile phase shows a strong dependence on volume change, which is independent of bandgap underestimation problem of LDA/GGA. This strong dependence originates from a change in hybridization among O-p and Ge-(s and p) orbitals. Furthermore, the parabolic nature of first conduction band along X-Γ-M direction changes towards a linear dispersion with volume expansion.

Aircraft Interior Noise Control Using Distributed Piezoelectric Actuators

NASA Technical Reports Server (NTRS)

Sun, Jian Q.

1996-01-01

Developing a control system that can reduce the noise and structural vibration at the same time is an important task. This talk presents one possible technical approach for accomplishing this task. The target application of the research is for aircraft interior noise control. The emphasis of the present approach is not on control strategies, but rather on the design of actuators for the control system. In the talk, a theory of distributed piezoelectric actuators is introduced. A uniform cylindrical shell is taken as a simplified model of fuselage structures to illustrate the effectiveness of the design theory. The actuators developed are such that they can reduce the tonal structural vibration and interior noise in a wide range of frequencies. Extensive computer simulations have been done to study various aspects of the design theory. Experiments have also been conducted and the test results strongly support the theoretical development.

Strong-pinning regimes by spherical inclusions in anisotropic type-II superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Willa, R.; Koshelev, A. E.; Sadovskyy, I. A.

2017-11-27

The current-carrying capacity of type-II superconductors is decisively determined by how well material defect structures can immobilize vortex lines. In order to gain deeper insights into intrinsic pinning mechanisms, we have explored the case of vortex trapping by randomly distributed spherical inclusions using large-scale simulations of the time-dependent Ginzburg-Landau equations. We find that for a small density of particles having diameters of two coherence lengths, the vortex lattice preserves its structure and the critical current jc decays with the magnetic field following a power-law B-a with a ~ 0:66, which is consistent with predictions of strong pinning theory. For highermore » density of particles and/or larger inclusions, the lattice becomes progressively more disordered and the exponent smoothly decreases down to a ~ 0:3. At high magnetic fields, all inclusions capture a vortex and the critical current decays faster than B-1 as would be expected by theory. In the case of larger inclusions with diameter of four coherence length, the magnetic-field dependence of the critical current is strongly affected by the ability of inclusions to capture multiple vortex lines. We found that at small densities, the fraction of inclusions trapping two vortex lines rapidly grows within narrow field range leading to a shallow peak in jc(B)-dependence within this range. With increasing inclusion density, this peak transforms into a plateau, which then smooths out. Using the insights gained from simulations, we determine the limits of applicability of strong pinning theory and provide different routes to describe vortex pinning beyond those bounds.« less

Strong-pinning regimes by spherical inclusions in anisotropic type-II superconductors

NASA Astrophysics Data System (ADS)

Willa, R.; Koshelev, A. E.; Sadovskyy, I. A.; Glatz, A.

2018-01-01

The current-carrying capacity of type-II superconductors is decisively determined by how well material defect structures can immobilize vortex lines. In order to gain deeper insights into the fundamental pinning mechanisms, we have explored the case of vortex trapping by randomly distributed spherical inclusions using large-scale simulations of the time-dependent Ginzburg-Landau equations. We find that for a small density of particles having diameters of two coherence lengths, the vortex lattice preserves its structure and the critical current j c decays with the magnetic field following a power-law {B}-α with α ≈ 0.66, which is consistent with predictions of strong-pinning theory. For a higher density of particles and/or larger inclusions, the lattice becomes progressively more disordered and the exponent smoothly decreases down to α ≈ 0.3. At high magnetic fields, all inclusions capture a vortex and the critical current decays faster than {B}-1 as would be expected by theory. In the case of larger inclusions with a diameter of four coherence lengths, the magnetic-field dependence of the critical current is strongly affected by the ability of inclusions to capture multiple vortex lines. We found that at small densities, the fraction of inclusions trapping two vortex lines rapidly grows within narrow field range leading to a peak in j c(B)-dependence within this range. With increasing inclusion density, this peak transforms into a plateau, which then smooths out. Using the insights gained from simulations, we determine the limits of applicability of strong-pinning theory and provide different routes to describe vortex pinning beyond those bounds.

INCORPORATING ROUTINE ACTIVITIES, ACTIVITY SPACES, AND SITUATIONAL DEFINITIONS INTO THE SOCIAL SCHEMATIC THEORY OF CRIME.

PubMed

Simons, Ronald L; Burt, Callie H; Barr, Ashley B; Lei, Man-Kit; Stewart, Eric

2014-11-01

Simons and Burt's (2011) social schematic theory (SST) of crime posits that adverse social factors are associated with offending because they promote a set of social schemas (i.e., a criminogenic knowledge structure) that elevates the probability of situational definitions favorable to crime. This study extends the SST model by incorporating the role of contexts for action. Furthermore, the study advances tests of the SST by incorporating a measure of criminogenic situational definitions to assess whether such definitions mediate the effects of schemas and contexts on crime. Structural equation models using 10 years of panel data from 582 African American youth provided strong support for the expanded theory. The results suggest that childhood and adolescent social adversity fosters a criminogenic knowledge structure as well as selection into criminogenic activity spaces and risky activities, all of which increase the likelihood of offending largely through situational definitions. Additionally, evidence shows that the criminogenic knowledge structure interacts with settings to amplify the likelihood of situational definitions favorable to crime.

Robust Stabilization Control Based on Guardian Maps Theory for a Longitudinal Model of Hypersonic Vehicle

PubMed Central

Liu, Mengying; Sun, Peihua

2014-01-01

A typical model of hypersonic vehicle has the complicated dynamics such as the unstable states, the nonminimum phases, and the strong coupling input-output relations. As a result, designing a robust stabilization controller is essential to implement the anticipated tasks. This paper presents a robust stabilization controller based on the guardian maps theory for hypersonic vehicle. First, the guardian maps theories are provided to explain the constraint relations between the open subsets of complex plane and the eigenvalues of the state matrix of closed-loop control system. Then, a general control structure in relation to the guardian maps theories is proposed to achieve the respected design demands. Furthermore, the robust stabilization control law depending on the given general control structure is designed for the longitudinal model of hypersonic vehicle. Finally, a simulation example is provided to verify the effectiveness of the proposed methods. PMID:24795535

Robust stabilization control based on guardian maps theory for a longitudinal model of hypersonic vehicle.

PubMed

Liu, Yanbin; Liu, Mengying; Sun, Peihua

2014-01-01

A typical model of hypersonic vehicle has the complicated dynamics such as the unstable states, the nonminimum phases, and the strong coupling input-output relations. As a result, designing a robust stabilization controller is essential to implement the anticipated tasks. This paper presents a robust stabilization controller based on the guardian maps theory for hypersonic vehicle. First, the guardian maps theories are provided to explain the constraint relations between the open subsets of complex plane and the eigenvalues of the state matrix of closed-loop control system. Then, a general control structure in relation to the guardian maps theories is proposed to achieve the respected design demands. Furthermore, the robust stabilization control law depending on the given general control structure is designed for the longitudinal model of hypersonic vehicle. Finally, a simulation example is provided to verify the effectiveness of the proposed methods.

Electronic structure and electron-phonon coupling in TiH$$_2$$

DOE PAGES

Shanavas, Kavungal Veedu; Lindsay, Lucas R.; Parker, David S.

2016-06-15

Calculations using first principles methods and strong coupling theory are carried out to understand the electronic structure and superconductivity in cubic and tetragonal TiHmore » $$_2$$. A large electronic density of states at the Fermi level in the cubic phase arises from Ti-$$t_{2g}$$ states and leads to a structural instability against tetragonal distortion at low temperatures. However, constraining the in-plane lattice constants diminishes the energy gain associated with the tetragonal distortion, allowing the cubic phase to be stable at low temperatures. Furthermore, calculated phonon dispersions show decoupled acoustic and optic modes arising from Ti and H vibrations, respectively and frequencies of optic modes to be rather high. The cubic phase has a large electron-phonon coupling parameter $$\\lambda$$ and critical temperature of several K. Contribution of the hydrogen sublattice to $$\\lambda$$ is found to be small in this material, which we understand from strong coupling theory to be due to the small H-$s$ DOS at the Fermi level and high energy of hydrogen modes at the tetrahedral sites.« less

Strong spin-orbit effects in transition metal oxides with tetrahedral coordination

NASA Astrophysics Data System (ADS)

Forte, Filomena; Guerra, Delia; Autieri, Carmine; Romano, Alfonso; Noce, Canio; Avella, Adolfo

2018-05-01

To prove that spin-orbit coupling can play a relevant role in determining the magnetic structure of transition metal oxides with tetrahedral coordination, we investigate the d1 Mott insulator KOsO4, combining density functional theory calculations and the exact diagonalization approach. We find that the interplay between crystal field, strong spin-orbit coupling, electronic correlations and structural distortions brings the system towards an antiferromagnetic phase, characterized by a non-vanishing orbital angular momentum and anisotropy among the in-plane and the out-of-plane antiferromagnetic correlations. We also show that, due to the peculiar interplay between spin-orbit coupling, Hund's coupling and hopping connectivity the system is on the verge of developing short range ferromagnetic correlations marked by strong directionality.

Graviton 1-loop partition function for 3-dimensional massive gravity

NASA Astrophysics Data System (ADS)

Gaberdiel, Matthias R.; Grumiller, Daniel; Vassilevich, Dmitri

2010-11-01

Thegraviton1-loop partition function in Euclidean topologically massivegravity (TMG) is calculated using heat kernel techniques. The partition function does not factorize holomorphically, and at the chiral point it has the structure expected from a logarithmic conformal field theory. This gives strong evidence for the proposal that the dual conformal field theory to TMG at the chiral point is indeed logarithmic. We also generalize our results to new massive gravity.

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2016-05-28

We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller–Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (Δ{sub ST}) of the naphthyne isomers strongly depend onmore » the equilibrium structures. For a consistent set of geometries, the Δ{sub ST} values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.« less

Strong CP and SUZ2

NASA Astrophysics Data System (ADS)

Albaid, Abdelhamid; Dine, Michael; Draper, Patrick

2015-12-01

Solutions to the strong CP problem typically introduce new scales associated with the spontaneous breaking of symmetries. Absent any anthropic argument for small overline{θ} , these scales require stabilization against ultraviolet corrections. Supersymmetry offers a tempting stabilization mechanism, since it can solve the "big" electroweak hierarchy problem at the same time. One family of solutions to strong CP, including generalized parity models, heavy axion models, and heavy η' models, introduces {Z}_2 copies of (part of) the Standard Model and an associated scale of {Z}_2 -breaking. We review why, without additional structure such as supersymmetry, the {Z}_2 -breaking scale is unacceptably tuned. We then study "SUZ2" models, supersymmetric theories with {Z}_2 copies of the MSSM. We find that the addition of SUSY typically destroys the {Z}_2 protection of overline{θ}=0 , even at tree level, once SUSY and {Z}_2 are broken. In theories like supersymmetric completions of the twin Higgs, where {Z}_2 addresses the little hierarchy problem but not strong CP, two axions can be used to relax overline{θ}.

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wahlen-Strothman, J. M.; Henderson, T. H.; Hermes, M. R.

Coupled cluster and symmetry projected Hartree-Fock are two central paradigms in electronic structure theory. However, they are very different. Single reference coupled cluster is highly successful for treating weakly correlated systems, but fails under strong correlation unless one sacrifices good quantum numbers and works with broken-symmetry wave functions, which is unphysical for finite systems. Symmetry projection is effective for the treatment of strong correlation at the mean-field level through multireference non-orthogonal configuration interaction wavefunctions, but unlike coupled cluster, it is neither size extensive nor ideal for treating dynamic correlation. We here examine different scenarios for merging these two dissimilar theories.more » We carry out this exercise over the integrable Lipkin model Hamiltonian, which despite its simplicity, encompasses non-trivial physics for degenerate systems and can be solved via diagonalization for a very large number of particles. We show how symmetry projection and coupled cluster doubles individually fail in different correlation limits, whereas models that merge these two theories are highly successful over the entire phase diagram. Despite the simplicity of the Lipkin Hamiltonian, the lessons learned in this work will be useful for building an ab initio symmetry projected coupled cluster theory that we expect to be accurate in the weakly and strongly correlated limits, as well as the recoupling regime.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Ultra-sensitive pressure dependence of bandgap of rutile-GeO{sub 2} revealed by many body perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samanta, Atanu; Singh, Abhishek K.; Jain, Manish

2015-08-14

The reported values of bandgap of rutile GeO{sub 2} calculated by the standard density functional theory within local-density approximation (LDA)/generalized gradient approximation (GGA) show a wide variation (∼2 eV), whose origin remains unresolved. Here, we investigate the reasons for this variation by studying the electronic structure of rutile-GeO{sub 2} using many-body perturbation theory within the GW framework. The bandgap as well as valence bandwidth at Γ-point of rutile phase shows a strong dependence on volume change, which is independent of bandgap underestimation problem of LDA/GGA. This strong dependence originates from a change in hybridization among O-p and Ge-(s and p)more » orbitals. Furthermore, the parabolic nature of first conduction band along X-Γ-M direction changes towards a linear dispersion with volume expansion.« less

Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor

NASA Astrophysics Data System (ADS)

Astani, Elahe K.; Hadipour, Nasser L.; Chen, Chun-Jung

2017-03-01

Characterization of the dimer interactions at the dimeric interface of the crystal structure of rice α-amylase/subtilisin inhibitor (RASI) were performed using the quantum theory of atoms in molecules (QTAIM) and natural bonding orbital (NBO) analyses at the density-functional theory (DFT) level. The results revealed that Gly27 and Arg151 of chain A are the main residues involved in hydrogen bonds, dipole-dipole, and charge-dipole interactions with Gly64, Ala66, Ala67 and Arg81 of chain B at the dimeric interface. Calcium ion of chain A plays the significant role in the stability of the dimeric structure through a strong charge-charge interaction with Ala66.

A comparative density functional theory study of electronic structure and optical properties of γ-aminobutyric acid and its cocrystals with oxalic and benzoic acid

NASA Astrophysics Data System (ADS)

da Silva Filho, J. G.; Freire, V. N.; Caetano, E. W. S.; Ladeira, L. O.; Fulco, U. L.; Albuquerque, E. L.

2013-11-01

In this letter, we study the electronic structure and optical properties of the active medicinal component γ-aminobutyric acid (GABA) and its cocrystals with oxalic (OXA) and benzoic (BZA) acid by means of the density functional theory formalism. It is shown that the cocrystallization strongly weakens the zwitterionic character of the GABA molecule leading to striking differences among the electronic band structures and optical absorption spectra of the GABA crystal and GABA:OXA, GABA:BZA cocrystals, originating from distinct sets of hydrogen bonds. Calculated band widths and Δ-sol band gap estimates indicate that both GABA and GABA:OXA, GABA:BZA cocrystals are indirect gap insulators.

Radial Distribution Functions of Strongly Coupled Two-Temperature Plasmas

NASA Astrophysics Data System (ADS)

Shaffer, Nathaniel R.; Tiwari, Sanat Kumar; Baalrud, Scott D.

2017-10-01

We present tests of three theoretical models for the radial distribution functions (RDFs) in two-temperature strongly coupled plasmas. RDFs are useful in extending plasma thermodynamics and kinetic theory to strong coupling, but they are usually known only for thermal equilibrium or for approximate one-component model plasmas. Accurate two-component modeling is necessary to understand the impact of strong coupling on inter-species transport, e.g., ambipolar diffusion and electron-ion temperature relaxation. We demonstrate that the Seuferling-Vogel-Toeppfer (SVT) extension of the hypernetted chain equations not only gives accurate RDFs (as compared with classical molecular dynamics simulations), but also has a simple connection with the Yukawa OCP model. This connection gives a practical means to recover the structure of the electron background from knowledge of the ion-ion RDF alone. Using the model RDFs in Effective Potential Theory, we report the first predictions of inter-species transport coefficients of strongly coupled plasmas far from equilibrium. This work is supported by NSF Grant No. PHY-1453736, AFSOR Award No. FA9550-16-1-0221, and used XSEDE computational resources.

Impact of proton transfer phenomena on the electronic structure of model Schiff bases: an AIM/NBO/ELF study.

PubMed

Panek, Jarosław J; Filarowski, Aleksander; Jezierska-Mazzarello, Aneta

2013-10-21

Understanding of the electronic structure evolution due to a proton dynamics is a key issue in biochemistry and material science. This paper reports on density functional theory calculations of Schiff bases containing short, strong intramolecular hydrogen bonds where the bridged proton is located: (i) at the donor site, (ii) strongly delocalized, and (iii) at the acceptor site. The mobility of the bridged proton and its influence on the molecular structure and properties of the chosen Schiff base derivatives have been investigated on the basis of Atoms in Molecules, Natural Bond Orbitals, and Electron Localization Function theories. It has been observed that the extent of the bridged proton delocalization is strongly modified by the steric and inductive effects present in the studied compounds introduced by various substituents. It has been shown that: (i) potential energy profiles for the proton motion are extremely dependent on the substitution of the aromatic ring, (ii) the topology of the free electron pairs present at the donor∕acceptor site, as well as their electron populations, are affected qualitatively by the bridged proton position, (iii) the distortion of the molecular structure due to the bridged proton dynamics includes the atomic charge fluctuations, which are in some cases non-monotonic, and (iv) topology of the ELF recognizes events of proton detachment from the donor and attachment to the acceptor. The quantitative and qualitative results shed light onto molecular consequences of the proton transfer phenomena.

Extremely strong self-assembly of a bimetallic salen complex visualized at the single-molecule level.

PubMed

Salassa, Giovanni; Coenen, Michiel J J; Wezenberg, Sander J; Hendriksen, Bas L M; Speller, Sylvia; Elemans, Johannes A A W; Kleij, Arjan W

2012-04-25

A bis-Zn(salphen) structure shows extremely strong self-assembly both in solution as well as at the solid-liquid interface as evidenced by scanning tunneling microscopy, competitive UV-vis and fluorescence titrations, dynamic light scattering, and transmission electron microscopy. Density functional theory analysis on the Zn(2) complex rationalizes the very high stability of the self-assembled structures provoked by unusual oligomeric (Zn-O)(n) coordination motifs within the assembly. This coordination mode is strikingly different when compared with mononuclear Zn(salphen) analogues that form dimeric structures having a typical Zn(2)O(2) central unit. The high stability of the multinuclear structure therefore holds great promise for the development of stable self-assembled monolayers with potential for new opto-electronic materials.

Describing a Strongly Correlated Model System with Density Functional Theory.

PubMed

Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

2017-07-06

The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory

NASA Astrophysics Data System (ADS)

Gomez, John A.; Henderson, Thomas M.; Scuseria, Gustavo E.

2017-11-01

In electronic structure theory, restricted single-reference coupled cluster (CC) captures weak correlation but fails catastrophically under strong correlation. Spin-projected unrestricted Hartree-Fock (SUHF), on the other hand, misses weak correlation but captures a large portion of strong correlation. The theoretical description of many important processes, e.g. molecular dissociation, requires a method capable of accurately capturing both weak and strong correlation simultaneously, and would likely benefit from a combined CC-SUHF approach. Based on what we have recently learned about SUHF written as particle-hole excitations out of a symmetry-adapted reference determinant, we here propose a heuristic CC doubles model to attenuate the dominant spin collective channel of the quadratic terms in the CC equations. Proof of principle results presented here are encouraging and point to several paths forward for improving the method further.

D term and the structure of pointlike and composed spin-0 particles

NASA Astrophysics Data System (ADS)

Hudson, Jonathan; Schweitzer, Peter

2017-12-01

This work deals with form factors of the energy-momentum tensor (EMT) of spin-0 particles and the unknown particle property D term related to the EMT, and it is divided into three parts. The first part explores free, weakly and strongly interacting theories to study EMT form factors with the following findings. (i) The free Klein-Gordon theory predicts for the D term D =-1 . (ii) Even infinitesimally small interactions can drastically impact D . (iii) In strongly interacting theories one can encounter large negative D though notable exceptions exist, which include Goldstone bosons of chiral symmetry breaking. (iv) Contrary to common belief one cannot arbitrarily add "total derivatives" to the EMT. Rather the EMT must be defined in an unambiguous way. The second part deals with the interpretation of the information content of EMT form factors in terms of 3D densities with the following results. (i) The 3D-density formalism is internally consistent. (ii) The description is subject to relativistic corrections but those are acceptably small in phenomenologically relevant situations including nucleons and nuclei. (iii) The free-field result D =-1 persists when a spin-0 boson is not pointlike but "heuristically given some internal structure." The third part investigates the question of whether such "giving of an extended structure" can be implemented dynamically, and it has the following insights. (i) We construct a consistent microscopic theory which, in a certain parametric limit, interpolates between extended and pointlike solutions. (ii) This theory is exactly solvable which is rare in 3 +1 dimensions, admits nontopological solitons of Q -ball type, and has a Gaussian field amplitude. (iii) The interaction of this theory belongs to a class of logarithmic potentials which were discussed in the literature, albeit in different contexts including beyond-standard-model phenomenology, cosmology, and Higgs physics.

Correlation, evaluation, and extension of linearized theories for tire motion and wheel shimmy

NASA Technical Reports Server (NTRS)

Smiley, Robert F

1957-01-01

An evaluation is made of the existing theories of a linearized tire motion and wheel shimmy. It is demonstrated that most of the previously published theories represent varying degrees of approximation to a summary theory developed in this report which is a minor modification of the basic theory of Von Schlippe and Dietrich. In most cases where strong differences exist between the previously published theories and summary theory, the previously published theories are shown to possess certain deficiencies. A series of systematic approximations to the summary theory is developed for the treatment of problems too simple to merit the use of the complete summary theory, and procedures are discussed for applying the summary theory and its systematic approximations to the shimmy of more complex landing-gear structures than have previously been considered. Comparisons of the existing experimental data with the predictions of the summary theory and the systematic approximations provide a fair substantiation of the more detailed approximate theories.

Equilibria of perceptrons for simple contingency problems.

PubMed

Dawson, Michael R W; Dupuis, Brian

2012-08-01

The contingency between cues and outcomes is fundamentally important to theories of causal reasoning and to theories of associative learning. Researchers have computed the equilibria of Rescorla-Wagner models for a variety of contingency problems, and have used these equilibria to identify situations in which the Rescorla-Wagner model is consistent, or inconsistent, with normative models of contingency. Mathematical analyses that directly compare artificial neural networks to contingency theory have not been performed, because of the assumed equivalence between the Rescorla-Wagner learning rule and the delta rule training of artificial neural networks. However, recent results indicate that this equivalence is not as straightforward as typically assumed, suggesting a strong need for mathematical accounts of how networks deal with contingency problems. One such analysis is presented here, where it is proven that the structure of the equilibrium for a simple network trained on a basic contingency problem is quite different from the structure of the equilibrium for a Rescorla-Wagner model faced with the same problem. However, these structural differences lead to functionally equivalent behavior. The implications of this result for the relationships between associative learning, contingency theory, and connectionism are discussed.

A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water

NASA Astrophysics Data System (ADS)

Marshall, Bennett D.

2017-05-01

It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Equations of state developed from statistical mechanics typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects. In this paper, we extend a second order thermodynamic perturbation theory to correct for hydrogen bond cooperativity in 4 site water. We demonstrate that the theory predicts hydrogen bonding structure consistent spectroscopy, neutron diffraction, and molecular simulation data. Finally, we implement the approach into a general equation of state for water.

Electronic structure of gadolinium complexes in ZnO in the GW approximation

NASA Astrophysics Data System (ADS)

Rosa, A. L.; Frauenheim, Th.

2018-04-01

The role of intrinsic defects has been investigated to determine binding energies and the electronic structure of Gd complexes in ZnO. We use density-functional theory and the GW method to show that the presence of vacancies and interstitials affect the electronic structure of Gd doped ZnO. However, the strong localization of the Gd-f and d states suggest that carrier mediated ferromagnetism in this material may be difficult to achieve.

Quantitative structure-activity relationship analysis of substituted arylazo pyridone dyes in photocatalytic system: Experimental and theoretical study.

PubMed

Dostanić, J; Lončarević, D; Zlatar, M; Vlahović, F; Jovanović, D M

2016-10-05

A series of arylazo pyridone dyes was synthesized by changing the type of the substituent group in the diazo moiety, ranging from strong electron-donating to strong electron-withdrawing groups. The structural and electronic properties of the investigated dyes was calculated at the M062X/6-31+G(d,p) level of theory. The observed good linear correlations between atomic charges and Hammett σp constants provided a basis to discuss the transmission of electronic substituent effects through a dye framework. The reactivity of synthesized dyes was tested through their decolorization efficiency in TiO2 photocatalytic system (Degussa P-25). Quantitative structure-activity relationship analysis revealed a strong correlation between reactivity of investigated dyes and Hammett substituent constants. The reaction was facilitated by electron-withdrawing groups, and retarded by electron-donating ones. Quantum mechanical calculations was used in order to describe the mechanism of the photocatalytic oxidation reactions of investigated dyes and interpret their reactivities within the framework of the Density Functional Theory (DFT). According to DFT based reactivity descriptors, i.e. Fukui functions and local softness, the active site moves from azo nitrogen atom linked to benzene ring to pyridone carbon atom linked to azo bond, going from dyes with electron-donating groups to dyes with electron-withdrawing groups. Copyright © 2016 Elsevier B.V. All rights reserved.

Structural analysis of the antimalarial drug halofantrine by means of Raman spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Frosch, Torsten; Popp, Jürgen

2010-07-01

The structure of the antimalarial drug halofantrine is analyzed by means of density functional theory (DFT) calculations, IR, and Raman spectroscopy. Strong, selective enhancements of the Raman bands of halofantrine at 1621 and 1590 cm-1 are discovered by means of UV resonance Raman spectroscopy with excitation wavelength λexc=244 nm. These signal enhancements can be exploited for a localization of small concentrations of halofantrine in a biological environment. The Raman spectrum of halofantrine is calculated by means of DFT calculations [B3LYP/6-311+G(d,p)]. The calculation is very useful for a thorough mode assignment of the Raman bands of halofantrine. The strong bands at 1621 and 1590 cm-1 in the UV Raman spectrum are assigned to combined C=C stretching vibrations in the phenanthrene ring of halofantrine. These bands are considered as putative marker bands for ππ interactions with the biological target molecules. The calculation of the electron density demonstrates a strong distribution across the phenanthrene ring of halofantrine, besides the electron withdrawing effect of the Cl and CF3 substituents. This strong and even electron density distribution supports the hypothesis of ππ stacking as a possible mode of action of halofantrine. Complementary IR spectroscopy is performed for an investigation of vibrations of polar functional groups of the halofantrine molecule.

Asymptotically Free Gauge Theories. I

DOE R&D Accomplishments Database

Wilczek, Frank; Gross, David J.

1973-07-01

Asymptotically free gauge theories of the strong interactions are constructed and analyzed. The reasons for doing this are recounted, including a review of renormalization group techniques and their application to scaling phenomena. The renormalization group equations are derived for Yang-Mills theories. The parameters that enter into the equations are calculated to lowest order and it is shown that these theories are asymptotically free. More specifically the effective coupling constant, which determines the ultraviolet behavior of the theory, vanishes for large space-like momenta. Fermions are incorporated and the construction of realistic models is discussed. We propose that the strong interactions be mediated by a "color" gauge group which commutes with SU(3)xSU(3). The problem of symmetry breaking is discussed. It appears likely that this would have a dynamical origin. It is suggested that the gauge symmetry might not be broken, and that the severe infrared singularities prevent the occurrence of non-color singlet physical states. The deep inelastic structure functions, as well as the electron position total annihilation cross section are analyzed. Scaling obtains up to calculable logarithmic corrections, and the naive lightcone or parton model results follow. The problems of incorporating scalar mesons and breaking the symmetry by the Higgs mechanism are explained in detail.

How good strong union men line it out: explorations of the structure and dynamics of coal-miners' class consciousness

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yarrow, M.N.

1982-01-01

This study explores how working-class people apprehend and analyze the class dynamics of their social world. As an exploratory empirical study of the structure and dynamics of working-class consciousness, it seeks to develop the theory of actual class consciousness by bringing previous theories into dialogue with the articulated analyses of coal miners in central Appalachia. Although changing conditions are shown to have a powerful effect on class consciousness, the respondents were found to respond differently to the changing context and to remain loyal to important elements of their earlier perspectives. Suggestions are made for how the theory could be developedmore » further. The data for the study are flexibly structured interviews which were conducted with active, retired, and disabled miners in southern West Virginia and western Virginia. A dozen miners were interviewed during the 1978 strike and again the following summer; during the summer of 1978, nineteen additional miners were interviewed.« less

INCORPORATING ROUTINE ACTIVITIES, ACTIVITY SPACES, AND SITUATIONAL DEFINITIONS INTO THE SOCIAL SCHEMATIC THEORY OF CRIME*

PubMed Central

BARR, ASHLEY B.; LEI, MAN-KIT; STEWART, ERIC

2014-01-01

Simons and Burt’s (2011) social schematic theory (SST) of crime posits that adverse social factors are associated with offending because they promote a set of social schemas (i.e., a criminogenic knowledge structure) that elevates the probability of situational definitions favorable to crime. This study extends the SST model by incorporating the role of contexts for action. Furthermore, the study advances tests of the SST by incorporating a measure of criminogenic situational definitions to assess whether such definitions mediate the effects of schemas and contexts on crime. Structural equation models using 10 years of panel data from 582 African American youth provided strong support for the expanded theory. The results suggest that childhood and adolescent social adversity fosters a criminogenic knowledge structure as well as selection into criminogenic activity spaces and risky activities, all of which increase the likelihood of offending largely through situational definitions. Additionally, evidence shows that the criminogenic knowledge structure interacts with settings to amplify the likelihood of situational definitions favorable to crime. PMID:26392633

Symmetry and electronic structure of noble-metal nanoparticles and the role of relativity.

PubMed

Häkkinen, Hannu; Moseler, Michael; Kostko, Oleg; Morgner, Nina; Hoffmann, Margarita Astruc; von Issendorff, Bernd

2004-08-27

We present high resolution UV-photoelectron spectra of cold mass selected Cun-, Agn-, and Aun- with n=53-58. The observed electron density of states is not the expected simple electron shell structure, but is strongly influenced by electron-lattice interactions. Only Cu55- and Ag55- exhibit highly degenerate states. This is a direct consequence of their icosahedral symmetry, as is confirmed by density functional theory calculations. Neighboring sizes exhibit perturbed electronic structures, as they are formed by removal or addition of atoms to the icosahedron and therefore have lower symmetries. Gold clusters in the same size range show completely different spectra with almost no degeneracy, which indicates that they have structures of much lower symmetry. This behavior is related to strong relativistic bonding effects in gold, as demonstrated by ab initio calculations for Au55-.

Phase transitions in Yang-Mills theories and their gravity duals

NASA Astrophysics Data System (ADS)

Marsano, Joseph Daniel

This thesis is a study of the thermal phase structure of systems that admit dual gauge theory and string theory descriptions. In a pair of examples, we explore the connection between perturbative Yang-Mills and gravitational thermodynamics which arises from the fact that these descriptions probe different corners of a single phase diagram. The structure that emerges from a detailed study of these isolated regions generally suggests a natural conjecture how they may be connected to one another within the full phase diagram. This permits the identification of interesting phenomena in the gauge and gravity regimes under a continuous change in parameters. We begin by studying the AdS5/CFT 4 system which, when the supergravity description is valid, exhibits a first order Hawking-Page phase transition as a function of temperature from a thermal gas of gravitons to a large black hole. In the perturbative Yang-Mills regime, we find that the free theory exhibits a weakly first order deconfinement transition whose precise nature at small nonzero coupling depends on the result of a nontrivial perturbative computation. It is conjectured that this deconfinement transition is continuously connected in the full phase diagram to the Hawking-Page transition at strong coupling, with the confined phase identified with the graviton gas and the deconfined phase identified with the black hole. We then turn to the study of Gregory-Laflamme (GL) black hole/black string transitions in supergravity and their realization in a setup that admits a dual description via the maximally supersymmetric Yang-Mills theory on T2. The thermodynamics of Yang-Mills theories on low dimensional tori is studied in detail revealing an intricate structure of which the GL transition at strong coupling is a small piece. We are led to conjecture that GL physics is continuously connected to deconfinement in maximally supersymmetric 0 + 1-dimensional gauged matrix quantum mechanics. This identification will then permit us to probe GL transitions from the gauge theory point of view and comment on some puzzles regarding their precise nature.

Calculation of neutral weak nucleon form factors with the AdS/QCD correspondence

NASA Astrophysics Data System (ADS)

Lohmann, Mark

The AdS/QCD (Anti-de Sitter/Quantum Chromodynamics) is a mathematical formalism applied to a theory based on the original AdS/CFT (Anti-de Sitter/ Conformal Field Theory) correspondence. The aim is to describe properties of the strong force in an essentially non-perturbative way. AdS/QCD theories break the conformal symmetry of the AdS metric (a sacrifice) to arrive at a boundary theory which is QCD-like (a payoff). This correspondence has been used to calculate well-known quantities in nucleon spectra and structure like Regge trajectories, form factors, and many others within an error of less than 20% from experiment. This is impressive considering that ordinary perturbation theory in QCD applied to the strongly interacting domain usually obtains an error of about 30%. In this thesis, the AdS/QCD correspondence method of light-front holography established by Brodsky and de Teramond is used in an attempt to calculate the Dirac and Pauli neutral weak form factors, FZ1 (Q2) and FZ2 (Q 2) respectively, for both the proton and the neutron. With this approach, we were able to determine the neutral weak Dirac form factor for both nucleons and the Pauli form factor for the proton, while the method did not succeed at determining the neutral weak Pauli form factor for the neutron. With these we were also able to extract the proton's strange electric and magnetic form factor, which addresses important questions in nucleon sub-structure that are currently being investigated through experiments at the Thomas Jefferson National Accelerator Facility.

Left-right correlation in coupled F-center defects.

PubMed

Janesko, Benjamin G

2016-08-07

This work explores how left-right correlation, a textbook problem in electronic structure theory, manifests in a textbook example of electrons trapped in crystal defects. I show that adjacent F-center defects in lithium fluoride display symptoms of "strong" left-right correlation, symptoms similar to those seen in stretched H2. Simulations of UV/visible absorption spectra qualitatively fail to reproduce experiment unless left-right correlation is taken into account. This is of interest to both the electronic structure theory and crystal-defect communities. Theorists have a new well-behaved system to test their methods. Crystal-defect groups are cautioned that the approximations that successfully model single F-centers may fail for adjacent F-centers.

Quantum Impurity Models as Reference Systems for Strongly Correlated Materials: The Road from the Kondo Impurity Model to First Principles Electronic Structure Calculations with Dynamical Mean-Field Theory

NASA Astrophysics Data System (ADS)

Kotliar, Gabriel

2005-01-01

Dynamical mean field theory (DMFT) relates extended systems (bulk solids, surfaces and interfaces) to quantum impurity models (QIM) satisfying a self-consistency condition. This mapping provides an economic description of correlated electron materials. It is currently used in practical computations of physical properties of real materials. It has also great conceptual value, providing a simple picture of correlated electron phenomena on the lattice, using concepts derived from quantum impurity models such as the Kondo effect. DMFT can also be formulated as a first principles electronic structure method and is applicable to correlated materials.

Quasi-normal modes of holographic system with Weyl correction and momentum dissipation

NASA Astrophysics Data System (ADS)

Wu, Jian-Pin; Liu, Peng

2018-05-01

We study the charge response in complex frequency plane and the quasi-normal modes (QNMs) of the boundary quantum field theory with momentum dissipation dual to a probe generalized Maxwell system with Weyl correction. When the strength of the momentum dissipation α ˆ is small, the pole structure of the conductivity is similar to the case without the momentum dissipation. The qualitative correspondence between the poles of the real part of the conductivity of the original theory and the ones of its electromagnetic (EM) dual theory approximately holds when γ → - γ with γ being the Weyl coupling parameter. While the strong momentum dissipation alters the pole structure such that most of the poles locate at the purely imaginary axis. At this moment, the correspondence between the poles of the original theory and its EM dual one is violated when γ → - γ. In addition, for the dominant pole, the EM duality almost holds when γ → - γ for all α ˆ except for a small region of α ˆ .

A New Similarity theory for Strongly Unstable Atmospheric Surface Layer

NASA Astrophysics Data System (ADS)

Ji, Yong; She, Zhen-Su

2017-11-01

We apply the structural ensemble dynamics (SED) theory to analyze mean velocity and streamwise turbulence intensity distribution in unstable atmospheric surface layer (ASL). The turbulent kinetic energy balance equation in ASL asserts that above a critical height zL, the buoyancy production cannot be neglected. The SED theory predicts that a stress length function displays a generalized scaling law from z to z 4 / 3. The zL derived from observational data show a two-regime form with Obukhov length L , including a linear dependence for moderate heat flux and a constant regime for large heat flux, extending the Monin-Obukhov similarity theory which is only valid for large | L | . This two-regime description is further extended to model turbulent intensity, with a new similarity coordinate Lz such that the observational data collapse for all L. Finally, we propose a phase diagram for characterizing different ASL flow regimes, and the corresponding flow structures are discussed. In summary, a new similarity theory for unstable atmosphere is constructed, and validated by observational data of the mean velocity and streamwise turbulence intensity distribution for all heat flux regimes.

Interaction of Electrons and Electromagnetic Waves in Periodic Structures.

DTIC Science & Technology

1979-02-01

spontaneous and stimulated Cerenkov-Smith-Purcell experiments.shown sche- matically in Fig. 1. Analitical Work A new kind of FEL mechanism based on...from Fig. C-9 for 0 > 0.50 the experimental transmission is much higher than the theoretical prediction . A fact that strongly suggest that the theory is

Information Density and Syntactic Repetition

ERIC Educational Resources Information Center

Temperley, David; Gildea, Daniel

2015-01-01

In noun phrase (NP) coordinate constructions (e.g., NP and NP), there is a strong tendency for the syntactic structure of the second conjunct to match that of the first; the second conjunct in such constructions is therefore low in syntactic information. The theory of uniform information density predicts that low-information syntactic…

Childhood obesity in transition zones: an analysis using structuration theory.

PubMed

Chan, Christine; Deave, Toity; Greenhalgh, Trisha

2010-07-01

Childhood obesity is particularly prevalent in areas that have seen rapid economic growth, urbanisation, cultural transition, and commodification of food systems. Structuration theory may illuminate the interaction between population and individual-level causes of obesity. We conducted in-depth ethnographies of six overweight/obese and four non-overweight preschool children in Hong Kong, each followed for 12-18 months. Analysis was informed by Stones' strong structuration theory. Risk factors played out differently for different children as social structures were enacted at the level of family and preschool. The network of caregiving roles and relationships around the overweight/obese child was typically weak and disjointed, and the primary caregiver appeared confused by mixed messages about what is normal, expected and legitimate behaviour. In particular, external social structures created pressure to shift childcare routines from the logic of nurturing to the logic of consumption. Our findings suggest that threats to what Giddens called ontological security in the primary caregiver may underpin the poor parenting, family stress and weak mealtime routines that mediate the relationship between an obesogenic environment and the development of obesity in a particular child. This preliminary study offers a potentially transferable approach for studying emerging epidemics of diseases of modernity in transition societies.

Aspects of some dualities in string theory

NASA Astrophysics Data System (ADS)

Kim, Bom Soo

AdS/CFT correspondence in string theory has changed landscape of the theoretical physics. Through this celebrated duality between gravity theory and field theory, one can investigate analytically strongly coupled gauge theories such as Quantum Chromodynamics (QCD) in terms of weakly coupled string theory such as supergravity theory and vice versa. In the first part of this thesis we used this duality to construct a new type of nonlocal field theory, called Puff Field Theory, in terms of D3 branes in type IIB string theory with a geometric twist. In addition to the strong-weak duality of AdS/CFT, there also exists a weak-weak duality, called Twistor String Theory. Twistor technique is successfully used to calculate the SYM scattering amplitude in an elegant fashion. Yet, the progress in the string theory side was hindered by a non-unitary conformal gravity. We extend the Twistor string theory by introducing mass terms, in the second part of the thesis. A chiral mass term is identified as a vacuum expectation value of a conformal supergravity field and is tied with the breaking of the conformal symmetry of gravity. As a prime candidate for a quantum theory of gravity, string theory revealed many promising successes such as counting the number of microstates in supersymmetric Black Holes thermodynamics and resolution of timelike and null singularities, to name a few. Yet, the fundamental string and M-theroy formulations are not yet available. Various string theories without gravity, such as Non-Commutative Open String (NCOS) and Open Membrane (OM) theories, are very nice playground to investigate the fundamental structure of string and M-theory without the complication of gravity. In the last part of the thesis, simpler Non-Relativistic String Theories are constructed and investigated. One important motivation for those theories is related to the connection between Non-Relativistic String Theories and Non-critical String Theories through the bosonization of betagamma CFT.

The limits of behaviour change theory: condom use and contexts of HIV risk in the Kolkata sex industry.

PubMed

Evans, Catrin; Lambert, Helen

2008-01-01

This paper uses ethnographic data from a sex workers' HIV project in India to consider the appropriateness of individual, social/group and structural theories of health behaviour when applied to HIV-prevention initiatives. Existing theories are critiqued for their modernist representation of behaviour as determined by individual rational decision-making processes or by external structural forces, with inadequate recognition being given to the roles that human agency, subjective meaning and local context play in everyday actions. Analysis of sex workers' accounts of their sexual practices suggests that existing theories of health behaviour can only partially account for sexual behaviour change retrospectively and that they have limited predictive value with respect to the outcomes of individual sexual encounters. Our data show that these outcomes were, in fact, highly context dependent, while possibilities for action were ultimately strongly constrained by structural forces. Findings suggest that interventions need to adopt an integrated, structurally-oriented approach for promoting safer sexual practices in sex work settings. Recognising that no one model of health behaviour is likely to be adequate in explaining or predicting behaviour change encourages responsiveness to local people's agency, recognises the different (health- and non-health-related) registers of risk with which people operate and encourages flexibility according to local contingencies and contexts.

Testing strong-segregation theory against self-consistent-field theory for block copolymer melts

NASA Astrophysics Data System (ADS)

Matsen, M. W.

2001-06-01

We introduce a highly efficient self-consistent-field theory (SCFT) method for examining the cylindrical and spherical block copolymer morphologies using a standard unit cell approximation (UCA). The method is used to calculate the classical diblock copolymer phase boundaries deep into the strong-segregation regime, where they can be compared with recent improvements to strong-segregation theory (SST). The comparison suggests a significant discrepancy between the two theories indicating that our understanding of strongly stretched polymer brushes is still incomplete.

Ne matrix spectra of the sym-C6Br3F3+ radical cation

USGS Publications Warehouse

Bondybey, V.E.; Sears, T.J.; Miller, T.A.; Vaughn, C.; English, J.H.; Shiley, R.S.

1981-01-01

The electronic absorption and laser excited, wavelength resolved fluorescence spectra of the title cation have been observed in solid Ne matrix and vibrationally analysed. The vibrational structure of the excited B2A2??? state shows close similarity to the parent compound. The X2E??? ground state structure is strongly perturbed and irregular owing to a large Jahn-Teller distortion. The data are analysed in terms of a recently developed, sophisticated multimode Jahn-Teller theoretical model. We have generated the sym-C6Br3F3+ cations in solid Ne matrix and obtained their wavelength resolved emission and absorption spectra. T ground electronic X2E??? state exhibits an irregular and strongly perturbed vibrational structure, which can be successfully modeled using sophisticated multimode Jahn-Teller theory. ?? 1981.

Anti-correlation and subsector structure in financial systems

NASA Astrophysics Data System (ADS)

Jiang, X. F.; Zheng, B.

2012-02-01

With the random matrix theory, we study the spatial structure of the Chinese stock market, the American stock market and global market indices. After taking into account the signs of the components in the eigenvectors of the cross-correlation matrix, we detect the subsector structure of the financial systems. The positive and negative subsectors are anti-correlated with respect to each other in the corresponding eigenmode. The subsector structure is strong in the Chinese stock market, while somewhat weaker in the American stock market and global market indices. Characteristics of the subsector structures in different markets are revealed.

Off-equilibrium infrared structure of self-interacting scalar fields: Universal scaling, vortex-antivortex superfluid dynamics, and Bose-Einstein condensation

NASA Astrophysics Data System (ADS)

Deng, Jian; Schlichting, Soeren; Venugopalan, Raju; Wang, Qun

2018-05-01

We map the infrared dynamics of a relativistic single-component (N =1 ) interacting scalar field theory to that of nonrelativistic complex scalar fields. The Gross-Pitaevskii (GP) equation, describing the real-time dynamics of single-component ultracold Bose gases, is obtained at first nontrivial order in an expansion proportional to the powers of λ ϕ2/m2 where λ , ϕ , and m are the coupling constant, the scalar field, and the particle mass respectively. Our analytical studies are corroborated by numerical simulations of the spatial and momentum structure of overoccupied scalar fields in (2+1)-dimensions. Universal scaling of infrared modes, vortex-antivortex superfluid dynamics, and the off-equilibrium formation of a Bose-Einstein condensate are observed. Our results for the universal scaling exponents are in agreement with those extracted in the numerical simulations of the GP equation. As in these simulations, we observe coarsening phase kinetics in the Bose superfluid with strongly anomalous scaling exponents relative to that of vertex resummed kinetic theory. Our relativistic field theory framework further allows one to study more closely the coupling between superfluid and normal fluid modes, specifically the turbulent momentum and spatial structure of the coupling between a quasiparticle cascade to the infrared and an energy cascade to the ultraviolet. We outline possible applications of the formalism to the dynamics of vortex-antivortex formation and to the off-equilibrium dynamics of the strongly interacting matter formed in heavy-ion collisions.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory.

PubMed

Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J; Lopata, Kenneth

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sissay, Adonay; Abanador, Paul; Mauger, François

2016-09-07

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagatingmore » the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.« less

Magnetism and local symmetry breaking in a Mott insulator with strong spin orbit interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, L.; Song, M.; Liu, W.

2017-02-09

Study of the combined effects of strong electronic correlations with spin-orbit coupling (SOC) represents a central issue in quantum materials research. Predicting emergent properties represents a huge theoretical problem since the presence of SOC implies that the spin is not a good quantum number. Existing theories propose the emergence of a multitude of exotic quantum phases, distinguishable by either local point symmetry breaking or local spin expectation values, even in materials with simple cubic crystal structure such as Ba 2NaOsO 6. Experimental tests of these theories by local probes are highly sought for. Our local measurements designed to concurrently probemore » spin and orbital/lattice degrees of freedom of Ba 2NaOsO 6 provide such tests. As a result, we show that a canted ferromagnetic phase which is preceded by local point symmetry breaking is stabilized at low temperatures, as predicted by quantum theories involving multipolar spin interactions.« less

Effect of the quantum zero-point atomic motion on the optical and electronic properties of diamond and trans-polyacetylene.

PubMed

Cannuccia, Elena; Marini, Andrea

2011-12-16

The quantum zero-point motion of the carbon atoms is shown to induce strong effects on the optical and electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the subgap states experimentally observed in diamond in terms of entangled electron-phonon states. These states also appear in trans-polyacetylene causing the formation of strong structures in the band structure that even call into question the accuracy of the band theory. This imposes a critical revision of the results obtained for carbon-based nanostructures by assuming the atoms frozen in their equilibrium positions. © 2011 American Physical Society

Percolative theories of strongly disordered ceramic high-temperature superconductors.

PubMed

Phillips, J C

2010-01-26

Optimally doped ceramic superconductors (cuprates, pnictides, etc.) exhibit transition temperatures T(c) much larger than strongly coupled metallic superconductors like Pb (T(c) = 7.2 K, E(g)/kT(c) = 4.5) and exhibit many universal features that appear to contradict the Bardeen, Cooper, and Schrieffer theory of superconductivity based on attractive electron-phonon pairing interactions. These complex materials are strongly disordered and contain several competing nanophases that cannot be described effectively by parameterized Hamiltonian models, yet their phase diagrams also exhibit many universal features in both the normal and superconductive states. Here we review the rapidly growing body of experimental results that suggest that these anomalously universal features are the result of marginal stabilities of the ceramic electronic and lattice structures. These dual marginal stabilities favor both electronic percolation of a dopant network and rigidity percolation of the deformed lattice network. This "double percolation" model has previously explained many features of the normal-state transport properties of these materials and is the only theory that has successfully predicted strict lowest upper bounds for T(c) in the cuprate and pnictide families. Here it is extended to include Coulomb correlations and percolative band narrowing, as well as an angular energy gap equation, which rationalizes angularly averaged gap/T(c) ratios, and shows that these are similar to those of conventional strongly coupled superconductors.

DIS off glueballs from string theory: the role of the chiral anomaly and the Chern-Simons term

NASA Astrophysics Data System (ADS)

Kovensky, Nicolas; Michalski, Gustavo; Schvellinger, Martin

2018-04-01

We calculate the structure function F 3( x, q 2) of the hadronic tensor of deep inelastic scattering (DIS) of charged leptons from glueballs of N=4 SYM theory at strong coupling and at small values of the Bjorken parameter in the gauge/string theory duality framework. This is done in terms of type IIB superstring theory scattering amplitudes. From the AdS5 perspective, the relevant part of the scattering amplitude comes from the five-dimensional non-Abelian Chern-Simons terms in the SU(4) gauged supergravity obtained from dimensional reduction on S 5. From type IIB superstring theory we derive an effective Lagrangian describing the four-point interaction in the local approximation. The exponentially small regime of the Bjorken parameter is investigated using Pomeron techniques.

Exploring plant defense theory in tall goldenrod, Solidago altissima.

PubMed

Heath, Jeremy J; Kessler, André; Woebbe, Eric; Cipollini, Don; Stireman, John O

2014-06-01

Understanding the evolutionary reasons for patterns of chemical defense in plants is an ongoing theoretical and empirical challenge. The goal is to develop a model that can reliably predict how defenses are distributed within the plant over space and time. This is difficult given that evolutionary, ecological, and physiological processes and tradeoffs can operate over different spatial and temporal scales. We evaluated the major predictions of two leading defense theories, the growth-differentiation balance hypothesis (GDBH) and optimal defense theory (ODT). To achieve this, enemies, fitness components, terpenoids, and protease inhibitors were measured in Solidago altissima and used to construct conventional univariate and structural equation models (SEMs). Leaf-tissue value indices extracted from an SEM revealed a strong correlation between tissue value and terpenoid defense that supports ODT. A tradeoff between serine protease inhibition and growth as well as an indirect tradeoff between growth and terpenoids manifested through galling insects supported the GDBH. Interestingly, there was a strong direct effect of terpenoids on rhizome mass, suggesting service to both storage and defense. The results support established theories but unknown genotypic traits explained much of the variation in defense, confirming the need to integrate emerging theories such as pollination constraints, defense syndromes, tolerance, mutualisms, and facilitation. © 2014 The Authors. New Phytologist © 2014 New Phytologist Trust.

Theory of L -edge spectroscopy of strongly correlated systems

NASA Astrophysics Data System (ADS)

Lüder, Johann; Schött, Johan; Brena, Barbara; Haverkort, Maurits W.; Thunström, Patrik; Eriksson, Olle; Sanyal, Biplab; Di Marco, Igor; Kvashnin, Yaroslav O.

2017-12-01

X-ray absorption spectroscopy measured at the L edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the 3 d states. The theoretical modeling of the 2 p →3 d excitation processes remains to be challenging for contemporary ab initio electronic structure techniques, due to strong core-hole and multiplet effects influencing the spectra. In this work, we present a realization of the method combining the density-functional theory with multiplet ligand field theory, proposed in Haverkort et al. [Phys. Rev. B 85, 165113 (2012), 10.1103/PhysRevB.85.165113]. In this approach, a single-impurity Anderson model (SIAM) is constructed, with almost all parameters obtained from first principles, and then solved to obtain the spectra. In our implementation, we adopt the language of the dynamical mean-field theory and utilize the local density of states and the hybridization function, projected onto TM 3 d states, in order to construct the SIAM. The developed computational scheme is applied to calculate the L -edge spectra for several TM monoxides. A very good agreement between the theory and experiment is found for all studied systems. The effect of core-hole relaxation, hybridization discretization, possible extensions of the method as well as its limitations are discussed.

One-dimensional continuum electronic structure with the density-matrix renormalization group and its implications for density-functional theory.

PubMed

Stoudenmire, E M; Wagner, Lucas O; White, Steven R; Burke, Kieron

2012-08-03

We extend the density matrix renormalization group to compute exact ground states of continuum many-electron systems in one dimension with long-range interactions. We find the exact ground state of a chain of 100 strongly correlated artificial hydrogen atoms. The method can be used to simulate 1D cold atom systems and to study density-functional theory in an exact setting. To illustrate, we find an interacting, extended system which is an insulator but whose Kohn-Sham system is metallic.

Hamiltonian dynamics for complex food webs

NASA Astrophysics Data System (ADS)

Kozlov, Vladimir; Vakulenko, Sergey; Wennergren, Uno

2016-03-01

We investigate stability and dynamics of large ecological networks by introducing classical methods of dynamical system theory from physics, including Hamiltonian and averaging methods. Our analysis exploits the topological structure of the network, namely the existence of strongly connected nodes (hubs) in the networks. We reveal new relations between topology, interaction structure, and network dynamics. We describe mechanisms of catastrophic phenomena leading to sharp changes of dynamics and hence completely altering the ecosystem. We also show how these phenomena depend on the structure of interaction between species. We can conclude that a Hamiltonian structure of biological interactions leads to stability and large biodiversity.

Q{sub 2} evolution of parton distributions at small values of x: Effective scale for combined H1 and ZEUS data on the structure function F{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kotikov, A. V., E-mail: kotikov@theor.jinr.ru; Shaikhatdenov, B. G.

2015-06-15

An expression for the structure function F{sub 2} in the form of Bessel functions at small values of the Bjorken variable x is used. This expression was derived for a flat initial condition in the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations. The argument of the strong coupling constant was chosen in such a way as to annihilate the singular part of the anomalous dimensions in the next-to-leading-order of perturbation theory. This choice, together with the frozen and analytic versions of the strong coupling constant, is used to analyze combined data of the H1 and ZEUS Collaborations obtained recently for the structure functionmore » F{sub 2}.« less

Towards the Integration of Niche and Network Theories.

PubMed

Godoy, Oscar; Bartomeus, Ignasi; Rohr, Rudolf P; Saavedra, Serguei

2018-04-01

The quest for understanding how species interactions modulate diversity has progressed by theoretical and empirical advances following niche and network theories. Yet, niche studies have been limited to describe coexistence within tropic levels despite incorporating information about multi-trophic interactions. Network approaches could address this limitation, but they have ignored the structure of species interactions within trophic levels. Here we call for the integration of niche and network theories to reach new frontiers of knowledge exploring how interactions within and across trophic levels promote species coexistence. This integration is possible due to the strong parallelisms in the historical development, ecological concepts, and associated mathematical tools of both theories. We provide a guideline to integrate this framework with observational and experimental studies. Copyright © 2018 Elsevier Ltd. All rights reserved.

Thermodynamic Theory of Spherically Trapped Coulomb Clusters

NASA Astrophysics Data System (ADS)

Wrighton, Jeffrey; Dufty, James; Bonitz, Michael; K"{A}Hlert, Hanno

2009-11-01

The radial density profile of a finite number of identical charged particles confined in a harmonic trap is computed over a wide ranges of temperatures (Coulomb coupling) and particle numbers. At low temperatures these systems form a Coulomb crystal with spherical shell structure which has been observed in ultracold trapped ions and in dusty plasmas. The shell structure is readily reproduced in simulations. However, analytical theories which used a mean field approachfootnotetext[1]C. Henning et al., Phys. Rev. E 74, 056403 (2006) or a local density approximationfootnotetext[2]C. Henning et al., Phys. Rev. E 76, 036404 (2007) have, so far, only been able to reproduce the average density profile. Here we present an approach to Coulomb correlations based on the hypernetted chain approximation with additional bridge diagrams. It is demonstrated that this model reproduces the correct shell structure within a few percent and provides the basis for a thermodynamic theory of Coulomb clusters in the strongly coupled fluid state.footnotetext[3]J. Wrighton, J.W. Dufty, H. K"ahlert and M. Bonitz, J. Phys. A 42, 214052 (2009) and Phys. Rev. E (2009) (to be submitted)

Monte Carlo approach in assessing damage in higher order structures of DNA

NASA Technical Reports Server (NTRS)

Chatterjee, A.; Schmidt, J. B.; Holley, W. R.

1994-01-01

We have developed a computer monitor of nuclear DNA in the form of chromatin fibre. The fibres are modeled as a ideal solenoid consisting of twenty helical turns with six nucleosomes per turn. The chromatin model, in combination with are Monte Carlo theory of radiation damage induces by charged particles, based on general features of tack structure and stopping power theory, has been used to evaluate the influence of DNA structure on initial damage. An interesting has emerged from our calculations. Our calculated results predict the existence of strong spatial correlations in damage sites associated with the symmetries in the solenoidal model. We have calculated spectra of short fragments of double stranded DNA produced by multiple double strand breaks induced by both high and low LET radiation. The spectra exhibit peaks at multiples of approximately 85 base pairs (the nucleosome periodicity), and approximately 1000 base pairs (solenoid periodicity). Preliminary experiments to investigate the fragment distributions from irradiated DNA, made by B. Rydberg at Lawrence Berkeley Laboratory, confirm the existence of short DNA fragments and are in substantial agreement with the predictions of our theory.

Intermittency and emergence of coherent structures in wave turbulence of a vibrating plate.

PubMed

Mordant, Nicolas; Miquel, Benjamin

2017-10-01

We report numerical investigations of wave turbulence in a vibrating plate. The possibility to implement advanced measurement techniques and long-time numerical simulations makes this system extremely valuable for wave turbulence studies. The purely 2D character of dynamics of the elastic plate makes it much simpler to handle compared to much more complex 3D physical systems that are typical of geo- and astrophysical issues (ocean surface or internal waves, magnetized plasmas or strongly rotating and/or stratified flows). When the forcing is small the observed wave turbulence is consistent with the predictions of the weak turbulent theory. Here we focus on the case of stronger forcing for which coherent structures can be observed. These structures look similar to the folds and D-cones that are commonly observed for strongly deformed static thin elastic sheets (crumpled paper) except that they evolve dynamically in our forced system. We describe their evolution and show that their emergence is associated with statistical intermittency (lack of self similarity) of strongly nonlinear wave turbulence. This behavior is reminiscent of intermittency in Navier-Stokes turbulence. Experimental data show hints of the weak to strong turbulence transition. However, due to technical limitations and dissipation, the strong nonlinear regime remains out of reach of experiments and therefore has been explored numerically.

Intermittency and emergence of coherent structures in wave turbulence of a vibrating plate

NASA Astrophysics Data System (ADS)

Mordant, Nicolas; Miquel, Benjamin

2017-10-01

We report numerical investigations of wave turbulence in a vibrating plate. The possibility to implement advanced measurement techniques and long-time numerical simulations makes this system extremely valuable for wave turbulence studies. The purely 2D character of dynamics of the elastic plate makes it much simpler to handle compared to much more complex 3D physical systems that are typical of geo- and astrophysical issues (ocean surface or internal waves, magnetized plasmas or strongly rotating and/or stratified flows). When the forcing is small the observed wave turbulence is consistent with the predictions of the weak turbulent theory. Here we focus on the case of stronger forcing for which coherent structures can be observed. These structures look similar to the folds and D-cones that are commonly observed for strongly deformed static thin elastic sheets (crumpled paper) except that they evolve dynamically in our forced system. We describe their evolution and show that their emergence is associated with statistical intermittency (lack of self similarity) of strongly nonlinear wave turbulence. This behavior is reminiscent of intermittency in Navier-Stokes turbulence. Experimental data show hints of the weak to strong turbulence transition. However, due to technical limitations and dissipation, the strong nonlinear regime remains out of reach of experiments and therefore has been explored numerically.

Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klintenberg, M.; Haraldsen, Jason T.; Balatsky, Alexander V.

In this paper, we report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Lastly, our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.

Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

DOE PAGES

Klintenberg, M.; Haraldsen, Jason T.; Balatsky, Alexander V.

2014-06-19

In this paper, we report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Lastly, our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.

On the local well-posedness of Lovelock and Horndeski theories

NASA Astrophysics Data System (ADS)

Papallo, Giuseppe; Reall, Harvey S.

2017-08-01

We investigate local well-posedness of the initial value problem for Lovelock and Horndeski theories of gravity. A necessary condition for local well-posedness is strong hyperbolicity of the equations of motion. Even weak hyperbolicity can fail for strong fields so we restrict to weak fields. The Einstein equation is known to be strongly hyperbolic in harmonic gauge so we study Lovelock theories in harmonic gauge. We show that the equation of motion is always weakly hyperbolic for weak fields but, in a generic weak-field background, it is not strongly hyperbolic. For Horndeski theories, we prove that, for weak fields, the equation of motion is always weakly hyperbolic in any generalized harmonic gauge. For some Horndeski theories there exists a generalized harmonic gauge for which the equation of motion is strongly hyperbolic in a weak-field background. This includes "k-essence" like theories. However, for more general Horndeski theories, there is no generalized harmonic gauge for which the equation of motion is strongly hyperbolic in a generic weak-field background. Our results show that the standard method used to establish local well-posedness of the Einstein equation does not extend to Lovelock or general Horndeski theories. This raises the possibility that these theories may not admit a well-posed initial value problem even for weak fields.

Nonlinear lower hybrid structures in auroral plasmas: comparison of theory with observations

NASA Astrophysics Data System (ADS)

Robinson, P. A.

1999-01-01

Intense, localized lower hybrid wave structures are widely observed in auroral plasmas, often associated with density depletions. Commonly it is concluded without further analysis that these structures are solitons, collapsing wave packets, or other nonlinear entities. Such conclusions are often not justified on theoretical grounds. This review outlines theoretical constraints on field intensity, wave-packet scale length, timescales, and levels of density perturbations that must be met before nonlinear phenomena such as wave collapse and strong turbulence can occur. These criteria are determined within the framework of the modern nucleation scenario for the maintenance of strong turbulence, which involves collapse and dissipation (burnout) of each wave packet, followed by relaxation of its associated density perturbation, then renucleation of further energy into fields trapped in this relaxing perturbation, often leading to further collapse. The criteria are illustrated by applying them to a range of in situ auroral data that have been commonly interpreted in terms of lower hybrid solitons. It will be shown that the data are consistent with some of these criteria, but violate others if packets are all assumed to be observed in the collapse phase. However, theory and observations are consistent within the full nucleation scenario in which packets spend most of their time in the relaxation and renucleation phases, rather than undergoing collapse or burnout.

A fresh look at the wolf-pack theory of companion-animal dog social behavior.

PubMed

van Kerkhove, Wendy

2004-01-01

A popular perspective on the social behavior of dogs in multiple-dog households sees the dogs' behavior as reflecting the sociobiological laws of the rigidly structured dominance hierarchy that has been described for wolf packs. This view suggests that aggression problems among dogs are natural expressions of conflict that arise whenever dominance status is in contention. One recommended solution has been for the owner to endorse and enforce a particular dominance hierarchy because, on the wolf pack model, aggression is minimized when the structure of the hierarchy is clear, strong, and stable. This article questions the validity of this perspective on 2 principal grounds. First, because it does not seem to occur in the wild, this article suggests the strong dominance hierarchy that has been described for wolves may be a by-product of captivity. If true, it implies that social behavior--even in wolves--may be a product more of environmental circumstances and contingencies than an instinctive directive. Second, because feral dogs do not exhibit the classic wolf-pack structure, the validity of the canid, social dominance hierarchy again comes into question. This article suggests that behavioral learning theory offers another perspective regarding the behavior of dogs and wolves in the wild or in captivity and offers an effective intervention for aggression problems.

Strong Generative Capacity and the Empirical Base of Linguistic Theory

PubMed Central

Ott, Dennis

2017-01-01

This Perspective traces the evolution of certain central notions in the theory of Generative Grammar (GG). The founding documents of the field suggested a relation between the grammar, construed as recursively enumerating an infinite set of sentences, and the idealized native speaker that was essentially equivalent to the relation between a formal language (a set of well-formed formulas) and an automaton that recognizes strings as belonging to the language or not. But this early view was later abandoned, when the focus of the field shifted to the grammar's strong generative capacity as recursive generation of hierarchically structured objects as opposed to strings. The grammar is now no longer seen as specifying a set of well-formed expressions and in fact necessarily constructs expressions of any degree of intuitive “acceptability.” The field of GG, however, has not sufficiently acknowledged the significance of this shift in perspective, as evidenced by the fact that (informal and experimentally-controlled) observations about string acceptability continue to be treated as bona fide data and generalizations for the theory of GG. The focus on strong generative capacity, it is argued, requires a new discussion of what constitutes valid empirical evidence for GG beyond observations pertaining to weak generation. PMID:28983268

Interdependence of spin structure, anion height and electronic structure of BaFe{sub 2}As{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sen, Smritijit, E-mail: smritijit.sen@gmail.com; Ghosh, Haranath, E-mail: hng@rrcat.gov.in; Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400094

2016-05-06

Superconducting as well as other electronic properties of Fe-based superconductors are quite sensitive to the structural parameters specially, on anion height which is intimately related to z{sub As}, the fractional z co-ordinate of As atom. Due to presence of strong magnetic fluctuation in these Fe-based superconductors, optimized structural parameters (lattice parameters a, b, c) including z{sub As} using density functional theory (DFT) under generalized gradient approximation (GGA) does not match experimental values accurately. In this work, we show that the optimized value of z{sub As} is strongly influenced by the spin structures in the orthorhombic phase of BaFe{sub 2}As{sub 2}more » system. We take all possible spin structures for the orthorhombic BaFe{sub 2}As{sub 2} system and then optimize z{sub As}. Using these optimized structures we calculate electronic structures like density of states, band structures etc., for each spin configurations. From these studies we show that the electronic structure, orbital order which is responsible for structural as well as related to nematic transition, are significantly influenced by the spin structures.« less

Modelling and Simulation of the Dynamics of the Antigen-Specific T Cell Response Using Variable Structure Control Theory.

PubMed

Anelone, Anet J N; Spurgeon, Sarah K

2016-01-01

Experimental and mathematical studies in immunology have revealed that the dynamics of the programmed T cell response to vigorous infection can be conveniently modelled using a sigmoidal or a discontinuous immune response function. This paper hypothesizes strong synergies between this existing work and the dynamical behaviour of engineering systems with a variable structure control (VSC) law. These findings motivate the interpretation of the immune system as a variable structure control system. It is shown that dynamical properties as well as conditions to analytically assess the transition from health to disease can be developed for the specific T cell response from the theory of variable structure control. In particular, it is shown that the robustness properties of the specific T cell response as observed in experiments can be explained analytically using a VSC perspective. Further, the predictive capacity of the VSC framework to determine the T cell help required to overcome chronic Lymphocytic Choriomeningitis Virus (LCMV) infection is demonstrated. The findings demonstrate that studying the immune system using variable structure control theory provides a new framework for evaluating immunological dynamics and experimental observations. A modelling and simulation tool results with predictive capacity to determine how to modify the immune response to achieve healthy outcomes which may have application in drug development and vaccine design.

R-Matrix Analysis of Structures in Economic Indices: from Nuclear Reactions to High-Frequency Trading

NASA Astrophysics Data System (ADS)

Firk, Frank W. K.

2014-03-01

It is shown that the R-matrix theory of nuclear reactions is a viable mathematical theory for the description of the fine, intermediate and gross structure observed in the time-dependence of economic indices in general, and the daily Dow Jones Industrial Average in particular. A Lorentzian approximation to R-matrix theory is used to analyze the complex structures observed in the Dow Jones Industrial Average on a typical trading day. Resonant structures in excited nuclei are characterized by the values of their fundamental strength function, (average total width of the states)/(average spacing between adjacent states). Here, values of the ratios (average lifetime of individual states of a given component of the daily Dow Jones Industrial Average)/(average interval between the adjacent states) are determined. The ratios for the observed fine and intermediate structure of the index are found to be essentially constant throughout the trading day. These quantitative findings are characteristic of the highly statistical nature of many-body, strongly interacting systems, typified by daily trading. It is therefore proposed that the values of these ratios, determined in the first hour-or-so of trading, be used to provide valuable information concerning the likely performance of the fine and intermediate components of the index for the remainder of the trading day.

Structural predictions for Correlated Electron Materials Using the Functional Dynamical Mean Field Theory Approach

NASA Astrophysics Data System (ADS)

Haule, Kristjan

2018-04-01

The Dynamical Mean Field Theory (DMFT) in combination with the band structure methods has been able to address reach physics of correlated materials, such as the fluctuating local moments, spin and orbital fluctuations, atomic multiplet physics and band formation on equal footing. Recently it is getting increasingly recognized that more predictive ab-initio theory of correlated systems needs to also address the feedback effect of the correlated electronic structure on the ionic positions, as the metal-insulator transition is almost always accompanied with considerable structural distortions. We will review recently developed extension of merger between the Density Functional Theory (DFT) and DMFT method, dubbed DFT+ embedded DMFT (DFT+eDMFT), whichsuccessfully addresses this challenge. It is based on the stationary Luttinger-Ward functional to minimize the numerical error, it subtracts the exact double-counting of DFT and DMFT, and implements self-consistent forces on all atoms in the unit cell. In a few examples, we will also show how the method elucidated the important feedback effect of correlations on crystal structure in rare earth nickelates to explain the mechanism of the metal-insulator transition. The method showed that such feedback effect is also essential to understand the dynamic stability of the high-temperature body-centered cubic phase of elemental iron, and in particular it predicted strong enhancement of the electron-phonon coupling over DFT values in FeSe, which was very recently verified by pioneering time-domain experiment.

Recent ARPES experiments on quasi-1D bulk materials and artificial structures.

PubMed

Grioni, M; Pons, S; Frantzeskakis, E

2009-01-14

The spectroscopy of quasi-one-dimensional (1D) systems has been a subject of strong interest since the first experimental observations of unusual line shapes in the early 1990s. Angle-resolved photoemission (ARPES) measurements performed with increasing accuracy have greatly broadened our knowledge of the properties of bulk 1D materials and, more recently, of artificial 1D structures. They have yielded a direct view of 1D bands, of open Fermi surfaces, and of characteristic instabilities. They have also provided unique microscopic evidence for the non-conventional, non-Fermi-liquid, behavior predicted by theory, and for strong and singular interactions. Here we briefly review some of the remarkable experimental results obtained in the last decade.

Relativistic theory of tidal Love numbers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Binnington, Taylor; Poisson, Eric

In Newtonian gravitational theory, a tidal Love number relates the mass multipole moment created by tidal forces on a spherical body to the applied tidal field. The Love number is dimensionless, and it encodes information about the body's internal structure. We present a relativistic theory of Love numbers, which applies to compact bodies with strong internal gravities; the theory extends and completes a recent work by Flanagan and Hinderer, which revealed that the tidal Love number of a neutron star can be measured by Earth-based gravitational-wave detectors. We consider a spherical body deformed by an external tidal field, and providemore » precise and meaningful definitions for electric-type and magnetic-type Love numbers; and these are computed for polytropic equations of state. The theory applies to black holes as well, and we find that the relativistic Love numbers of a nonrotating black hole are all zero.« less

State of the evidence regarding behavior change theories and strategies in nutrition counseling to facilitate health and food behavior change.

PubMed

Spahn, Joanne M; Reeves, Rebecca S; Keim, Kathryn S; Laquatra, Ida; Kellogg, Molly; Jortberg, Bonnie; Clark, Nicole A

2010-06-01

Behavior change theories and models, validated within the field of dietetics, offer systematic explanations for nutrition-related behavior change. They are integral to the nutrition care process, guiding nutrition assessment, intervention, and outcome evaluation. The American Dietetic Association Evidence Analysis Library Nutrition Counseling Workgroup conducted a systematic review of peer-reviewed literature related to behavior change theories and strategies used in nutrition counseling. Two hundred fourteen articles were reviewed between July 2007 and March 2008, and 87 studies met the inclusion criteria. The workgroup systematically evaluated these articles and formulated conclusion statements and grades based upon the available evidence. Strong evidence exists to support the use of a combination of behavioral theory and cognitive behavioral theory, the foundation for cognitive behavioral therapy (CBT), in facilitating modification of targeted dietary habits, weight, and cardiovascular and diabetes risk factors. Evidence is particularly strong in patients with type 2 diabetes receiving intensive, intermediate-duration (6 to 12 months) CBT, and long-term (>12 months duration) CBT targeting prevention or delay in onset of type 2 diabetes and hypertension. Few studies have assessed the application of the transtheoretical model on nutrition-related behavior change. Little research was available documenting the effectiveness of nutrition counseling utilizing social cognitive theory. Motivational interviewing was shown to be a highly effective counseling strategy, particularly when combined with CBT. Strong evidence substantiates the effectiveness of self-monitoring and meal replacements and/or structured meal plans. Compelling evidence exists to demonstrate that financial reward strategies are not effective. Goal setting, problem solving, and social support are effective strategies, but additional research is needed in more diverse populations. Routine documentation and evaluation of the effectiveness of behavior change theories and models applied to nutrition care interventions are recommended. 2010 American Dietetic Association. Published by Elsevier Inc. All rights reserved.

Gender, Ethnicity, and the Structure of Self-Esteem: An Attitude Theory Approach.

ERIC Educational Resources Information Center

Tashakkori, Abbas

1993-01-01

Reports on a study of 305 African American and 338 white middle school students to determine whether self-beliefs underlying self-esteem are different across ethnic and gender boundaries. Finds that academic self-beliefs, as opposed to nonacademic self-beliefs were not strong predictors of self-esteem among any of the groups. (ACM)

Reframing the Principle of Specialisation in Legitimation Code Theory: A Blended Learning Perspective

ERIC Educational Resources Information Center

Owusu-Agyeman, Yaw; Larbi-Siaw, Otu

2017-01-01

This study argues that in developing a robust framework for students in a blended learning environment, Structural Alignment (SA) becomes the third principle of specialisation in addition to Epistemic Relation (ER) and Social Relation (SR). We provide an extended code: (ER+/-, SR+/-, SA+/-) that present strong classification and framing to the…

Electronic Structures of Anti-Ferromagnetic Tetraradicals: Ab Initio and Semi-Empirical Studies.

PubMed

Zhang, Dawei; Liu, Chungen

2016-04-12

The energy relationships and electronic structures of the lowest-lying spin states in several anti-ferromagnetic tetraradical model systems are studied with high-level ab initio and semi-empirical methods. The Full-CI method (FCI), the complete active space second-order perturbation theory (CASPT2), and the n-electron valence state perturbation theory (NEVPT2) are employed to obtain reference results. By comparing the energy relationships predicted from the Heisenberg and Hubbard models with ab initio benchmarks, the accuracy of the widely used Heisenberg model for anti-ferromagnetic spin-coupling in low-spin polyradicals is cautiously tested in this work. It is found that the strength of electron correlation (|U/t|) concerning anti-ferromagnetically coupled radical centers could range widely from strong to moderate correlation regimes and could become another degree of freedom besides the spin multiplicity. Accordingly, the Heisenberg-type model works well in the regime of strong correlation, which reproduces well the energy relationships along with the wave functions of all the spin states. In moderately spin-correlated tetraradicals, the results of the prototype Heisenberg model deviate severely from those of multi-reference electron correlation ab initio methods, while the extended Heisenberg model, containing four-body terms, can introduce reasonable corrections and maintains its accuracy in this condition. In the weak correlation regime, both the prototype Heisenberg model and its extended forms containing higher-order correction terms will encounter difficulties. Meanwhile, the Hubbard model shows balanced accuracy from strong to weak correlation cases and can reproduce qualitatively correct electronic structures, which makes it more suitable for the study of anti-ferromagnetic coupling in polyradical systems.

A theoretical study of the structure and stability of borohydride on 3d transition metals

NASA Astrophysics Data System (ADS)

Arevalo, Ryan Lacdao; Escaño, Mary Clare Sison; Gyenge, Elod; Kasai, Hideaki

2012-12-01

The adsorption of borohydride on 3d transition metals (Cr, Mn, Fe, Co, Ni and Cu) was studied using first principles calculations within spin-polarized density functional theory. Magnetic effect on the stability of borohydride is noted. Molecular adsorption is favorable on Co, Ni and Cu, which is characterized by the strong s-dzz hybridization of the adsorbate-substrate states. Dissociated adsorption structure yielding one or two H adatom fragments on the surface is observed for Cr, Mn and Fe.

Statistical physics of modulated phases in nematic liquid crystals

NASA Astrophysics Data System (ADS)

Shamid, Shaikh M.

Nematic liquid crystals are the state of the matter in which there is no positional order like crystals but it has orientational order of the constituent molecules. In the conventional nematics, the long axes of the rod-like molecules tend to align up or down uniformly along a director n. If the constituent molecules are chiral, they tend to form a modulated structure in one of the space dimensions. They are called the chiral nematics. If the chirality is strong enough we get the modulated structures in all three dimensions called the chiral blue phase. On the other hand, if the molecules are achiral, but an additional polar dipole is attached to the molecules, they also tend to form a modulated structure. In these types of materials we observe an important physical effect called flexoelectric effect, in which the polar order is linearly coupled to the director gradients. This dissertation work presents analytical and simulation studies of that modulated structures using the flexoelectric mechanism. Classic work by R. B. Meyer and further studies by I. Dozov predicted two possible structures, known as twist-bend and splay-bend. One of these predictions, the twist-bend phase, has recently been identified in experiments on bent-shaped liquid crystals. In this recently discovered twist-bend nematic phase the modulation is along one of the space dimensions. If this flexoelectric coupling is strong enough, in addition to twist-bend and splay-bend, here we predict the formation of polar analog of chiral blue phases (in both 2D and 3D) made of achiral polar liquid crystal materials by using Elastic continuum theory-based numerical calculations and computer simulations. This dissertation work also presents the coarse-grained theory of twist-bend phase. This theory predicts normal modes of fluctuation in both sides of nematic to twist-bend transition, which then compared with light scattering experiments. Macroscopic elastic and electric properties of twist-bend nematics can be realized using this coarse-grained description.

Four wave mixing as a probe of the vacuum

NASA Astrophysics Data System (ADS)

Tennant, Daniel M.

2016-06-01

Much attention has been paid to the quantum structure of the vacuum. Higher order processes in quantum electrodynamics are strongly believed to cause polarization and even breakdown of the vacuum in the presence of strong fields soon to be accessible in high intensity laser experiments. Less explored consequences of strong field electrodynamics include effects from Born-Infeld type of electromagnetic theories, a nonlinear electrodynamics that follows from classical considerations as opposed to coupling to virtual fluctuations. In this article, I will demonstrate how vacuum four wave mixing has the possibility to differentiate between these two types of vacuum responses: quantum effects on one hand and nonlinear classical extensions on the other.

Effect of chromium doping on the correlated electronic structure of V2O3

NASA Astrophysics Data System (ADS)

Grieger, Daniel; Lechermann, Frank

2014-09-01

The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional theory+dynamical mean-field theory calculations we demonstrate that these two routes cannot be understood as equivalent. An explicit description of Cr-doped V2O3 by means of supercell calculations and the virtual crystal approximation is performed. Introducing chromium's additional electron to the system is shown to modify the overall many-body electronic structure substantially. Chromium doping increases electronic correlations which in addition induce charge transfers between Cr and the remaining V ions. Thereby the transition-metal orbital polarization is increased by the electron doping, in close agreement with experimental findings.

Normalized Cut Algorithm for Automated Assignment of Protein Domains

NASA Technical Reports Server (NTRS)

Samanta, M. P.; Liang, S.; Zha, H.; Biegel, Bryan A. (Technical Monitor)

2002-01-01

We present a novel computational method for automatic assignment of protein domains from structural data. At the core of our algorithm lies a recently proposed clustering technique that has been very successful for image-partitioning applications. This grap.,l-theory based clustering method uses the notion of a normalized cut to partition. an undirected graph into its strongly-connected components. Computer implementation of our method tested on the standard comparison set of proteins from the literature shows a high success rate (84%), better than most existing alternative In addition, several other features of our algorithm, such as reliance on few adjustable parameters, linear run-time with respect to the size of the protein and reduced complexity compared to other graph-theory based algorithms, would make it an attractive tool for structural biologists.

Strongly interacting dynamics beyond the standard model on a space-time lattice.

PubMed

Lucini, Biagio

2010-08-13

Strong theoretical arguments suggest that the Higgs sector of the standard model of electroweak interactions is an effective low-energy theory, with a more fundamental theory expected to emerge at an energy scale of the order of a teraelectronvolt. One possibility is that the more fundamental theory is strongly interacting and the Higgs sector is given by the low-energy dynamics of the underlying theory. I review recent works aimed at determining observable quantities by numerical simulations of strongly interacting theories proposed in the literature to explain the electroweak symmetry-breaking mechanism. These investigations are based on Monte Carlo simulations of the theory formulated on a space-time lattice. I focus on the so-called minimal walking technicolour scenario, an SU(2) gauge theory with two flavours of fermions in the adjoint representation. The emerging picture is that this theory has an infrared fixed point that dominates the large-distance physics. I shall discuss the first numerical determinations of quantities of phenomenological interest for this theory and analyse future directions of quantitative studies of strongly interacting theories beyond the standard model with lattice techniques. In particular, I report on a finite size scaling determination of the chiral condensate anomalous dimension gamma, for which 0.05 < or = gamma < or = 0.25.

Nonlinear microrheology of dense colloidal suspensions: A mode-coupling theory

NASA Astrophysics Data System (ADS)

Gazuz, I.; Fuchs, M.

2013-03-01

A mode-coupling theory for the motion of a strongly forced probe particle in a dense colloidal suspension is presented. Starting point is the Smoluchowski equation for N bath and a single probe particle. The probe performs Brownian motion under the influence of a strong constant and uniform external force Fex. It is immersed in a dense homogeneous bath of (different) particles also performing Brownian motion. Fluid and glass states are considered; solvent flow effects are neglected. Based on a formally exact generalized Green-Kubo relation, mode coupling approximations are performed and an integration through transients approach applied. A microscopic theory for the nonlinear velocity-force relations of the probe particle in a dense fluid and for the (de-) localized probe in a glass is obtained. It extends the mode coupling theory of the glass transition to strongly forced tracer motion and describes active microrheology experiments. A force threshold is identified which needs to be overcome to pull the probe particle free in a glass. For the model of hard sphere particles, the microscopic equations for the threshold force and the probability density of the localized probe are solved numerically. Neglecting the spatial structure of the theory, a schematic model is derived which contains two types of bifurcation, the glass transition and the force-induced delocalization, and which allows for analytical and numerical solutions. We discuss its phase diagram, forcing effects on the time-dependent correlation functions, and the friction increment. The model was successfully applied to simulations and experiments on colloidal hard sphere systems [Gazuz , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.102.248302 102, 248302 (2009)], while we provide detailed information on its derivation and general properties.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avakian, Harut; Pisano, Silvia

The Deep Inelastic Scattering (DIS) proved to be a great tool in testing of the theory of strong in- teractions. Semi-Inclusive DIS (SIDIS), with detection of an additional hadron allowed first stud- ies of 3D structure of the nucleon, moving the main focus from testing the QCD to understanding of strong interactions and quark gluon dynamics to address a number of puzzles accumulated in recent years. Detection of two hadrons in SIDIS, which is even more complicated, provides ac- cess to details of quark gluon interactions inaccessible in single-hadron SIDIS, providing a new avenue to study the complex nucleon structure.more » Large acceptance of the CLAS detector at Jef- ferson Lab, allowing detection of two hadrons, produced back-to-back (b2b) in the current and target fragmentation regions, provides a unique possibility to study the nucleon structure in target fragmentation region, and correlations of target and current fragmentation regions« less

An experimental test of a fundamental food web motif.

PubMed

Rip, Jason M K; McCann, Kevin S; Lynn, Denis H; Fawcett, Sonia

2010-06-07

Large-scale changes to the world's ecosystem are resulting in the deterioration of biostructure-the complex web of species interactions that make up ecological communities. A difficult, yet crucial task is to identify food web structures, or food web motifs, that are the building blocks of this baroque network of interactions. Once identified, these food web motifs can then be examined through experiments and theory to provide mechanistic explanations for how structure governs ecosystem stability. Here, we synthesize recent ecological research to show that generalist consumers coupling resources with different interaction strengths, is one such motif. This motif amazingly occurs across an enormous range of spatial scales, and so acts to distribute coupled weak and strong interactions throughout food webs. We then perform an experiment that illustrates the importance of this motif to ecological stability. We find that weak interactions coupled to strong interactions by generalist consumers dampen strong interaction strengths and increase community stability. This study takes a critical step by isolating a common food web motif and through clear, experimental manipulation, identifies the fundamental stabilizing consequences of this structure for ecological communities.

Long-range dipolar order and dispersion forces in polar liquids

NASA Astrophysics Data System (ADS)

Besford, Quinn Alexander; Christofferson, Andrew Joseph; Liu, Maoyuan; Yarovsky, Irene

2017-11-01

Complex solvation phenomena, such as specific ion effects, occur in polar liquids. Interpretation of these effects in terms of structure and dispersion forces will lead to a greater understanding of solvation. Herein, using molecular dynamics, we probe the structure of polar liquids through specific dipolar pair correlation functions that contribute to the potential of mean force that is "felt" between thermally rotating dipole moments. It is shown that unique dipolar order exists at separations at least up to 20 Å for all liquids studied. When the structural order is compared with a dipolar dispersion force that arises from local co-operative enhancement of dipole moments, a strong agreement is found. Lifshitz theory of dispersion forces was compared with the structural order, where the theory is validated for all liquids that do not have significant local dipole correlations. For liquids that do have significant local dipole correlations, specifically liquid water, Lifshitz theory underestimates the dispersion force by a factor of 5-10, demonstrating that the force that leads to the increased structure in liquid water is missed by Lifshitz theory of van der Waals forces. We apply similar correlation functions to an ionic aqueous system, where long-range order between water's dipole moment and a single chloride ion is found to exist at 20 Å of separation, revealing a long-range perturbation of water's structure by an ion. Furthermore, we found that waters within the 1st, 2nd, and 3rd solvation shells of a chloride ion exhibit significantly enhanced dipolar interactions, particularly with waters at larger distances of separation. Our results provide a link between structures, dispersion forces, and specific ion effects, which may lead to a more robust understanding of solvation.

Dimerization in honeycomb Na2RuO3 under pressure: a DFT study

NASA Astrophysics Data System (ADS)

Gazizova, D. D.; Ushakov, A. V.; Streltsov, S. V.

2018-04-01

The structural properties of Na2RuO3 under pressure are studied using density functional theory within the nonmagnetic generalized gradient approximation (GGA). We found that one may expect a structural transition at ˜3 GPa. This structure at the high-pressure phase is exactly the same as the low-temperature structure of Li2RuO3 (at ambient pressure) and is characterized by the P21/m space group. Ru ions form dimers in this phase and one may expect strong modification of the electronic and magnetic properties in Na2RuO3 at pressure higher than 3 GPa.

Aspects of Superconformal Field Theories

NASA Astrophysics Data System (ADS)

Gadde, Abhijit

Recently, a lot of progress has been made towards understanding the strongly coupled supersymmetric quantum gauge theories. The problem of strong coupling for SU(N) gauge theories can be formulated in two separate regimes of interest, one at finite N and the other at large N in 't Hooft limit. In the first case electric/magnetic duality also called S-duality and in the second, AdS/CFT duality map the strongly coupled problem to a weakly coupled one. Both of the dualities have been well understood in the maximally supersymmetric 4 d gauge theory, the N = 4 super Yang-Mills. In this thesis, as a natural next step, we focus on the strong coupling behavior in N = 2 supersymmetric gauge theories.

A density functional theory study of the magnetic exchange coupling in dinuclear manganese(II) inverse crown structures.

PubMed

Vélez, Ederley; Alberola, Antonio; Polo, Víctor

2009-12-17

The magnetic exchange coupling constants between two Mn(II) centers for a set of five inverse crown structures have been investigated by means of a methodology based on broken-symmetry unrestricted density functional theory. These novel and highly unstable compounds present superexchange interactions between two Mn centers, each one with S = 5/2 through anionic "guests" such as oxygen, benzene, or hydrides or through the cationic ring formed by amide ligands and alkali metals (Na, Li). Magnetic exchange couplings calculated at B3LYP/6-31G(d,p) level yield strong antiferromagnetic couplings for compounds linked via an oxygen atom or hydride and very small antiferromagnetic couplings for those linked via a benzene molecule, deprotonated in either 1,4- or 1,3- positions. Analysis of the magnetic orbitals and spin polarization maps provide an understanding of the exchange mechanism between the Mn centers. The dependence of J with respect to 10 different density functional theory potentials employed and the basis set has been analyzed.

Aperture averaging in strong oceanic turbulence

NASA Astrophysics Data System (ADS)

Gökçe, Muhsin Caner; Baykal, Yahya

2018-04-01

Receiver aperture averaging technique is employed in underwater wireless optical communication (UWOC) systems to mitigate the effects of oceanic turbulence, thus to improve the system performance. The irradiance flux variance is a measure of the intensity fluctuations on a lens of the receiver aperture. Using the modified Rytov theory which uses the small-scale and large-scale spatial filters, and our previously presented expression that shows the atmospheric structure constant in terms of oceanic turbulence parameters, we evaluate the irradiance flux variance and the aperture averaging factor of a spherical wave in strong oceanic turbulence. Irradiance flux variance variations are examined versus the oceanic turbulence parameters and the receiver aperture diameter are examined in strong oceanic turbulence. Also, the effect of the receiver aperture diameter on the aperture averaging factor is presented in strong oceanic turbulence.

Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.

2013-02-01

It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The resultsmore » show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.« less

Education and black-white interracial marriage.

PubMed

Gullickson, Aaron

2006-11-01

This article examines competing theoretical claims regarding how an individual's education will affect his or her likelihood of interracial marriage. I demonstrate that prior models of interracial marriage have failed to adequately distinguish the joint and marginal effects of education on interracial marriage and present a model capable of distinguishing these effects. I test this model on black-white interracial marriages using 1980, 1990, and 2000 U.S. census data. The results reveal partial support for status exchange theory within black male-white female unions and strong isolation of lower-class blacks from the interracial marriage market. Structural assimilation theory is not supported because the educational attainment of whites is not related in any consistent fashion to the likelihood of interracial marriage. The strong isolation of lower-class blacks from the interracial marriage market has gone unnoticed in prior research because of the failure of prior methods to distinguish joint and marginal effects.

Combinatorial neural codes from a mathematical coding theory perspective.

PubMed

Curto, Carina; Itskov, Vladimir; Morrison, Katherine; Roth, Zachary; Walker, Judy L

2013-07-01

Shannon's seminal 1948 work gave rise to two distinct areas of research: information theory and mathematical coding theory. While information theory has had a strong influence on theoretical neuroscience, ideas from mathematical coding theory have received considerably less attention. Here we take a new look at combinatorial neural codes from a mathematical coding theory perspective, examining the error correction capabilities of familiar receptive field codes (RF codes). We find, perhaps surprisingly, that the high levels of redundancy present in these codes do not support accurate error correction, although the error-correcting performance of receptive field codes catches up to that of random comparison codes when a small tolerance to error is introduced. However, receptive field codes are good at reflecting distances between represented stimuli, while the random comparison codes are not. We suggest that a compromise in error-correcting capability may be a necessary price to pay for a neural code whose structure serves not only error correction, but must also reflect relationships between stimuli.

Studies of the Intrinsic Complexities of Magnetotail Ion Distributions: Theory and Observations

NASA Technical Reports Server (NTRS)

Ashour-Abdalla, Maha

1998-01-01

This year we have studied the relationship between the structure seen in measured distribution functions and the detailed magnetospheric configuration. Results from our recent studies using time-dependent large-scale kinetic (LSK) calculations are used to infer the sources of the ions in the velocity distribution functions measured by a single spacecraft (Geotail). Our results strongly indicate that the different ion sources and acceleration mechanisms producing a measured distribution function can explain this structure. Moreover, individual structures within distribution functions were traced back to single sources. We also confirmed the fractal nature of ion distributions.

Structural paradox in submonolayer chlorine coverage on Au(111)

NASA Astrophysics Data System (ADS)

Zheltov, V. V.; Cherkez, V. V.; Andryushechkin, B. V.; Zhidomirov, G. M.; Kierren, B.; Fagot-Revurat, Y.; Malterre, D.; Eltsov, K. N.

2014-05-01

In this work, we present a combined low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT) study of chlorine adsorption on Au(111) at low coverages. Our STM study of Cl/Au(111) system has shown that at submonolayer coverages (θ < 0.1 ML) chlorine atoms form chainlike structures with abnormally short distances of 3.8 Å between them. Our DFT calculations have shown that chlorine atoms can interact with each other through distortion of the substrate and this indirect elastic interaction is strong enough to affect their arrangement in the chainlike structures.

Radial oscillations and stability of compact stars in Eddington-inspired Born-Infeld gravity

NASA Astrophysics Data System (ADS)

Sham, Y.-H.; Lin, L.-M.; Leung, P. T.

2012-09-01

We study the hydrostatic equilibrium structure of compact stars in the Eddington-inspired Born-Infeld gravity recently proposed by Bañados and Ferreira [Phys. Rev. Lett. 105, 011101 (2010)]. We also develop a framework to study the radial perturbations and stability of compact stars in this theory. We find that the standard results of stellar stability still hold in this theory. The frequency square of the fundamental oscillation mode vanishes for the maximum-mass stellar configuration. The dependence of the oscillation mode frequencies on the coupling parameter κ of the theory is also investigated. We find that the fundamental mode is insensitive to the value of κ, while higher-order modes depend more strongly on κ.

Optical Response of Sr2RuO4 Reveals Universal Fermi-Liquid Scaling and Quasiparticles Beyond Landau Theory

NASA Astrophysics Data System (ADS)

Stricker, D.; Mravlje, J.; Berthod, C.; Fittipaldi, R.; Vecchione, A.; Georges, A.; van der Marel, D.

2014-08-01

We report optical measurements demonstrating that the low-energy relaxation rate (1/τ) of the conduction electrons in Sr2RuO4 obeys scaling relations for its frequency (ω) and temperature (T) dependence in accordance with Fermi-liquid theory. In the thermal relaxation regime, 1/τ∝(ℏω)2+(pπkBT)2 with p=2, and ω/T scaling applies. Many-body electronic structure calculations using dynamical mean-field theory confirm the low-energy Fermi-liquid scaling and provide quantitative understanding of the deviations from Fermi-liquid behavior at higher energy and temperature. The excess optical spectral weight in this regime provides evidence for strongly dispersing "resilient" quasiparticle excitations above the Fermi energy.

Some theoretical aspects of boundary layer stability theory

NASA Technical Reports Server (NTRS)

Hall, Philip

1990-01-01

Increased understanding in recent years of boundary layer transition has been made possible by the development of strongly nonlinear stability theories. After some twenty or so years when nonlinear stability theory was restricted to the application of the Stuart-Watson method (or less formal amplitude expansion procedures), there now exist strongly nonlinear theories which can describe processes which have an 0(1) effect on the basic state. These strongly nonlinear theories and their possible role in pushing theoretical understanding of transition ever further into the nonlinear regime are discussed.

Studies of the nucleon structure in back-to-back SIDIS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Avakian, Harut

2016-03-01

The Deep Inelastic Scattering (DIS) proved to be a great tool in testing of the theory of strong interactions, which was a major focus in last decades. Semi-Inclusive DIS (SIDIS), with detection of an additional hadron allowed first studies of 3D structure of the nucleon, moving the main focus from testing the QCD to understanding of strong interactions and quark gluon dynamics to address a number of puzzles accumulated in recent years. Detection of two hadrons in SIDIS, which is even more complicated, provides access to details of quark gluon interactions inaccessible in single-hadron SIDIS, providing a new avenue tomore » study the complex nucleon structure. Large acceptance of the Electron Ion Collider, allowing detection of two hadrons, produced back-to-back in the current and target fragmentation regions, combined with clear separation of two regions, would provide a unique possibility to study the nucleon structure in target fragmentation region, and correlations of target and current fragmentation regions.« less

Strong dynamics and lattice gauge theory

NASA Astrophysics Data System (ADS)

Schaich, David

In this dissertation I use lattice gauge theory to study models of electroweak symmetry breaking that involve new strong dynamics. Electroweak symmetry breaking (EWSB) is the process by which elementary particles acquire mass. First proposed in the 1960s, this process has been clearly established by experiments, and can now be considered a law of nature. However, the physics underlying EWSB is still unknown, and understanding it remains a central challenge in particle physics today. A natural possibility is that EWSB is driven by the dynamics of some new, strongly-interacting force. Strong interactions invalidate the standard analytical approach of perturbation theory, making these models difficult to study. Lattice gauge theory is the premier method for obtaining quantitatively-reliable, nonperturbative predictions from strongly-interacting theories. In this approach, we replace spacetime by a regular, finite grid of discrete sites connected by links. The fields and interactions described by the theory are likewise discretized, and defined on the lattice so that we recover the original theory in continuous spacetime on an infinitely large lattice with sites infinitesimally close together. The finite number of degrees of freedom in the discretized system lets us simulate the lattice theory using high-performance computing. Lattice gauge theory has long been applied to quantum chromodynamics, the theory of strong nuclear interactions. Using lattice gauge theory to study dynamical EWSB, as I do in this dissertation, is a new and exciting application of these methods. Of particular interest is non-perturbative lattice calculation of the electroweak S parameter. Experimentally S ≈ -0.15(10), which tightly constrains dynamical EWSB. On the lattice, I extract S from the momentum-dependence of vector and axial-vector current correlators. I created and applied computer programs to calculate these correlators and analyze them to determine S. I also calculated the masses and other properties of the new particles predicted by these theories. I find S ≳ 0.1 in the specific theories I study. Although this result still disagrees with experiment, it is much closer to the experimental value than is the conventional wisdom S ≳ 0.3. These results encourage further lattice studies to search for experimentally viable strongly-interacting theories of EWSB.

"New People" and "Old Structures": Max Adler and Siegfried Bernfeld on Society, Education and Change

ERIC Educational Resources Information Center

Sunker, Heinz

2005-01-01

This article deals with central issues in the field of theory of education and history of education. The examples of Max Adler and Siegfried Bernfeld show that contemporary debates on education and society, social reproduction of social inequality, and education and social change have been subjects of strong controversies in the first third of the…

Positron annihilation in perovskite superconductors; Theory and experiment

NASA Astrophysics Data System (ADS)

Turchi, P. E. A.; Wachs, A. L.; Jean, Y. C.; Howell, R. H.; Wetzler, K. H.; Fluss, M. J.

1988-06-01

Positron Annihilation Spectroscopy is shown to be of potential value for probing the electronic structure and the changes accompanying the superconducting transition of the new high T c materials. The experimental results of electron-positron momentum distribution for La 2CuO 4 agree with a ligand field approach, suggesting a strong electron localization and the importance of the covalency.

Strong anisotropy effect in an iron-based superconductor CaFe0.882Co0.118AsF

NASA Astrophysics Data System (ADS)

Ma, Yonghui; Ji, Qiucheng; Hu, Kangkang; Gao, Bo; Li, Wei; Mu, Gang; Xie, Xiaoming

2017-07-01

The anisotropy of iron-based superconductors is much smaller than that of the cuprates and that predicted by theoretical calculations. A credible understanding for this experimental fact is still lacking up to now. Here we experimentally study the magnetic-field-angle dependence of electronic resistivity in the superconducting phase of an iron-based superconductor CaFe{}0.882Co{}0.118AsF, and find the strongest anisotropy effect of the upper critical field among the iron-based superconductors based on the framework of Ginzburg-Landau theory. The evidence of the energy band structure and charge density distribution from electronic structure calculations demonstrates that the observed strong anisotropic effect mainly comes from the strong ionic bonding in between the ions of Ca2+ and F-, which weakens the interlayer coupling between the layers of FeAs and CaF. This finding provides a significant insight into the nature of the experimentally-observed strong anisotropic effect of electronic resistivity, and also paves the way for designing exotic two-dimensional artificial unconventional superconductors in the future.

Dimensionality and entropy of spontaneous and evoked rate activity

NASA Astrophysics Data System (ADS)

Engelken, Rainer; Wolf, Fred

Cortical circuits exhibit complex activity patterns both spontaneously and evoked by external stimuli. Finding low-dimensional structure in population activity is a challenge. What is the diversity of the collective neural activity and how is it affected by an external stimulus? Using concepts from ergodic theory, we calculate the attractor dimensionality and dynamical entropy production of these networks. We obtain these two canonical measures of the collective network dynamics from the full set of Lyapunov exponents. We consider a randomly-wired firing-rate network that exhibits chaotic rate fluctuations for sufficiently strong synaptic weights. We show that dynamical entropy scales logarithmically with synaptic coupling strength, while the attractor dimensionality saturates. Thus, despite the increasing uncertainty, the diversity of collective activity saturates for strong coupling. We find that a time-varying external stimulus drastically reduces both entropy and dimensionality. Finally, we analytically approximate the full Lyapunov spectrum in several limiting cases by random matrix theory. Our study opens a novel avenue to characterize the complex dynamics of rate networks and the geometric structure of the corresponding high-dimensional chaotic attractor. received funding from Evangelisches Studienwerk Villigst, DFG through CRC 889 and Volkswagen Foundation.

Non-enzymatic glucose sensing properties of MoO3 nanorods: experimental and density functional theory investigations

NASA Astrophysics Data System (ADS)

Sharma, Maneesha; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

2017-11-01

We report the growth of monoclinic MoO3 nanorods by a simple and highly reproducible hydrothermal method. Structural and morphological studies provide significant insights about the phase and crystalline structure of the synthesized samples. Further, the non-enzymatic glucose sensing properties were investigated and the MoO3 nanorods exhibited a sensitivity of 15.4 µA µM-1 cm-2 in the 5-175 µM linear range. Also, a quick response time of 8 s towards glucose molecules was observed, exhibiting an excellent electrochemical activity. We have also performed density functional theory (DFT) simulations to qualitatively support our experimental observations by investigating the interactions and charge-transfer mechanism of glucose on MoO3. There is a strong interaction between glucose and the MoO3 surface due to charge transfer from a bonded O atom of glucose to a Mo atom of MoO3 resulting in a strong hybridization between the p orbital of O and d orbital of Mo. Thus, the MoO3 nanorod-based electrodes are found to be good glucose sensing materials for practical industrial applications.

Role of theory of mind and executive function in explaining social intelligence: a structural equation modeling approach.

PubMed

Yeh, Zai-Ting

2013-01-01

Social intelligence is the ability to understand others and the social context effectively and thus to interact with people successfully. Research has suggested that the theory of mind (ToM) and executive function may play important roles in explaining social intelligence. The specific aim of the present study was to test with structural equation modeling (SEM) the hypothesis that performance on ToM tasks is more associated with social intelligence in the elderly than is performance on executive functions. One hundred and seventy-seven participants (age 56-96) completed ToM, executive function, and other basic cognition tasks, and were rated with social intelligence scales. The SEM results showed that ToM and executive function were strongly correlated (0.54); however, only the path coefficient from ToM to social intelligence, and not from executive function, was significant (0.37). ToM performance, but not executive function, was strongly correlated with social intelligence among elderly individuals. ToM and executive function might play different roles in social behavior during normal aging; however, based on the present results, it is possible that ToM might play an important role in social intelligence.

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Crossover from weak to strong localization in quasi-1D = conductors.

NASA Astrophysics Data System (ADS)

Gershenson, M. E.; Khavin, Y. B.; Mikhalchuk, A. G.; Bozler, H. M.; Bogdanov, A. L.

1997-03-01

A crossover from weak localization (WL) to strong localization (SL) with decreasing temperature has been observed in the resistance of quasi-1D channels in Si delta-doped GaAs structures. The crossover occurs when the phase-breaking length becomes comparable to the localization length. In the SL regime, an activation temperature dependence R(T) is observed. The activation energy is very close to the spacing between the energy levels of the localized electrons within the localization domain. The activation energy decreases by half in strong magnetic fields, as a result, an exponentially strong negative magnetoresistance is developed. All the features of the magnetoresistance in the SL regime are in good agreement with the theory of doubling of the localization length in quasi-1D conductors in strong fields. The magnetoresistance provides a direct measurement of the localization length. Supported by RNFBR, INTAS 943862, and NSF DRM-9623716 (A.G.M. and H.M.B.)

Quantum mechanical reaction probability of triplet ketene at the multireference second-order perturbation level of theory.

PubMed

Ogihara, Yusuke; Yamamoto, Takeshi; Kato, Shigeki

2010-09-23

Triplet ketene exhibits a steplike structure in the experimentally observed dissociation rates, but its mechanism is still unknown despite many theoretical efforts in the past decades. In this paper we revisit this problem by quantum mechanically calculating the reaction probability with multireference-based electronic structure theory. Specifically, we first construct an analytical potential energy surface of triplet state by fitting it to about 6000 ab initio energies computed at the multireference second-order Mller-Plesset perturbation (MRMP2) level. We then evaluate the cumulative reaction probability by using the transition state wave packet method together with an adiabatically constrained Hamiltonian. The result shows that the imaginary barrier frequency on the triplet surface is 328i cm-1, which is close to the CCSD(T) result (321i cm-1) but is likely too large for reproducing the experimentally observed steps. Indeed, our calculated reaction probability exhibits no signature of steps, reflecting too strong tunneling effect along the reaction coordinate. Nevertheless, it is emphasized that the flatness of the potential profile in the transition-state region (which governs the degree of tunneling) depends strongly on the level of electronic structure calculation, thus leaving some possibility that the use of more accurate theories might lead to the observed steps. We also demonstrate that the triplet potential surface differs significantly between the CASSCF and MRMP2 results, particularly in the transition-state region. This fact seems to require more attention when studying the "nonadiabatic" scenario for the steps, in which the crossing seam between S0 and T1 surfaces is assumed to play a central role.

Multiscale structure, interfacial cohesion, adsorbed layers, miscibility and properties in dense polymer-particle mixtures

NASA Astrophysics Data System (ADS)

Schweizer, Ken

2012-02-01

A major goal in polymer nanocomposite research is to understand and predict how the chemical and physical nature of individual polymers and nanoparticles, and thermodynamic state (temperature, composition, solvent dilution, filler loading), determine bulk assembly, miscibility and properties. Microscopic PRISM theory provides a route to this goal for equilibrium disordered mixtures. A major prediction is that by manipulating the net polymer-particle interfacial attraction, miscibility is realizable via the formation of thin thermodynamically stable adsorbed layers, which, however, are destroyed by entropic depletion and bridging attraction effects if interface cohesion is too weak or strong, respectively. This and related issues are quantitatively explored for miscible mixtures of hydrocarbon polymers, silica nanospheres, and solvent using x-ray scattering, neutron scattering and rheology. Under melt conditions, quantitative agreement between theory and silica scattering experiments is achieved under both steric stabilization and weak depletion conditions. Using contrast matching neutron scattering to characterize the collective structure factors of polymers, particles and their interface, the existence and size of adsorbed polymer layers, and their consequences on microstructure, is determined. Failure of the incompressible RPA, accuracy of PRISM theory, the nm thickness of adsorbed layers, and qualitative sensitivity of the bulk modulus to interfacial cohesion and particle size are demonstrated for concentrated PEO-silica-ethanol nanocomposites. Temperature-dependent complexity is discovered when water is the solvent, and nonequilibrium effects emerge for adsorbing entangled polymers that strongly impact structure. By varying polymer chemistry, the effect of polymer-particle attraction on the intrinsic viscosity is explored with striking non-classical effects observed. This work was performed in collaboration with S.Y.Kim, L.M.Hall, C.Zukoski and B.Anderson.

Electronic properties of bilayer graphenes strongly coupled to interlayer stacking and an external field

DOE PAGES

Park, Changwon; Ryou, Junga; Hong, Suklyun; ...

2015-07-02

Bilayer graphene (BLG) with a tunable band gap appears interesting as an alternative to graphene for practical applications; thus, its transport properties are being actively pursued. Using density functional theory and perturbation analysis, we investigated, under an external electric field, the electronic properties of BLG in various stackings relevant to recently observed complex structures. We established the first phase diagram summarizing the stacking-dependent gap openings of BLG for a given field. Lastly, we further identified high-density midgap states, localized on grain boundaries, even under a strong field, which can considerably reduce the overall transport gap.

A Multi-wavenumber Theory for Eddy Diffusivities: Applications to the DIMES Region

NASA Astrophysics Data System (ADS)

Chen, R.; Gille, S. T.; McClean, J.; Flierl, G.; Griesel, A.

2014-12-01

Climate models are sensitive to the representation of ocean mixing processes. This has motivated recent efforts to collect observations aimed at improving mixing estimates and parameterizations. The US/UK field program Diapycnal and Isopycnal Mixing Experiment in the Southern Ocean (DIMES), begun in 2009, is providing such estimates upstream of and within the Drake Passage. This region is characterized by topography, and strong zonal jets. In previous studies, mixing length theories, based on the assumption that eddies are dominated by a single wavenumber and phase speed, were formulated to represent the estimated mixing patterns in jets. However, in spite of the success of the single wavenumber theory in some other scenarios, it does not effectively predict the vertical structures of observed eddy diffusivities in the DIMES area. Considering that eddy motions encompass a wide range of wavenumbers, which all contribute to mixing, in this study we formulated a multi-wavenumber theory to predict eddy mixing rates. We test our theory for a domain encompassing the entire Southern Ocean. We estimated eddy diffusivities and mixing lengths from one million numerical floats in a global eddying model. These float-based mixing estimates were compared with the predictions from both the single-wavenumber and the multi-wavenumber theories. Our preliminary results in the DIMES area indicate that, compared to the single-wavenumber theory, the multi-wavenumber theory better predicts the vertical mixing structures in the vast areas where the mean flow is weak; however in the intense jet region, both theories have similar predictive skill.

Star products on graded manifolds and α′-corrections to Courant algebroids from string theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Deser, Andreas, E-mail: andreas.deser@itp.uni-hannover.de

2015-09-15

Courant algebroids, originally used to study integrability conditions for Dirac structures, have turned out to be of central importance to study the effective supergravity limit of string theory. The search for a geometric description of T-duality leads to Double Field Theory (DFT), whose gauge algebra is governed by the C-bracket, a generalization of the Courant bracket in the sense that it reduces to the latter by solving a specific constraint. Recently, in DFT deformations of the C-bracket and O(d, d)-invariant bilinear form to first order in the closed string sigma model coupling, α′ were derived by analyzing the transformation propertiesmore » of the Neveu-Schwarz B-field. By choosing a particular Poisson structure on the Drinfel’d double corresponding to the Courant algebroid structure of the generalized tangent bundle, we are able to interpret the C-bracket and bilinear form in terms of Poisson brackets. As a result, we reproduce the α′-deformations for a specific solution to the strong constraint of DFT as expansion of a graded version of the Moyal-Weyl star product.« less

Learning bias, cultural evolution of language, and the biological evolution of the language faculty.

PubMed

Smith, Kenny

2011-04-01

The biases of individual language learners act to determine the learnability and cultural stability of languages: learners come to the language learning task with biases which make certain linguistic systems easier to acquire than others. These biases are repeatedly applied during the process of language transmission, and consequently should effect the types of languages we see in human populations. Understanding the cultural evolutionary consequences of particular learning biases is therefore central to understanding the link between language learning in individuals and language universals, common structural properties shared by all the world’s languages. This paper reviews a range of models and experimental studies which show that weak biases in individual learners can have strong effects on the structure of socially learned systems such as language, suggesting that strong universal tendencies in language structure do not require us to postulate strong underlying biases or constraints on language learning. Furthermore, understanding the relationship between learner biases and language design has implications for theories of the evolution of those learning biases: models of gene-culture coevolution suggest that, in situations where a cultural dynamic mediates between properties of individual learners and properties of language in this way, biological evolution is unlikely to lead to the emergence of strong constraints on learning.

Field testing, refinement, and psychometric evaluation of a new measure of quality of care for assisted living.

PubMed

Rantz, Marilyn J; Aud, Myra A; Zwygart-Stauffacher, Mary; Mehr, David R; Petroski, Gregory F; Owen, Steven V; Madsen, Richard W; Flesner, Marcia; Conn, Vicki; Maas, Meridean

2008-01-01

Field test results are reported for the Observable Indicators of Nursing Home Care Quality Instrument-Assisted Living Version, an instrument designed to measure the quality of care in assisted living facilities after a brief 30-minute walk-through. The OIQ-AL was tested in 207 assisted-living facilities in two states using classical test theory, generalizability theory, and exploratory factor analysis. The 34-item scale has a coherent six-factor structure that conceptually describes the multidimensional concept of care quality in assisted living. The six factors can be logically clustered into process (Homelike and Caring, 21 items) and structure (Access and Choice; Lighting; Plants and Pets; Outdoor Spaces) subscales and for a total quality score. Classical test theory results indicate most subscales and the total quality score from the OIQ-AL have acceptable interrater, test-retest, and strong internal consistency reliabilities. Generalizability theory analyses reveal that dependability of scores from the instrument are strong, particularly by including a second observer who conducts a site visit and independently completes an instrument, or by a single observer conducting two site visits and completing instruments during each visit. Scoring guidelines based on the total sample of observations (N = 358) help guide those who want to use the measure to interpret both subscale and total scores. Content validity was supported by two expert panels of people experienced in the assisted-living field, and a content validity index calculated for the first version of the scale is high (3.43 on a four-point scale). The OIQ-AL gives reliable and valid scores for researchers, and may be useful for consumers, providers, and others interested in measuring quality of care in assisted-living facilities.

Near-Surface Effects of Free Atmosphere Stratification in Free Convection

NASA Astrophysics Data System (ADS)

Mellado, Juan Pedro; van Heerwaarden, Chiel C.; Garcia, Jade Rachele

2016-04-01

The effect of a linear stratification in the free atmosphere on near-surface properties in a free convective boundary layer (CBL) is investigated by means of direct numerical simulation. We consider two regimes: a neutral stratification regime, which represents a CBL that grows into a residual layer, and a strong stratification regime, which represents the equilibrium (quasi-steady) entrainment regime. We find that the mean buoyancy varies as z^{-1/3}, in agreement with classical similarity theory. However, the root-mean-square (r.m.s.) of the buoyancy fluctuation and the r.m.s. of the vertical velocity vary as z^{-0.45} and ln z, respectively, both in disagreement with theory. These scaling laws are independent of the stratification regime, but the depth over which they are valid depends on the stratification. In the strong stratification regime, this depth is about 20 to 25 % of the CBL depth instead of the commonly used 10 %, which we only observe under neutral conditions. In both regimes, the near-surface flow structure can be interpreted as a hierarchy of circulations attached to the surface. Based on this structure, we define a new near-surface layer in free convection, the plume-merging layer, that is conceptually different from the constant-flux layer. The varying depth of the plume-merging layer depending on the stratification accounts for the varying depth of validity of the scaling laws. These findings imply that the buoyancy transfer law needed in mixed-layer and single-column models is well described by the classical similarity theory, independent of the stratification in the free atmosphere, even though other near-surface properties, such as the r.m.s. of the buoyancy fluctuation and the r.m.s. of the vertical velocity, are inconsistent with that theory.

A combined theoretical and Cambridge Structural Database study of π-hole pnicogen bonding complexes between electron rich molecules and both nitro compounds and inorganic bromides (YO2Br, Y = N, P, and As).

PubMed

Bauzá, Antonio; Ramis, Rafael; Frontera, Antonio

2014-04-17

Quantum calculations at the DFT-D3/def2-TZVPD level of theory have been used to examine complexes between O2YBr (Y═N, P, and As) molecules and several Lewis bases, that is, NH3, H2O, and HF. The interactions of the lone pair of the ammonia, water, and hydrogen fluoride with the σ-hole and π-hole of O2YBr molecules have been considered. In general, the complexes where the Lewis base lone pair interacts with the π-hole are more favorable than those with σ-hole. The nature of the interactions has been characterized with the Bader theory of atoms in molecules (AIM). We have also studied the ability of trifluoronitromethane and nitromethane to interact with anions using their π-hole along with an analysis the Cambridge Structural Database. We have found a large number of hits that provide strong experimental support for ability of the nitryl (-NO2) group to interact with anions and Lewis bases. In some X-ray structures, the π-hole interaction is crucial in the crystal packing and has a strong influence in the solid state architecture of the complexes. Finally, due to the relevance in atmospheric chemistry, we have studied noncovalent σ/π-hole complexes of nitryl bromide with ozone.

Density-functional theory for internal magnetic fields

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

Structure, function and carcinogenicity of metabolites of methylated and non-methylated polycyclic aromatic hydrocarbons: a comprehensive review.

PubMed

Flesher, James W; Lehner, Andreas F

2016-01-01

The Unified Theory of PAH Carcinogenicity accommodates the activities of methylated and non-methylated polycyclic aromatic hydrocarbons (PAHs) and states that substitution of methyl groups on meso-methyl substituted PAHs with hydroxy, acetoxy, chloride, bromide or sulfuric acid ester groups imparts potent cancer producing properties. It incorporates specific predictions from past researchers on the mechanism of carcinogenesis by methyl-substituted hydrocarbons, including (1) requirement for metabolism to an ArCH2X type structure where X is a good leaving group and (2) biological substitution of a meso-methyl group at the most reactive center in non-methylated hydrocarbons. The Theory incorporates strong inferences of Fieser: (1) The mechanism of carcinogenesis involves a specific metabolic substitution of a hydrocarbon at its most reactive center and (2) Metabolic elimination of a carcinogen is a detoxifying process competitive with that of carcinogenesis and occurring by a different mechanism. According to this outlook, chemical or biochemical substitution of a methyl group at the reactive meso-position of non-methylated hydrocarbons is the first step in the mechanism of carcinogenesis for most, if not all, PAHs and the most potent metabolites of PAHs are to be found among the meso methyl-substituted hydrocarbons. Some PAHs and their known or potential metabolites and closely related compounds have been tested in rats for production of sarcomas at the site of subcutaneous injection and the results strongly support the specific predictions of the Unified Theory.

Structure of neutron star crusts from new Skyrme effective interactions constrained by chiral effective field theory

NASA Astrophysics Data System (ADS)

Lim, Yeunhwan; Holt, Jeremy W.

2017-06-01

We investigate the structure of neutron star crusts, including the crust-core boundary, based on new Skyrme mean field models constrained by the bulk-matter equation of state from chiral effective field theory and the ground-state energies of doubly-magic nuclei. Nuclear pasta phases are studied using both the liquid drop model as well as the Thomas-Fermi approximation. We compare the energy per nucleon for each geometry (spherical nuclei, cylindrical nuclei, nuclear slabs, cylindrical holes, and spherical holes) to obtain the ground state phase as a function of density. We find that the size of the Wigner-Seitz cell depends strongly on the model parameters, especially the coefficients of the density gradient interaction terms. We employ also the thermodynamic instability method to check the validity of the numerical solutions based on energy comparisons.

Potassium-induced effect on structure and chemical activity of Cu xO/Cu(111) (x≤2) surface: A combined scanning tunneling microscopy and density functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Ping; An, Wei; Stacchiola, Dario

2015-10-16

Potassium (K) plays an essential role in promoting catalytic reaction in many established industrial catalytic processes. Here, we report a combined study using scanning tunneling microscopy (STM) and density functional theory (DFT) in understanding the effect of depositing K on the atomic and electronic structures as well as chemical activities of Cu xO/Cu(111) (x≤2). The DFT calculations observe a pseudomorphic growth of K on Cu xO/Cu(111) up to 0.19 monolayer (ML) of coverage, where K binds the surface via strong ionic interaction with chemisorbed oxygen and the relatively weak electrostatic interactions with copper ions, lower and upper oxygen on themore » Cu xO rings. The simulated STM pattern based on the DFT results agrees well with the experimental observations. The deposited K displays great impact on the surface electronic structure of Cu xO/Cu(111), which induces significant reduction in work function and leads to a strong electron polarization on the surface. The promotion of K on the surface binding properties is selective. It varies depending on the nature of adsorbates. According to our results, K has little effect on surface acidity, while it enhances the surface basicity significantly. As a consequence, the presence of K does not help for CO adsorption on Cu xO/Cu(111), but being able to accelerate the activation of CO 2. Thus, such promotion strongly depends on the combinations from both geometric and electronic effects. Our results highlight the origin of promoting effect of alkalis in the design of catalysts for the complex reactions.« less

Self-assembled monolayer structures of hexadecylamine on Cu surfaces: density-functional theory.

PubMed

Liu, Shih-Hsien; Balankura, Tonnam; Fichthorn, Kristen A

2016-12-07

We used dispersion-corrected density-functional theory to probe possible structures for adsorbed layers of hexadecylamine (HDA) on Cu(100) and Cu(111). HDA forms self-assembled layers on these surfaces, analogous to alkanethiols on various metal surfaces, and it binds by donating electrons in the amine group to the Cu surface atoms, consistent with experiment. van der Waals interactions between the alkyl tails of HDA molecules are stronger than the interaction between the amine group and the Cu surfaces. Strong HDA-tail interactions lead to coverage-dependent tilting of the HDA layers, such that the tilt angle is larger for lower coverages. At full monolayer coverage, the energetically preferred binding configuration for HDA on Cu(100) is a (5 × 3) pattern - although we cannot rule out incommensurate structures - while the pattern is preferred on Cu(111). A major motivation for this study is to understand the experimentally observed capability of HDA as a capping agent for producing {100}-faceted Cu nanocrystals. Consistent with experiment, we find that HDA binds more strongly to Cu(100) than to Cu(111). This strong binding stems from the capability of HDA to form more densely packed layers on Cu(100), which leads to stronger HDA-tail interactions, as well as the stronger binding of the amine group to Cu(100). We estimate the surface energies of HDA-covered Cu(100) and Cu(111) surfaces and find that these surfaces are nearly isoenergetic. By drawing analogies to previous theoretical work, it seems likely that HDA-covered Cu nanocrystals could have kinetic shapes that primarily express {100} facets, as is seen experimentally.

The Model of Complex Structure of Quark

NASA Astrophysics Data System (ADS)

Liu, Rongwu

2017-09-01

In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

[Taxonomic theory for non-classical systematics].

PubMed

Pavlinov, I Ia

2012-01-01

Outlined briefly are basic principles of construing general taxonomic theory for biological systematics considered in the context of non-classical scientific paradigm. The necessity of such kind of theory is substantiated, and some key points of its elaboration are exposed: its interpretation as a framework concept for the partial taxonomic theories in various schools of systematics; elaboration of idea of cognitive situation including three interrelated components, namely subject, object, and epistemic ones; its construing as a content-wisely interpreted quasi-axiomatics, with strong structuring of its conceptual space including demarcation between axioms and inferring rules; its construing as a "conceptual pyramid" of concepts of various levels of generality; inclusion of a basic model into definition of the taxonomic system (classification) regulating its content. Two problems are indicated as fundamental: definition of taxonomic diversity as a subject domain for the systematics as a whole; definition of onto-epistemological status of taxonomic system (classification) in general and of taxa in particular.

Electrical double layers and differential capacitance in molten salts from density functional theory

DOE PAGES

Frischknecht, Amalie L.; Halligan, Deaglan O.; Parks, Michael L.

2014-08-05

Classical density functional theory (DFT) is used to calculate the structure of the electrical double layer and the differential capacitance of model molten salts. The DFT is shown to give good qualitative agreement with Monte Carlo simulations in the molten salt regime. The DFT is then applied to three common molten salts, KCl, LiCl, and LiKCl, modeled as charged hard spheres near a planar charged surface. The DFT predicts strong layering of the ions near the surface, with the oscillatory density profiles extending to larger distances for larger electrostatic interactions resulting from either lower temperature or lower dielectric constant. Inmore » conclusion, overall the differential capacitance is found to be bell-shaped, in agreement with recent theories and simulations for ionic liquids and molten salts, but contrary to the results of the classical Gouy-Chapman theory.« less

Electronic structures of WAlO(y) and WAlO(y)(-) (y = 2-4) determined by anion photoelectron spectroscopy and density functional theory calculations.

PubMed

Mann, Jennifer E; Waller, Sarah E; Jarrold, Caroline Chick

2012-07-28

The anion photoelectron spectra of WAlO(y)(-) (y = 2-4) are presented and assigned based on results of density functional theory calculations. The WAlO(2)(-) and WAlO(3)(-) spectra are both broad, with partially resolved vibrational structure. In contrast, the WAlO(4)(-) spectrum features well-resolved vibrational structure with contributions from three modes. There is reasonable agreement between experiment and theory for all oxides, and calculations are in particular validated by the near perfect agreement between the WAlO(4)(-) photoelectron spectrum and a Franck-Condon simulation based on computationally determined spectroscopic parameters. The structures determined from this study suggest strong preferential W-O bond formation, and ionic bonding between Al(+) and WO(y)(-2) for all anions. Neutral species are similarly ionic, with WAlO(2) and WAlO(3) having electronic structure that suggests Al(+) ionically bound to WO(y)(-) and WAlO(4) being described as Al(+2) ionically bound to WO(4)(-2). The doubly-occupied 3sp hybrid orbital localized on the Al center is energetically situated between the bonding O-local molecular orbitals and the anti- or non-bonding W-local molecular orbitals. The structures determined in this study are very similar to structures recently determined for the analogous MoAlO(y)(-)/MoAlO(y) cluster series, with subtle differences found in the electronic structures [S. E. Waller, J. E. Mann, E. Hossain, M. Troyer, and C. C. Jarrold, J. Chem. Phys. 137, 024302 (2012)].

Continued Analysis on Multiscale Aspects of Tropical Cyclone Formation, Structure Change and Predictability in the Western North Pacific Region as Part of the TCS08 DRI

DTIC Science & Technology

2012-09-30

Atmospheric Administration. The published paper was entitled “Structure of the Eye and Eyewall of Hurricane Hugo (1989) and was published in Mon. Wea. Rev., 136, 1237-1259. ...developments in tropical cyclone intensification theory A new paradigm of tropical cyclone intensification and hurricane boundary layer dynamics has been... Hurricane Rita (2005) show strong support for the second spin-up mechanism in the concentric eyewall lifecycle. Didlake and Houze (2011) found a

Strongly contracted canonical transformation theory

NASA Astrophysics Data System (ADS)

Neuscamman, Eric; Yanai, Takeshi; Chan, Garnet Kin-Lic

2010-01-01

Canonical transformation (CT) theory describes dynamic correlation in multireference systems with large active spaces. Here we discuss CT theory's intruder state problem and why our previous approach of overlap matrix truncation becomes infeasible for sufficiently large active spaces. We propose the use of strongly and weakly contracted excitation operators as alternatives for dealing with intruder states in CT theory. The performance of these operators is evaluated for the H2O, N2, and NiO molecules, with comparisons made to complete active space second order perturbation theory and Davidson-corrected multireference configuration interaction theory. Finally, using a combination of strongly contracted CT theory and orbital-optimized density matrix renormalization group theory, we evaluate the singlet-triplet gap of free base porphin using an active space containing all 24 out-of-plane 2p orbitals. Modeling dynamic correlation with an active space of this size is currently only possible using CT theory.

Toward Molecular Engineering of Polymer Glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Freed, Karl F.; Xu, Wen-Sheng; Dudowicz, Jacek B.

Glass formation has been central to fabrication technologies since the dawn of civilization. Glasses not only encompass window panes, the insulation in our homes, the optical fibers supplying our cable TV, and vessels for eating and drinking, but they also include a vast array of ‘‘plastic’’ polymeric materials. Glasses find applications in high technology (e.g., producing microelectronic materials, etc., amorphous semiconductors), and recent advances have created ‘‘plastic metallic glasses’’ that are promising for fabricating everyday structural materials. Many commercially relevant systems, such as microemulsions and colloidal suspensions, have complex molecular structures and thus solidify by glass formation. Despite the importancemore » of understanding the fundamental nature of glass formation for the synthesis of new materials, a predictive molecular theory has been lacking. Much of our understanding of glass formation derives from the analysis of experimental data, a process that has uncovered a number of interesting universal behaviors, namely, relations between properties that are independent of molecular details. However, these empirically derived relations and their limitations remain to be understood on the basis of theories, and, more importantly, there is strong need for theories of the explicit variation with molecular system to enable the rational design and tailoring of new materials. We have recently developed the generalized entropy theory, the only analytic, theory that enables describing the dependence of the properties of glass-formation on monomer molecular structures. These properties include the two central quantities of glass formation, the glass transition temperature and the glass fragility parameter, material dependent properties that govern how a material may be processed (e.g., by extrusion, ink jet, molding, etc.) Our recent works, which are further described below, extend the studies of glass formation in polymer systems to test the theory by directly comparing between the predictions of our generalized entropy theory with experiment and with simulations and to expand the vistas of the theory to describe a wider range of important systems (e.g. glass formation in binary blends and systems with specific interactions) and phenomena that are describable by the generalized entropy theory. In addition, we have addressed longstanding fundamental problems associated with the validity of the Adam-Gibbs theory, one of the underpinnings of the general entropy theory. Theoretical advances to enable describing the properties of glass-formation over a wider class of important polymeric systems, included semi-flexible systems, the more general situation of specific interactions, and more. Our recent work removes the simplest approximation uses the simplest model in which the interaction is approximated by a single, monomer average. Thus, the theory has been extended to allow some variations of the energy parameters between the atoms within the monomers. The theory has also been extended to include all the contributions from chain semi-flexibility. Both projects are extremely difficult, but the payback is that the process of solving the problems developed strong theoretical skills in Dr. Xu, who has recently begun a postdoc position at ORNL. The theory has also been extended to describe glass formation in partially miscible blends, with good general agreement with experiment. Again, the development of the theory presented an extremely difficult problem, but the payback is the development of a theory for a very important class of systems. Another project provides an extremely simple approximation for certain properties of glass formation in polymer melts and should make the theory more accessible to everyone.« less

Theory of metal-insulator transition in the family of perovskite iridium oxides

NASA Astrophysics Data System (ADS)

Carter, Jean-Michel; Shankar V., Vijay; Kee, Hae-Young

2013-07-01

Perovskite iridium oxides Srn+1IrnO3n+1 exhibit fascinating phenomena due to the combined effects of spin-orbit coupling (SOC) and electronic interactions. It was suggested that electronic correlation amplified via the strong SOC leads to a spin-orbit Mott insulator for n=1 and 2, while three-dimensional (3D) SrIrO3 remains metallic because of the large bandwidth from the 3D structure. However, this bandwidth-controlled metal-insulator transition (MIT) is only valid when SOC is large enough to split Jeff=1/2 and 3/2 bands, while the mixing of 1/2 and 3/2 bands is conspicuous among the occupied bands. Here, we investigate the MIT as a function of n using weak-coupling theory. In this approach, the magnetic instability is determined by the states near the Fermi level rather than the entire band structure. Starting from t2g tight-binding models for n=1, 2, and ∞, the states near the Fermi level are found to be predominantly Jeff=1/2 allowing an effective single-band model. Supplementing this effective Jeff=1/2 model with Hubbard-type interactions, transitions from a metal to magnetically ordered states are obtained. Strong-coupling spin models are derived to compare the magnetic ordering patterns obtained in the weak- and strong-coupling limits. We find that they are identical, indicating that these iridates are likely in an intermediate-coupling regime.

Renormalization group method based on the ionization energy theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arulsamy, Andrew Das, E-mail: sadwerdna@gmail.com; School of Physics, University of Sydney, Sydney, New South Wales 2006

2011-03-15

Proofs are developed to explicitly show that the ionization energy theory is a renormalized theory, which mathematically exactly satisfies the renormalization group formalisms developed by Gell-Mann-Low, Shankar and Zinn-Justin. However, the cutoff parameter for the ionization energy theory relies on the energy-level spacing, instead of lattice point spacing in k-space. Subsequently, we apply the earlier proofs to prove that the mathematical structure of the ionization-energy dressed electron-electron screened Coulomb potential is exactly the same as the ionization-energy dressed electron-phonon interaction potential. The latter proof is proven by means of the second-order time-independent perturbation theory with the heavier effective mass condition,more » as required by the electron-electron screened Coulomb potential. The outcome of this proof is that we can derive the heat capacity and the Debye frequency as a function of ionization energy, which can be applied in strongly correlated matter and nanostructures.« less

Tensor-vector-scalar-modified gravity: from small scale to cosmology.

PubMed

Bekenstein, Jacob D

2011-12-28

The impressive success of the standard cosmological model has suggested to many that its ingredients are all that one needs to explain galaxies and their systems. I summarize a number of known problems with this programme. They might signal the failure of standard gravity theory on galaxy scales. The requisite hints as to the alternative gravity theory may lie with the modified Newtonian dynamics (MOND) paradigm, which has proved to be an effective summary of galaxy phenomenology. A simple nonlinear modified gravity theory does justice to MOND at the non-relativistic level, but cannot be consistently promoted to relativistic status. The obstacles were first side-stepped with the formulation of tensor-vector-scalar theory (TeVeS), a covariant-modified gravity theory. I review its structure, its MOND and Newtonian limits, and its performance in the face of galaxy phenomenology. I also summarize features of TeVeS cosmology and describe the confrontation with data from strong and weak gravitational lensing.

Gender imbalance in infant mortality: a cross-national study of social structure and female infanticide.

PubMed

Fuse, Kana; Crenshaw, Edward M

2006-01-01

Sex differentials in infant mortality vary widely across nations. Because newborn girls are biologically advantaged in surviving to their first birthday, sex differentials in infant mortality typically arise from genetic factors that result in higher male infant mortality rates. Nonetheless, there are cases where mortality differentials arise from social or behavioral factors reflecting deliberate discrimination by adults in favor of boys over girls, resulting in atypical male to female infant mortality ratios. This cross-national study of 93 developed and developing countries uses such macro-social theories as modernization theory, gender perspectives, human ecology, and sociobiology/evolutionary psychology to predict gender differentials in infant mortality. We find strong evidence for modernization theory, human ecology, and the evolutionary psychology of group process, but mixed evidence for gender perspectives.

Hadronic Form Factors in Asymptotically Free Field Theories

DOE R&D Accomplishments Database

Gross, D. J.; Treiman, S. B.

1974-01-01

The breakdown of Bjorken scaling in asymptotically free gauge theories of the strong interactions is explored for its implications on the large q{sup 2} behavior of nucleon form factors. Duality arguments of Bloom and Gilman suggest a connection between the form factors and the threshold properties of the deep inelastic structure functions. The latter are addressed directly in an analysis of asymptotically free theories; and through the duality connection we are then led to statements about the form factors. For very large q{sup 2} the form factors are predicted to fall faster than any inverse power of q{sup 2}. For the more modest range of q{sup 2} reached in existing experiments the agreement with data is fairly good, though this may well be fortuitous. Extrapolations beyond this range are presented.

Stellar structure model in hydrostatic equilibrium in the context of f({\\mathscr{R}})-gravity

NASA Astrophysics Data System (ADS)

André, Raíla; Kremer, Gilberto M.

2017-12-01

In this work we present a stellar structure model from the f({\\mathscr{R}})-gravity point of view capable of describing some classes of stars (white dwarfs, brown dwarfs, neutron stars, red giants and the Sun). This model is based on f({\\mathscr{R}})-gravity field equations for f({\\mathscr{R}})={\\mathscr{R}}+{f}2{{\\mathscr{R}}}2, hydrostatic equilibrium equation and a polytropic equation of state. We compare the results obtained with those found by Newtonian theory. It has been observed that in these systems, where high curvature regimes emerge, stellar structure equations undergo modifications. Despite the simplicity of this model, the results are satisfactory. The estimated values of pressure, density and temperature of the stars are within those determined by observations. This f({\\mathscr{R}})-gravity model has proved to be necessary to describe stars with strong fields such as white dwarfs, neutron stars and brown dwarfs, while stars with weaker fields, such as red giants and the Sun, are best described by Newtonian theory.

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics

NASA Astrophysics Data System (ADS)

Kretchmer, Joshua S.; Chan, Garnet Kin-Lic

2018-02-01

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics.

PubMed

Kretchmer, Joshua S; Chan, Garnet Kin-Lic

2018-02-07

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET partitions the system into an impurity corresponding to the region of interest coupled to the surrounding environment, which is efficiently represented by a quantum bath of the same size as the impurity. In this work, we focus on a simplified single-impurity time-dependent formulation as a first step toward a multi-impurity theory. The equations of motion of the coupled impurity and bath embedding problem are derived using the time-dependent variational principle. The accuracy of real-time DMET is compared to that of time-dependent complete active space self-consistent field (TD-CASSCF) theory and time-dependent Hartree-Fock (TDHF) theory for a variety of quantum quenches in the single impurity Anderson model (SIAM), in which the Hamiltonian is suddenly changed (quenched) to induce a non-equilibrium state. Real-time DMET shows a marked improvement over the mean-field TDHF, converging to the exact answer even in the non-trivial Kondo regime of the SIAM. However, as expected from analogous behavior in static DMET, the constrained structure of the real-time DMET wavefunction leads to a slower convergence with respect to active space size, in the single-impurity formulation, relative to TD-CASSCF. Our initial results suggest that real-time DMET provides a promising framework to simulate non-equilibrium electron dynamics in which strong electron correlation plays an important role, and lays the groundwork for future multi-impurity formulations.

A short review of theoretical and empirical models for characterization of optical materials doped with the transition metal and rare earth ions

NASA Astrophysics Data System (ADS)

Su, P.; Ma, C.-G.; Brik, M. G.; Srivastava, A. M.

2018-05-01

In this paper, a brief retrospective review of the main developments in crystal field theory is provided. We have examined how different crystal field models are applied to solve the problems that arise in the spectroscopy of optically active ions. Attention is focused on the joint application of crystal field and density functional theory (DFT) based models, which takes advantages of strong features of both individual approaches and allows for obtaining a complementary picture of the electronic properties of a doped crystal with impurity energy levels superimposed onto the host band structure.

Probabilistic brains: knowns and unknowns

PubMed Central

Pouget, Alexandre; Beck, Jeffrey M; Ma, Wei Ji; Latham, Peter E

2015-01-01

There is strong behavioral and physiological evidence that the brain both represents probability distributions and performs probabilistic inference. Computational neuroscientists have started to shed light on how these probabilistic representations and computations might be implemented in neural circuits. One particularly appealing aspect of these theories is their generality: they can be used to model a wide range of tasks, from sensory processing to high-level cognition. To date, however, these theories have only been applied to very simple tasks. Here we discuss the challenges that will emerge as researchers start focusing their efforts on real-life computations, with a focus on probabilistic learning, structural learning and approximate inference. PMID:23955561

Electronic structure properties of UO2 as a Mott insulator

NASA Astrophysics Data System (ADS)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Microallopatry caused strong diversification in Buthus scorpions (Scorpiones: Buthidae) in the Atlas Mountains (NW Africa).

PubMed

Habel, Jan C; Husemann, Martin; Schmitt, Thomas; Zachos, Frank E; Honnen, Ann-Christin; Petersen, Britt; Parmakelis, Aristeidis; Stathi, Iasmi

2012-01-01

The immense biodiversity of the Atlas Mountains in North Africa might be the result of high rates of microallopatry caused by mountain barriers surpassing 4000 meters leading to patchy habitat distributions. We test the influence of geographic structures on the phylogenetic patterns among Buthus scorpions using mtDNA sequences. We sampled 91 individuals of the genus Buthus from 51 locations scattered around the Atlas Mountains (Antiatlas, High Atlas, Middle Atlas and Jebel Sahro). We sequenced 452 bp of the Cytochrome Oxidase I gene which proved to be highly variable within and among Buthus species. Our phylogenetic analysis yielded 12 distinct genetic groups one of which comprised three subgroups mostly in accordance with the orographic structure of the mountain systems. Main clades overlap with each other, while subclades are distributed parapatrically. Geographic structures likely acted as long-term barriers among populations causing restriction of gene flow and allowing for strong genetic differentiation. Thus, genetic structure and geographical distribution of genetic (sub)clusters follow the classical theory of allopatric differentiation where distinct groups evolve without range overlap until reproductive isolation and ecological differentiation has built up. Philopatry and low dispersal ability of Buthus scorpions are the likely causes for the observed strong genetic differentiation at this small geographic scale.

Microallopatry Caused Strong Diversification in Buthus scorpions (Scorpiones: Buthidae) in the Atlas Mountains (NW Africa)

PubMed Central

Habel, Jan C.; Husemann, Martin; Schmitt, Thomas; Zachos, Frank E.; Honnen, Ann-Christin; Petersen, Britt; Parmakelis, Aristeidis; Stathi, Iasmi

2012-01-01

The immense biodiversity of the Atlas Mountains in North Africa might be the result of high rates of microallopatry caused by mountain barriers surpassing 4000 meters leading to patchy habitat distributions. We test the influence of geographic structures on the phylogenetic patterns among Buthus scorpions using mtDNA sequences. We sampled 91 individuals of the genus Buthus from 51 locations scattered around the Atlas Mountains (Antiatlas, High Atlas, Middle Atlas and Jebel Sahro). We sequenced 452 bp of the Cytochrome Oxidase I gene which proved to be highly variable within and among Buthus species. Our phylogenetic analysis yielded 12 distinct genetic groups one of which comprised three subgroups mostly in accordance with the orographic structure of the mountain systems. Main clades overlap with each other, while subclades are distributed parapatrically. Geographic structures likely acted as long-term barriers among populations causing restriction of gene flow and allowing for strong genetic differentiation. Thus, genetic structure and geographical distribution of genetic (sub)clusters follow the classical theory of allopatric differentiation where distinct groups evolve without range overlap until reproductive isolation and ecological differentiation has built up. Philopatry and low dispersal ability of Buthus scorpions are the likely causes for the observed strong genetic differentiation at this small geographic scale. PMID:22383951

Control of equipment isolation system using wavelet-based hybrid sliding mode control

NASA Astrophysics Data System (ADS)

Huang, Shieh-Kung; Loh, Chin-Hsiung

2017-04-01

Critical non-structural equipment, including life-saving equipment in hospitals, circuit breakers, computers, high technology instrumentations, etc., is vulnerable to strong earthquakes, and on top of that, the failure of the vibration-sensitive equipment will cause severe economic loss. In order to protect vibration-sensitive equipment or machinery against strong earthquakes, various innovative control algorithms are developed to compensate the internal forces that to be applied. These new or improved control strategies, such as the control algorithms based on optimal control theory and sliding mode control (SMC), are also developed for structures engineering as a key element in smart structure technology. The optimal control theory, one of the most common methodologies in feedback control, finds control forces through achieving a certain optimal criterion by minimizing a cost function. For example, the linear-quadratic regulator (LQR) was the most popular control algorithm over the past three decades, and a number of modifications have been proposed to increase the efficiency of classical LQR algorithm. However, except to the advantage of simplicity and ease of implementation, LQR are susceptible to parameter uncertainty and modeling error due to complex nature of civil structures. Different from LQR control, a robust and easy to be implemented control algorithm, SMC has also been studied. SMC is a nonlinear control methodology that forces the structural system to slide along surfaces or boundaries; hence this control algorithm is naturally robust with respect to parametric uncertainties of a structure. Early attempts at protecting vibration-sensitive equipment were based on the use of existing control algorithms as described above. However, in recent years, researchers have tried to renew the existing control algorithms or developing a new control algorithm to adapt the complex nature of civil structures which include the control of both structures and non-structural components. The aim of this paper is to develop a hybrid control algorithm on the control of both structures and equipments simultaneously to overcome the limitations of classical feedback control through combining the advantage of classic LQR and SMC. To suppress vibrations with the frequency contents of strong earthquakes differing from the natural frequencies of civil structures, the hybrid control algorithms integrated with the wavelet-base vibration control algorithm is developed. The performance of classical, hybrid, and wavelet-based hybrid control algorithms as well as the responses of structure and non-structural components are evaluated and discussed through numerical simulation in this study.

JOURNAL SCOPE GUIDELINES: Paper classification scheme

NASA Astrophysics Data System (ADS)

2005-06-01

This scheme is used to clarify the journal's scope and enable authors and readers to more easily locate the appropriate section for their work. For each of the sections listed in the scope statement we suggest some more detailed subject areas which help define that subject area. These lists are by no means exhaustive and are intended only as a guide to the type of papers we envisage appearing in each section. We acknowledge that no classification scheme can be perfect and that there are some papers which might be placed in more than one section. We are happy to provide further advice on paper classification to authors upon request (please email jphysa@iop.org). 1. Statistical physics numerical and computational methods statistical mechanics, phase transitions and critical phenomena quantum condensed matter theory Bose-Einstein condensation strongly correlated electron systems exactly solvable models in statistical mechanics lattice models, random walks and combinatorics field-theoretical models in statistical mechanics disordered systems, spin glasses and neural networks nonequilibrium systems network theory 2. Chaotic and complex systems nonlinear dynamics and classical chaos fractals and multifractals quantum chaos classical and quantum transport cellular automata granular systems and self-organization pattern formation biophysical models 3. Mathematical physics combinatorics algebraic structures and number theory matrix theory classical and quantum groups, symmetry and representation theory Lie algebras, special functions and orthogonal polynomials ordinary and partial differential equations difference and functional equations integrable systems soliton theory functional analysis and operator theory inverse problems geometry, differential geometry and topology numerical approximation and analysis geometric integration computational methods 4. Quantum mechanics and quantum information theory coherent states eigenvalue problems supersymmetric quantum mechanics scattering theory relativistic quantum mechanics semiclassical approximations foundations of quantum mechanics and measurement theory entanglement and quantum nonlocality geometric phases and quantum tomography quantum tunnelling decoherence and open systems quantum cryptography, communication and computation theoretical quantum optics 5. Classical and quantum field theory quantum field theory gauge and conformal field theory quantum electrodynamics and quantum chromodynamics Casimir effect integrable field theory random matrix theory applications in field theory string theory and its developments classical field theory and electromagnetism metamaterials 6. Fluid and plasma theory turbulence fundamental plasma physics kinetic theory magnetohydrodynamics and multifluid descriptions strongly coupled plasmas one-component plasmas non-neutral plasmas astrophysical and dusty plasmas

Permanent magnet assembly producing a strong tilted homogeneous magnetic field: towards magic angle field spinning NMR and MRI.

PubMed

Sakellariou, Dimitris; Hugon, Cédric; Guiga, Angelo; Aubert, Guy; Cazaux, Sandrine; Hardy, Philippe

2010-12-01

We introduce a cylindrical permanent magnet design that generates a homogeneous and strong magnetic field having an arbitrary inclination with respect to the axis of the cylinder. The analytical theory of 3 D magnetostatics has been applied to this problem, and a hybrid magnet structure has been designed. This structure contains two magnets producing a longitudinal and transverse component for the magnetic field, whose amplitudes and homogeneities can be fully controlled by design. A simple prototype has been constructed using inexpensive small cube magnets, and its magnetic field has been mapped using Hall and NMR probe sensors. This magnet can, in principle, be used for magic angle field spinning NMR and MRI experiments allowing for metabolic chemical shift profiling in small living animals. Copyright © 2010 John Wiley & Sons, Ltd.

Importance of strong-correlation on the lattice dynamics of light-actinides Th-Pa alloy

NASA Astrophysics Data System (ADS)

de La Peã+/-A Seaman, Omar; Heid, Rolf; Bohnen, Klaus-Peter

We have studied the structural, electronic, and lattice dynamics of the Th1-xPax actinide alloy. This system have been analyzed within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the virtual crystal approximation (VCA) for modeling the alloy. In particular, the energetics is analyzed as the ground-state crystal structure is changed form fcc to bct, as well as the electronic density of states (DOS), and the phonon frequencies. Such properties have been calculated with and without strong correlations effects through the LDA+U formalism. Although the strong-correlation does not influence on a great manner the Th properties, such effects are more important as the content increases towards Pa, affecting even the definition of the ground-state crystal structure for Pa (experimentally determined as bct). The evolution of the density of states at the Fermi level (N (EF)) and the phonon frequencies as a function of Pa-content are presented and discussed in detail, aiming to understand their influence on the electron-phonon coupling for the Th-Pa alloy. This research was supported by Conacyt-México under project No. CB2013-221807-F.

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film

DOE PAGES

Germer, Thomas A.; Sharma, Katelynn A.; Brown, Thomas G.; ...

2017-10-18

We extend the theory for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4 × 4 matrix theory to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of themore » medium and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. Here, the results are compared to Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.« less

Theory of Cooperative Activated Structural Relaxation in Polymer Nanocomposites Composed of Small and Sticky Particles

NASA Astrophysics Data System (ADS)

Xie, Shijie; Schweizer, Kenneth

Recently, Cheng, Sokolov and coworkers have discovered qualitatively new dynamic behavior (exceptionally large Tg and fragility increases, unusual thermal and viscoelastic responses) in polymer nanocomposites composed of nanoparticles comparable in size to a polymer segment which form physical bonds with both themselves and segments. We generalize the Elastically Collective Nonlinear Langevin Equation theory of deeply supercooled molecular and polymer liquids to study the cooperative activated hopping dynamics of this system based on the dynamic free energy surface concept. The theoretical calculations are consistent with segmental relaxation time measurements as a function of temperature and nanoparticle volume fraction, and also the nearly linear growth of Tg with NP loading; predictions are made for the influence of nonuniversal chemical effects. The theory suggests the alpha process involves strongly coupled activated motion of segments and nanoparticles, consistent with the observed negligible change of the heat capacity jump with filler loading. Based on cohesive energy calculations and transient network ideas, full structural relaxation is suggested to involve a second, slower bond dissociation process with distinctive features and implications.

Potential Theory for Directed Networks

PubMed Central

Zhang, Qian-Ming; Lü, Linyuan; Wang, Wen-Qiang; Zhou, Tao

2013-01-01

Uncovering factors underlying the network formation is a long-standing challenge for data mining and network analysis. In particular, the microscopic organizing principles of directed networks are less understood than those of undirected networks. This article proposes a hypothesis named potential theory, which assumes that every directed link corresponds to a decrease of a unit potential and subgraphs with definable potential values for all nodes are preferred. Combining the potential theory with the clustering and homophily mechanisms, it is deduced that the Bi-fan structure consisting of 4 nodes and 4 directed links is the most favored local structure in directed networks. Our hypothesis receives strongly positive supports from extensive experiments on 15 directed networks drawn from disparate fields, as indicated by the most accurate and robust performance of Bi-fan predictor within the link prediction framework. In summary, our main contribution is twofold: (i) We propose a new mechanism for the local organization of directed networks; (ii) We design the corresponding link prediction algorithm, which can not only testify our hypothesis, but also find out direct applications in missing link prediction and friendship recommendation. PMID:23408979

The organization of irrational beliefs in posttraumatic stress symptomology: testing the predictions of REBT theory using structural equation modelling.

PubMed

Hyland, Philip; Shevlin, Mark; Adamson, Gary; Boduszek, Daniel

2014-01-01

This study directly tests a central prediction of rational emotive behaviour therapy (REBT) that has received little empirical attention regarding the core and intermediate beliefs in the development of posttraumatic stress symptoms. A theoretically consistent REBT model of posttraumatic stress disorder (PTSD) was examined using structural equation modelling techniques among a sample of 313 trauma-exposed military and law enforcement personnel. The REBT model of PTSD provided a good fit of the data, χ(2) = 599.173, df = 356, p < .001; standardized root mean square residual = .05 (confidence interval = .04-.05); standardized root mean square residual = .04; comparative fit index = .95; Tucker Lewis index = .95. Results demonstrated that demandingness beliefs indirectly affected the various symptom groups of PTSD through a set of secondary irrational beliefs that include catastrophizing, low frustration tolerance, and depreciation beliefs. Results were consistent with the predictions of REBT theory and provides strong empirical support that the cognitive variables described by REBT theory are critical cognitive constructs in the prediction of PTSD symptomology. © 2013 Wiley Periodicals, Inc.

Self-Consistent Field Theory of Gaussian Ring Polymers

NASA Astrophysics Data System (ADS)

Kim, Jaeup; Yang, Yong-Biao; Lee, Won Bo

2012-02-01

Ring polymers, being free from chain ends, have fundamental importance in understanding the polymer statics and dynamics which are strongly influenced by the chain end effects. At a glance, their theoretical treatment may not seem particularly difficult, but the absence of chain ends and the topological constraints make the problem non-trivial, which results in limited success in the analytical or semi-analytical formulation of ring polymer theory. Here, I present a self-consistent field theory (SCFT) formalism of Gaussian (topologically unconstrained) ring polymers for the first time. The resulting static property of homogeneous and inhomogeneous ring polymers are compared with the random phase approximation (RPA) results. The critical point for ring homopolymer system is exactly the same as the linear polymer case, χN = 2, since a critical point does not depend on local structures of polymers. The critical point for ring diblock copolymer melts is χN 17.795, which is approximately 1.7 times of that of linear diblock copolymer melts, χN 10.495. The difference is due to the ring structure constraint.

Inductive reasoning about causally transmitted properties.

PubMed

Shafto, Patrick; Kemp, Charles; Bonawitz, Elizabeth Baraff; Coley, John D; Tenenbaum, Joshua B

2008-11-01

Different intuitive theories constrain and guide inferences in different contexts. Formalizing simple intuitive theories as probabilistic processes operating over structured representations, we present a new computational model of category-based induction about causally transmitted properties. A first experiment demonstrates undergraduates' context-sensitive use of taxonomic and food web knowledge to guide reasoning about causal transmission and shows good qualitative agreement between model predictions and human inferences. A second experiment demonstrates strong quantitative and qualitative fits to inferences about a more complex artificial food web. A third experiment investigates human reasoning about complex novel food webs where species have known taxonomic relations. Results demonstrate a double-dissociation between the predictions of our causal model and a related taxonomic model [Kemp, C., & Tenenbaum, J. B. (2003). Learning domain structures. In Proceedings of the 25th annual conference of the cognitive science society]: the causal model predicts human inferences about diseases but not genes, while the taxonomic model predicts human inferences about genes but not diseases. We contrast our framework with previous models of category-based induction and previous formal instantiations of intuitive theories, and outline challenges in developing a complete model of context-sensitive reasoning.

Gap maps and intrinsic diffraction losses in one-dimensional photonic crystal slabs.

PubMed

Gerace, Dario; Andreani, Lucio Claudio

2004-05-01

A theoretical study of photonic bands for one-dimensional (1D) lattices embedded in planar waveguides with strong refractive index contrast is presented. The approach relies on expanding the electromagnetic field on the basis of guided modes of an effective waveguide, and on treating the coupling to radiative modes by perturbation theory. Photonic mode dispersion, gap maps, and intrinsic diffraction losses of quasi guided modes are calculated for the case of self-standing membranes as well as for silicon-on-insulator structures. Photonic band gaps in a waveguide are found to depend strongly on the core thickness and on polarization, so that the gaps for transverse electric and transverse magnetic modes most often do not overlap. Radiative losses of quasiguided modes above the light line depend in a nontrivial way on structure parameters, mode index, and wave vector. The results of this study may be useful for the design of integrated 1D photonic structures with low radiative losses.

Special quasiordered structures: Role of short-range order in the semiconductor alloy (GaN) 1 -x(ZnO) x

NASA Astrophysics Data System (ADS)

Liu, Jian; Fernández-Serra, Maria V.; Allen, Philip B.

2016-02-01

This paper studies short-range order (SRO) in the semiconductor alloy (GaN) 1 -x(ZnO) x. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit strong SRO because of the energetic preference for the valence-matched nearest-neighbor Ga-N and Zn-O pairs. To represent the SRO-related structural correlations, we introduce the concept of special quasiordered structure (SQoS). Subsequent DFT calculations reveal the dramatic influence of SRO on the atomic, electronic, and vibrational properties of the (GaN) 1 -x(ZnO) x alloy. Due to the enhanced statistical presence of the energetically unfavored Zn-N bonds with the strong Zn 3 d -N 2 p repulsion, the disordered alloys exhibit much larger lattice bowing and band-gap reduction than those of the short-range ordered alloys. Lattice vibrational entropy tilts the alloy toward less SRO.

Intermediate-energy inverse-kinematics one-proton pickup reactions on neutron-deficient fp-shell nuclei

NASA Astrophysics Data System (ADS)

McDaniel, S.; Gade, A.; Tostevin, J. A.; Baugher, T.; Bazin, D.; Brown, B. A.; Cook, J. M.; Glasmacher, T.; Grinyer, G. F.; Ratkiewicz, A.; Weisshaar, D.

2012-01-01

Background: Thick-target-induced nucleon-adding transfer reactions onto energetic rare-isotope beams are an emerging spectroscopic tool. Their sensitivity to single-particle structure complements one-nucleon removal reaction capabilities in the quest to reveal the evolution of nuclear shell structure in very exotic nuclei. Purpose: Our purpose is to add intermediate-energy, carbon-target-induced one-proton pickup reactions to the arsenal of γ-ray-tagged direct reactions applicable in the regime of low beam intensities and to apply these for the first time to fp-shell nuclei. Methods: Inclusive and partial cross sections were measured for the 12C(48Cr,49Mn+γ)X and 12C(50Fe,51Co+γ)X proton pickup reactions at 56.7 and 61.2 MeV/nucleon, respectively, using coincident particle-γ spectroscopy at the National Superconducting Cyclotron Laboratory. The results are compared to reaction theory calculations using fp-shell-model nuclear structure input. For comparison with our previous work, the same reactions were measured on 9Be targets. Results: The measured partial cross sections confirm the specific population pattern predicted by theory, with pickup into high-ℓ orbitals being strongly favored, driven by linear and angular momentum matching. Conclusion: Carbon-target-induced pickup reactions are well suited, in the regime of modest beam intensity, to study the evolution of nuclear structure, with specific sensitivities that are well described by theory.

Meta-ecosystem dynamics and functioning on finite spatial networks

PubMed Central

Marleau, Justin N.; Guichard, Frédéric; Loreau, Michel

2014-01-01

The addition of spatial structure to ecological concepts and theories has spurred integration between sub-disciplines within ecology, including community and ecosystem ecology. However, the complexity of spatial models limits their implementation to idealized, regular landscapes. We present a model meta-ecosystem with finite and irregular spatial structure consisting of local nutrient–autotrophs–herbivores ecosystems connected through spatial flows of materials and organisms. We study the effect of spatial flows on stability and ecosystem functions, and provide simple metrics of connectivity that can predict these effects. Our results show that high rates of nutrient and herbivore movement can destabilize local ecosystem dynamics, leading to spatially heterogeneous equilibria or oscillations across the meta-ecosystem, with generally increased meta-ecosystem primary and secondary production. However, the onset and the spatial scale of these emergent dynamics depend heavily on the spatial structure of the meta-ecosystem and on the relative movement rate of the autotrophs. We show how this strong dependence on finite spatial structure eludes commonly used metrics of connectivity, but can be predicted by the eigenvalues and eigenvectors of the connectivity matrix that describe the spatial structure and scale. Our study indicates the need to consider finite-size ecosystems in meta-ecosystem theory. PMID:24403323

Stability and dynamical properties of material flow systems on random networks

NASA Astrophysics Data System (ADS)

Anand, K.; Galla, T.

2009-04-01

The theory of complex networks and of disordered systems is used to study the stability and dynamical properties of a simple model of material flow networks defined on random graphs. In particular we address instabilities that are characteristic of flow networks in economic, ecological and biological systems. Based on results from random matrix theory, we work out the phase diagram of such systems defined on extensively connected random graphs, and study in detail how the choice of control policies and the network structure affects stability. We also present results for more complex topologies of the underlying graph, focussing on finitely connected Erdös-Réyni graphs, Small-World Networks and Barabási-Albert scale-free networks. Results indicate that variability of input-output matrix elements, and random structures of the underlying graph tend to make the system less stable, while fast price dynamics or strong responsiveness to stock accumulation promote stability.

Superconformal Algebraic Approach to Hadron Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

de Teramond, Guy F.; Brodsky, Stanley J.; Deur, Alexandre

2017-03-01

Fundamental aspects of nonperturbative QCD dynamics which are not obvious from its classical Lagrangian, such as the emergence of a mass scale and confinement, the existence of a zero mass bound state, the appearance of universal Regge trajectories and the breaking of chiral symmetry are incorporated from the onset in an effective theory based on superconformal quantum mechanics and its embedding in a higher dimensional gravitational theory. In addition, superconformal quantum mechanics gives remarkable connections between the light meson and nucleon spectra. This new approach to hadron physics is also suitable to describe nonperturbative QCD observables based on structure functions,more » such as GPDs, which are not amenable to a first-principle computation. The formalism is also successful in the description of form factors, the nonperturbative behavior of the strong coupling and diffractive processes. We also discuss in this article how the framework can be extended rather successfully to the heavy-light hadron sector.« less

Revealing the fast atomic motion of network glasses.

PubMed

Ruta, B; Baldi, G; Chushkin, Y; Rufflé, B; Cristofolini, L; Fontana, A; Zanatta, M; Nazzani, F

2014-05-19

Still very little is known on the relaxation dynamics of glasses at the microscopic level due to the lack of experiments and theories. It is commonly believed that glasses are in a dynamical arrested state, with relaxation times too large to be observed on human time scales. Here we provide the experimental evidence that glasses display fast atomic rearrangements within a few minutes, even in the deep glassy state. Following the evolution of the structural relaxation in a sodium silicate glass, we find that this fast dynamics is accompanied by the absence of any detectable aging, suggesting a decoupling of the relaxation time and the viscosity in the glass. The relaxation time is strongly affected by the network structure with a marked increase at the mesoscopic scale associated with the ion-conducting pathways. Our results modify the conception of the glassy state and asks for a new microscopic theory.

Formation of orbital-selective electron states in LaTiO3/SrTiO3 superlattices

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Boehnke, Lewin; Grieger, Daniel

2013-06-01

The interface electronic structure of correlated LaTiO3/SrTiO3 superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory with dynamical mean-field theory. Utilizing a pseudopotential technique together with a continuous-time quantum Monte Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to a Ti(3dxy) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO3 limit as well as the Mott-insulating bulk LaTiO3 limit are studied via realistic single-layer embeddings.

Computational Cosmology: From the Early Universe to the Large Scale Structure.

PubMed

Anninos, Peter

2001-01-01

In order to account for the observable Universe, any comprehensive theory or model of cosmology must draw from many disciplines of physics, including gauge theories of strong and weak interactions, the hydrodynamics and microphysics of baryonic matter, electromagnetic fields, and spacetime curvature, for example. Although it is difficult to incorporate all these physical elements into a single complete model of our Universe, advances in computing methods and technologies have contributed significantly towards our understanding of cosmological models, the Universe, and astrophysical processes within them. A sample of numerical calculations (and numerical methods applied to specific issues in cosmology are reviewed in this article: from the Big Bang singularity dynamics to the fundamental interactions of gravitational waves; from the quark-hadron phase transition to the large scale structure of the Universe. The emphasis, although not exclusively, is on those calculations designed to test different models of cosmology against the observed Universe.

Computational Cosmology: from the Early Universe to the Large Scale Structure.

PubMed

Anninos, Peter

1998-01-01

In order to account for the observable Universe, any comprehensive theory or model of cosmology must draw from many disciplines of physics, including gauge theories of strong and weak interactions, the hydrodynamics and microphysics of baryonic matter, electromagnetic fields, and spacetime curvature, for example. Although it is difficult to incorporate all these physical elements into a single complete model of our Universe, advances in computing methods and technologies have contributed significantly towards our understanding of cosmological models, the Universe, and astrophysical processes within them. A sample of numerical calculations addressing specific issues in cosmology are reviewed in this article: from the Big Bang singularity dynamics to the fundamental interactions of gravitational waves; from the quark-hadron phase transition to the large scale structure of the Universe. The emphasis, although not exclusively, is on those calculations designed to test different models of cosmology against the observed Universe.

Experimental and theoretical study of topology and electronic correlations in PuB4

NASA Astrophysics Data System (ADS)

Choi, Hongchul; Zhu, Wei; Cary, S. K.; Winter, L. E.; Huang, Zhoushen; McDonald, R. D.; Mocko, V.; Scott, B. L.; Tobash, P. H.; Thompson, J. D.; Kozimor, S. A.; Bauer, E. D.; Zhu, Jian-Xin; Ronning, F.

2018-05-01

We synthesize single crystals of PuB4 using an Al-flux technique. Single-crystal diffraction data provide structural parameters for first-principles density functional theory (DFT) calculations. By computing the density of states, the Z2 topological invariant using the Wilson loop method, and the surface electronic structure from slab calculations, we find that PuB4 is a nonmagnetic strong topological insulator with a band gap of 254 meV. Our magnetic susceptibility, heat capacity, and resistivity measurements are consistent with this analysis, albeit with a smaller gap of 35 meV. DFT plus dynamical mean-field theory calculations show that electronic correlations reduce the size of the band gap, and provide better agreement with the value determined by resistivity. These results demonstrate that PuB4 is a promising actinide material to investigate the interplay of electronic correlations and nontrivial topology.

Evolution, Energy Landscapes and the Paradoxes of Protein Folding

PubMed Central

Wolynes, Peter G.

2014-01-01

Protein folding has been viewed as a difficult problem of molecular self-organization. The search problem involved in folding however has been simplified through the evolution of folding energy landscapes that are funneled. The funnel hypothesis can be quantified using energy landscape theory based on the minimal frustration principle. Strong quantitative predictions that follow from energy landscape theory have been widely confirmed both through laboratory folding experiments and from detailed simulations. Energy landscape ideas also have allowed successful protein structure prediction algorithms to be developed. The selection constraint of having funneled folding landscapes has left its imprint on the sequences of existing protein structural families. Quantitative analysis of co-evolution patterns allows us to infer the statistical characteristics of the folding landscape. These turn out to be consistent with what has been obtained from laboratory physicochemical folding experiments signalling a beautiful confluence of genomics and chemical physics. PMID:25530262

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe2As2

NASA Astrophysics Data System (ADS)

Frawley, Keara G.; Bakst, Ian; Sypek, John T.; Vijayan, Sriram; Weinberger, Christopher R.; Canfield, Paul C.; Aindow, Mark; Lee, Seok-Woo

2018-04-01

The plastic deformation and fracture mechanisms in single-crystalline CaFe2As2 has been studied using nanoindentation and density functional theory simulations. CaFe2As2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe2As2 has an atomic-scale layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe2As2 layers.

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe 2As 2

DOE PAGES

Frawley, Keara G.; Bakst, Ian; Sypek, John T.; ...

2018-04-10

In this paper, the plastic deformation and fracture mechanisms in single-crystalline CaFe 2As 2 has been studied using nanoindentation and density functional theory simulations. CaFe 2As 2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe 2As 2 has an atomic-scalemore » layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe 2As 2 layers.« less

A Nanoindentation Study of the Plastic Deformation and Fracture Mechanisms in Single-Crystalline CaFe 2As 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Frawley, Keara G.; Bakst, Ian; Sypek, John T.

In this paper, the plastic deformation and fracture mechanisms in single-crystalline CaFe 2As 2 has been studied using nanoindentation and density functional theory simulations. CaFe 2As 2 single crystals were grown in a Sn-flux, resulting in homogeneous and nearly defect-free crystals. Nanoindentation along the [001] direction produces strain bursts, radial cracking, and lateral cracking. Ideal cleavage simulations along the [001] and [100] directions using density functional theory calculations revealed that cleavage along the [001] direction requires a much lower stress than cleavage along the [100] direction. This strong anisotropy of cleavage strength implies that CaFe 2As 2 has an atomic-scalemore » layered structure, which typically exhibits lateral cracking during nanoindentation. This special layered structure results from weak atomic bonding between the (001) Ca and Fe 2As 2 layers.« less

Searching for a 4 α linear-chain structure in excited states of 16O with covariant density functional theory

NASA Astrophysics Data System (ADS)

Yao, J. M.; Itagaki, N.; Meng, J.

2014-11-01

A study of the 4 α linear-chain structure in high-lying collective excitation states of 16O with covariant density functional theory is presented. The low-spin states are obtained by configuration mixing of particle-number and angular-momentum projected quadrupole deformed mean-field states with the generator coordinate method. The high-spin states are determined by cranking calculations. These two calculations are based on the same energy density functional PC-PK1. We have found a rotational band at low spin with the dominant intrinsic configuration considered to be the one whereby 4 α clusters stay along a common axis. The strongly deformed rod shape also appears in the high-spin region with the angular momentum 13 ℏ to18 ℏ ; however, whether the state is a pure 4 α linear chain is less obvious than for the low-spin states.

Stably Stratified Atmospheric Boundary Layers

NASA Astrophysics Data System (ADS)

Mahrt, L.

2014-01-01

Atmospheric boundary layers with weak stratification are relatively well described by similarity theory and numerical models for stationary horizontally homogeneous conditions. With common strong stratification, similarity theory becomes unreliable. The turbulence structure and interactions with the mean flow and small-scale nonturbulent motions assume a variety of scenarios. The turbulence is intermittent and may no longer fully satisfy the usual conditions for the definition of turbulence. Nonturbulent motions include wave-like motions and solitary modes, two-dimensional vortical modes, microfronts, intermittent drainage flows, and a host of more complex structures. The main source of turbulence may not be at the surface, but rather may result from shear above the surface inversion. The turbulence is typically not in equilibrium with the nonturbulent motions, sometimes preventing the formation of an inertial subrange. New observational and analysis techniques are expected to advance our understanding of the very stable boundary layer.

Effect of Surface Termination on the Electonic Properties of LaNiO₃ Films

DOE PAGES

Kumah, Divine P.; Malashevich, Andrei; Disa, Ankit S.; ...

2014-11-06

The electronic and structural properties of thin LaNiO₃ films grown by using molecular beam epitaxy are studied as a function of the net ionic charge of the surface terminating layer. We demonstrate that electronic transport in nickelate heterostructures can be manipulated through changes in the surface termination due to a strong coupling of the surface electrostatic properties to the structural properties of the Ni—O bonds that govern electronic conduction. We observe experimentally and from first-principles theory an asymmetric response of the structural properties of the films to the sign of the surface charge, which results from a strong interplay betweenmore » electrostatic and mechanical boundary conditions governing the system. The structural response results in ionic buckling in the near-surface NiO₂ planes for films terminated with negatively charged NiO₂ and bulklike NiO₂ planes for films terminated with positively charged LaO planes. The ability to modify transport properties by the deposition of a single atomic layer can be used as a guiding principle for nanoscale device fabrication.« less

Formation of Surface and Quantum-Well States in Ultra Thin Pt Films on the Au(111) Surface

PubMed Central

Silkin, Igor V.; Koroteev, Yury M.; Echenique, Pedro M.; Chulkov, Evgueni V.

2017-01-01

The electronic structure of the Pt/Au(111) heterostructures with a number of Pt monolayers n ranging from one to three is studied in the density-functional-theory framework. The calculations demonstrate that the deposition of the Pt atomic thin films on gold substrate results in strong modifications of the electronic structure at the surface. In particular, the Au(111) s-p-type Shockley surface state becomes completely unoccupied at deposition of any number of Pt monolayers. The Pt adlayer generates numerous quantum-well states in various energy gaps of Au(111) with strong spatial confinement at the surface. As a result, strong enhancement in the local density of state at the surface Pt atomic layer in comparison with clean Pt surface is obtained. The excess in the density of states has maximal magnitude in the case of one monolayer Pt adlayer and gradually reduces with increasing number of Pt atomic layers. The spin–orbit coupling produces strong modification of the energy dispersion of the electronic states generated by the Pt adlayer and gives rise to certain quantum states with a characteristic Dirac-cone shape. PMID:29232833

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark.

PubMed

Liao, Peilin; Carter, Emily A

2011-09-07

Quantitative characterization of low-lying excited electronic states in materials is critical for the development of solar energy conversion materials. The many-body Green's function method known as the GW approximation (GWA) directly probes states corresponding to photoemission and inverse photoemission experiments, thereby determining the associated band structure. Several versions of the GW approximation with different levels of self-consistency exist in the field. While the GWA based on density functional theory (DFT) works well for conventional semiconductors, less is known about its reliability for strongly correlated semiconducting materials. Here we present a systematic study of the GWA using hematite (α-Fe(2)O(3)) as the benchmark material. We analyze its performance in terms of the calculated photoemission/inverse photoemission band gaps, densities of states, and dielectric functions. Overall, a non-self-consistent G(0)W(0) using input from DFT+U theory produces physical observables in best agreement with experiments. This journal is © the Owner Societies 2011

Towards weakly constrained double field theory

NASA Astrophysics Data System (ADS)

Lee, Kanghoon

2016-08-01

We show that it is possible to construct a well-defined effective field theory incorporating string winding modes without using strong constraint in double field theory. We show that X-ray (Radon) transform on a torus is well-suited for describing weakly constrained double fields, and any weakly constrained fields are represented as a sum of strongly constrained fields. Using inverse X-ray transform we define a novel binary operation which is compatible with the level matching constraint. Based on this formalism, we construct a consistent gauge transform and gauge invariant action without using strong constraint. We then discuss the relation of our result to the closed string field theory. Our construction suggests that there exists an effective field theory description for massless sector of closed string field theory on a torus in an associative truncation.

Electronic and Optical Properties of Borophene, a Two-dimensional Transparent Metal.

NASA Astrophysics Data System (ADS)

Adamska, Lyudmyla; Sadasivam, Sridhar; Darancet, Pierre; Sharifzadeh, Sahar

Borophene is a recently synthesized metallic sheet that displays many similarities to graphene and has been predicted to be complimentary to graphene as a high density of states, optically transparent 2D conductor. The atomic arrangement of boron in the monolayer strongly depends on the growth substrate and significantly alters the optoelectronic properties. Here, we report a first-principles density functional theory and many-body perturbation theory study aimed at understanding the optoelectronic properties of two likely allotropes of monolayer boron that are consistent with experimental scanning tunneling microscopy images. We predict that despite both systems are metallic, the two allotropes have substantially different bandstructure and optical properties, with one structure being transparent up to 3 eV and the second weakly absorbing in the UV/Vis region. We demonstrate that this strong structure-dependence of optoelectronic properties is present with the application of strain. Lastly, we discuss the strength of electron-phonon and electron-hole interactions within these materials. Overall, we determine that precise control of the growth conditions in necessary for controlled optical properties. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357, and the Texas Advanced Computing Center (TACC) at The University of Texas at Austin.

High-Harmonic Generation in Solids with and without Topological Edge States

NASA Astrophysics Data System (ADS)

Bauer, Dieter; Hansen, Kenneth K.

2018-04-01

High-harmonic generation in the two topological phases of a finite, one-dimensional, periodic structure is investigated using a self-consistent time-dependent density functional theory approach. For harmonic photon energies smaller than the band gap, the harmonic yield is found to differ by up to 14 orders of magnitude for the two topological phases. This giant topological effect is explained by the degree of destructive interference in the harmonic emission of all valence-band (and edge-state) electrons, which strongly depends on whether or not topological edge states are present. The combination of strong-field laser physics with topological condensed matter opens up new possibilities to electronically control strong-field-based light or particle sources or—conversely—to steer by all optical means topological electronics.

On the bispectra of very massive tracers in the Effective Field Theory of Large-Scale Structure

DOE PAGES

Nadler, Ethan O.; Perko, Ashley; Senatore, Leonardo

2018-02-01

The Effective Field Theory of Large-Scale Structure (EFTofLSS) provides a consistent perturbative framework for describing the statistical distribution of cosmological large-scale structure. In a previous EFTofLSS calculation that involved the one-loop power spectra and tree-level bispectra, it was shown that the k-reach of the prediction for biased tracers is comparable for all investigated masses if suitable higher-derivative biases, which are less suppressed for more massive tracers, are added. However, it is possible that the non-linear biases grow faster with tracer mass than the linear bias, implying that loop contributions could be the leading correction to the bispectra. To check this,more » we include the one-loop contributions in a fit to numerical data in the limit of strongly enhanced higher-order biases. Here, we show that the resulting one-loop power spectra and higher-derivative plus leading one-loop bispectra fit the two- and three-point functions respectively up to k≃0.19 h Mpc -1 and ksime 0.14 h Mpc -1 at the percent level. We find that the higher-order bias coefficients are not strongly enhanced, and we argue that the gain in perturbative reach due to the leading one-loop contributions to the bispectra is relatively small. Thus, we conclude that higher-derivative biases provide the leading correction to the bispectra for tracers of a very wide range of masses.« less

On the bispectra of very massive tracers in the Effective Field Theory of Large-Scale Structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nadler, Ethan O.; Perko, Ashley; Senatore, Leonardo

The Effective Field Theory of Large-Scale Structure (EFTofLSS) provides a consistent perturbative framework for describing the statistical distribution of cosmological large-scale structure. In a previous EFTofLSS calculation that involved the one-loop power spectra and tree-level bispectra, it was shown that the k-reach of the prediction for biased tracers is comparable for all investigated masses if suitable higher-derivative biases, which are less suppressed for more massive tracers, are added. However, it is possible that the non-linear biases grow faster with tracer mass than the linear bias, implying that loop contributions could be the leading correction to the bispectra. To check this,more » we include the one-loop contributions in a fit to numerical data in the limit of strongly enhanced higher-order biases. Here, we show that the resulting one-loop power spectra and higher-derivative plus leading one-loop bispectra fit the two- and three-point functions respectively up to k≃0.19 h Mpc -1 and ksime 0.14 h Mpc -1 at the percent level. We find that the higher-order bias coefficients are not strongly enhanced, and we argue that the gain in perturbative reach due to the leading one-loop contributions to the bispectra is relatively small. Thus, we conclude that higher-derivative biases provide the leading correction to the bispectra for tracers of a very wide range of masses.« less

Complex magnetism of lanthanide intermetallics and the role of their valence electrons: Ab Initio theory and experiment

DOE PAGES

Petit, L.; Paudyal, D.; Mudryk, Y.; ...

2015-11-09

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of Curie temperature with a pressure of +1.5 K kbar –1 for GdCd confirmed by our experimental measurements of +1.6 K kbar –1. Moreover, we find the origin of a ferromagnetic-antiferromagnetic competition in GdMg manifested by noncollinear, canted magnetic order at low temperatures. As a result, replacing 35% of the Mg atoms withmore » Zn removes this transition, in excellent agreement with long-standing experimental data.« less

Appplications of the post-Tolman-Oppenheimer-Volkoff formalism

NASA Astrophysics Data System (ADS)

Silva, Hector O.; Glampedakis, Kostas; Pappas, George; Berti, Emanuele

2017-01-01

Besides their astrophysical interest, neutron stars are promising candidates for testing theories of gravity in the strong-field regime. It is known that, generically, modifications to general relativity affect the bulk properties of neutron stars, e.g. their masses and radii, in a way that depends on the specific choice of theory. In this presentation we review a theory-agnostic approach to model relativistic stars, called the post-Tolman-Oppenheimer-Volkoff formalism. Drawing inspiration from the parametrized post-Newtonian formalism, this framework allows us to describe perturbative deviations from general relativity in the structure of neutrons stars in a parametrized manner. We show that a variety of astrophysical observables (namely the surface redshift, the apparent radius, the Eddington luminosity and the orbital frequency of particles in geodesic motion around neutron stars) can be parametrized using only two parameters.

Clipping the cosmos: the bias and bispectrum of large scale structure.

PubMed

Simpson, Fergus; James, J Berian; Heavens, Alan F; Heymans, Catherine

2011-12-30

A large fraction of the information collected by cosmological surveys is simply discarded to avoid length scales which are difficult to model theoretically. We introduce a new technique which enables the extraction of useful information from the bispectrum of galaxies well beyond the conventional limits of perturbation theory. Our results strongly suggest that this method increases the range of scales where the relation between the bispectrum and power spectrum in tree-level perturbation theory may be applied, from k(max) ∼ 0.1 to ∼0.7 hMpc(-1). This leads to correspondingly large improvements in the determination of galaxy bias. Since the clipped matter power spectrum closely follows the linear power spectrum, there is the potential to use this technique to probe the growth rate of linear perturbations and confront theories of modified gravity with observation.

A structuration framework for bridging the macro-micro divide in health-care governance.

PubMed

Bodolica, Virginia; Spraggon, Martin; Tofan, Gabriela

2016-08-01

Extant studies demonstrate that macro (hierarchical) and micro (relational) governance initiatives in health-care settings continue to be developed in isolation rather than interactively. Government-driven hierarchical governance endeavours that guide health-care reforms and medical practice are disconnected from micro-level physician-patient interactions being unable to account for patient preferences in the macro-level policymaking. We undertake a review of the recent literature to couch our argument for a unified governance framework for bridging the macro-micro divide in medical contexts. Adopting an interdisciplinary approach to health-care delivery, we maintain that the (strong) structuration theory provides a fruitful opportunity for narrowing the gap between hierarchical and relational governance. Emphasizing the coexistence of institutional structures and human agency, the (strong) structuration theory elucidates how macro and micro governance devices shape each other's structure via mutually reinforcing cycles of influence. Micro-level encounters between patients and physicians give rise to social structures that constitute the constraining and enabling forces through which macro-level health-care infrastructures are altered and reproduced over time. Permitting to illustrate how patients' agency can effectively emerge from complex networks of clinical trajectories, the advanced structuration framework for macro-micro governance integration avoids the extremes of paternalism and autonomy through a balanced consideration of professional judgement and patient preferences. The macro-micro integration of governance efforts is a critical issue in both high-income states, where medical institutions attempt to deploy substantial realignment efforts, and developing nations, which are lagging behind due to leadership weaknesses and lower levels of governmental investment. A key priority for regulators is the identification of relevant systems to support this holistic governance by providing clinicians with needed resources for focusing on patient advocacy and installing enabling mechanisms for incorporating patients' inputs in health-care reforms and policymaking. © 2015 John Wiley & Sons Ltd.

Transnational social movement theory and the waning war on drugs: Case studies from UNGASS 2016.

PubMed

Mostyn, Ben; Gibbon, Helen

2018-01-01

The United Nations Convention against Illicit Traffic in Narcotic Drugs 1988 ("1988 Convention") expresses a strong normative preference for criminalising drug possession. Historically, the United Nations offices responsible for overseeing the treaties have held that decriminalisation of drug possession is contrary to the treaties. Leading up to and during UNGASS 2016, however, rather than emphasise criminalisation, the high-ranking officials from the drug control offices emphasised the treaties' allowance of alternatives to punishment for drug possession offences. This paper applies transnational social movement theory to analyse the political opportunity structure for drug law reform at the UN. Data was collected from documents created by important United Nations agencies in the lead up to UNGASS 2016. By analysing the statements of prominent UN officials within a social movement theory framework, we can assess whether those responsible for administering global drug policy are offering concession to drug law reform social movement and whether a political opportunity structure is opening up for drug law reformers to pursue further reforms. from the United Nations documents demonstrated significant reference to local drug law reforms and the benefits of non-punitive treatment of drug users. However, given the strong normative preference and mandatory language ("shall") in the 1988 Convention, policy leaders at the UN can only offer very moderate concessions to drug law reformers - primarily the advocacy of alternatives to incarceration. Such policies still suffer many problems caused by using the criminal justice system to funnel people into treatment. Indeed, many other offices at the UN explicitly drew attention to the problem of pre-trial punishment in their contributions to UNGASS 2016. A schism is developing at the UN as other UN offices are pointing out that advocating for alternatives to punishment is inadequate due to the many problems of "pre-trial punishment". Social movement theory suggests that this schism represents an opening of the political opportunity structure as advocates for drug law reform can now more forcefully criticise, and even breach, the treaties and will have high-level support at the UN. Copyright © 2017 Elsevier B.V. All rights reserved.

Channeling of Branched Flow in Weakly Scattering Anisotropic Media.

PubMed

Degueldre, Henri; Metzger, Jakob J; Schultheis, Erik; Fleischmann, Ragnar

2017-01-13

When waves propagate through weakly scattering but correlated, disordered environments they are randomly focused into pronounced branchlike structures, a phenomenon referred to as branched flow, which has been studied in a wide range of isotropic random media. In many natural environments, however, the fluctuations of the random medium typically show pronounced anisotropies. A prominent example is the focusing of tsunami waves by the anisotropic structure of the ocean floor topography. We study the influence of anisotropy on such natural focusing events and find a strong and nonintuitive dependence on the propagation angle which we explain by semiclassical theory.

Perspective: Photonic flatbands

NASA Astrophysics Data System (ADS)

Leykam, Daniel; Flach, Sergej

2018-07-01

Flatbands are receiving increasing theoretical and experimental attention in the field of photonics, in particular in the field of photonic lattices. Flatband photonic lattices consist of arrays of coupled waveguides or resonators where the peculiar lattice geometry results in at least one completely flat or dispersionless band in its photonic band structure. Although bearing a strong resemblance to structural slow light, this independent research direction is instead inspired by analogies with "frustrated" condensed matter systems. In this Perspective, we critically analyze the research carried out to date, discuss how this exotic physics may lead to novel photonic device applications, and chart promising future directions in theory and experiment.

Magnetic Ordering in Sr 3YCo 4O 10+x

DOE PAGES

Kishida, Takayoshi; Kapetanakis, Myron D.; Yan, Jiaqiang; ...

2016-01-28

Transition-metal oxides often exhibit complex magnetic behavior due to the strong interplay between atomic-structure, electronic and magnetic degrees of freedom. Cobaltates, especially, exhibit complex behavior because of cobalt’s ability to adopt various valence and spin state configurations. The case of the oxygen-deficient perovskite Sr 3YCo 4O 10+x (SYCO) has gained considerable attention because of persisting uncertainties about its structure and the origin of the observed room temperature ferromagnetism. Here we report a combined investigation of SYCO using aberration-corrected scanning transmission electron microscopy and density functional theory calculations.

Economic distress and cause-of-death patterns for black and non-black men in Chicago: reconsidering the relevance of classic epidemiological transition theory.

PubMed

Palazzo, Lorella; Guest, Avery; Almgren, Gunnar

2003-01-01

The mortality disadvantage of African Americans is well documented, but previous studies have not considered its implications for population theory in the general case of industrialized nation states with high levels of income inequality. This paper examines the relevance of classic epidemiological theory to the extremes of income and mortality observed in Chicago, one of America's most racially divided cities. We analyze cause-specific death rates for black and non-black male populations residing in Chicago's community areas by using linked data from the 1990 Census and from 1989-1991 individual death certificates. The same cause-of-death patterns explain much of the mortality of black and non-black men. These two major structures include one, degenerative diseases, the other, "tough-living" causes (accidents, homicides, and liver disease). Community socioeconomic status is strongly related to tough-living deaths within each racial group, and to degenerative deaths for African Americans. Black men's tough-living mortality is much greater than non-blacks', but their younger age structure suppresses their degenerative death rates. Aggregate unemployment and social disorganization account for the most salient disparities in mortality across racial groups. This patterning of mortality along a socioeconomic continuum supports epidemiological theory and extends its applicability to highly unequal populations within industrialized countries.

Thermalization and confinement in strongly coupled gauge theories

NASA Astrophysics Data System (ADS)

Ishii, Takaaki; Kiritsis, Elias; Rosen, Christopher

2016-11-01

Quantum field theories of strongly interacting matter sometimes have a useful holographic description in terms of the variables of a gravitational theory in higher dimensions. This duality maps time dependent physics in the gauge theory to time dependent solutions of the Einstein equations in the gravity theory. In order to better understand the process by which "real world" theories such as QCD behave out of thermodynamic equilibrium, we study time dependent perturbations to states in a model of a confining, strongly coupled gauge theory via holography. Operationally, this involves solving a set of non-linear Einstein equations supplemented with specific time dependent boundary conditions. The resulting solutions allow one to comment on the timescale by which the perturbed states thermalize, as well as to quantify the properties of the final state as a function of the perturbation parameters. We comment on the influence of the dual gauge theory's confinement scale on these results, as well as the appearance of a previously anticipated universal scaling regime in the "abrupt quench" limit.

Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system.

PubMed

Selli, Daniele; Baburin, Igor; Leoni, Stefano; Zhu, Zhen; Tománek, David; Seifert, Gotthard

2013-10-30

We investigate the interaction of a graphene monolayer with the C(111) diamond surface using ab initio density functional theory. To accommodate the lattice mismatch between graphene and diamond, the overlayer deforms into a wavy structure that binds strongly to the diamond substrate. The detached ridges of the wavy graphene overlayer behave electronically as free-standing polyacetylene chains with delocalized π electrons, separated by regions containing only sp(3) carbon atoms covalently bonded to the (111) diamond surface. We performed quantum transport calculations for different geometries of the system to study how the buckling of the graphene layer and the associated bonding to the diamond substrate affect the transport properties. The system displays high carrier mobility along the ridges and a wide transport gap in the direction normal to the ridges. These intriguing, strongly anisotropic transport properties qualify the hybrid graphene-diamond system as a viable candidate for electronic nanodevices.

A grounded theory study of 'turning into a strong nurse': Earthquake experiences and perspectives on disaster nursing education.

PubMed

Li, Yan; Turale, Sue; Stone, Teresa E; Petrini, Marcia

2015-09-01

While Asia has the dubious distinction of being the world's most natural disaster-prone area, disaster nursing education and training are sparse in many Asian countries, especially China where this study took place. To explore the earthquake disaster experiences of Chinese nurses and develop a substantive theory of earthquake disaster nursing that will help inform future development of disaster nursing education. A qualitative study employing grounded theory, informed by symbolic interactionism. Fifteen Chinese registered nurses from five hospitals in Jiangxi Province who undertook relief efforts after the 2008 Wenchuan Earthquake. Data were collected in 2012-2013 in digitally-recorded, semi-structured, in-depth interviews and reflective field notes, and analyzed using Glaser's grounded theory method. Participants were unprepared educationally and psychologically for their disaster work. Supporting the emergent theory of "working in that terrible environment", was the core category of "turning into a strong nurse", a process of three stages: "going to the disaster"; "immersing in the disaster"; and "trying to let disaster experiences fade away". The participants found themselves thrust in "terrible" scenes of destruction, experienced personal dangers and ethical dilemmas, and tried the best they could to help survivors, communities and themselves, with limited resources and confronting professional work. Our rich findings confirm those of other studies in China and elsewhere, that attention must be paid to disaster education and training for nurses, as well as the mental health of nurses who work in disaster areas. Emergent theory helps to inform nurse educators, researchers, leaders and policy makers in China, and elsewhere in developing strategies to better prepare nurses for future disasters, and assist communities to prepare for and recover after earthquake disasters. Copyright © 2015 Elsevier Ltd. All rights reserved.

Theory of activated penetrant diffusion in viscous fluids and colloidal suspensions

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth S.

2015-10-01

We heuristically formulate a microscopic, force level, self-consistent nonlinear Langevin equation theory for activated barrier hopping and non-hydrodynamic diffusion of a hard sphere penetrant in very dense hard sphere fluid matrices. Penetrant dynamics is controlled by a rich competition between force relaxation due to penetrant self-motion and collective matrix structural (alpha) relaxation. In the absence of penetrant-matrix attraction, three activated dynamical regimes are predicted as a function of penetrant-matrix size ratio which are physically distinguished by penetrant jump distance and the nature of matrix motion required to facilitate its hopping. The penetrant diffusion constant decreases the fastest with size ratio for relatively small penetrants where the matrix effectively acts as a vibrating amorphous solid. Increasing penetrant-matrix attraction strength reduces penetrant diffusivity due to physical bonding. For size ratios approaching unity, a distinct dynamical regime emerges associated with strong slaving of penetrant hopping to matrix structural relaxation. A crossover regime at intermediate penetrant-matrix size ratio connects the two limiting behaviors for hard penetrants, but essentially disappears if there are strong attractions with the matrix. Activated penetrant diffusivity decreases strongly with matrix volume fraction in a manner that intensifies as the size ratio increases. We propose and implement a quasi-universal approach for activated diffusion of a rigid atomic/molecular penetrant in a supercooled liquid based on a mapping between the hard sphere system and thermal liquids. Calculations for specific systems agree reasonably well with experiments over a wide range of temperature, covering more than 10 orders of magnitude of variation of the penetrant diffusion constant.

Theory of activated penetrant diffusion in viscous fluids and colloidal suspensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Rui; Schweizer, Kenneth S., E-mail: kschweiz@illinois.edu

2015-10-14

We heuristically formulate a microscopic, force level, self-consistent nonlinear Langevin equation theory for activated barrier hopping and non-hydrodynamic diffusion of a hard sphere penetrant in very dense hard sphere fluid matrices. Penetrant dynamics is controlled by a rich competition between force relaxation due to penetrant self-motion and collective matrix structural (alpha) relaxation. In the absence of penetrant-matrix attraction, three activated dynamical regimes are predicted as a function of penetrant-matrix size ratio which are physically distinguished by penetrant jump distance and the nature of matrix motion required to facilitate its hopping. The penetrant diffusion constant decreases the fastest with size ratiomore » for relatively small penetrants where the matrix effectively acts as a vibrating amorphous solid. Increasing penetrant-matrix attraction strength reduces penetrant diffusivity due to physical bonding. For size ratios approaching unity, a distinct dynamical regime emerges associated with strong slaving of penetrant hopping to matrix structural relaxation. A crossover regime at intermediate penetrant-matrix size ratio connects the two limiting behaviors for hard penetrants, but essentially disappears if there are strong attractions with the matrix. Activated penetrant diffusivity decreases strongly with matrix volume fraction in a manner that intensifies as the size ratio increases. We propose and implement a quasi-universal approach for activated diffusion of a rigid atomic/molecular penetrant in a supercooled liquid based on a mapping between the hard sphere system and thermal liquids. Calculations for specific systems agree reasonably well with experiments over a wide range of temperature, covering more than 10 orders of magnitude of variation of the penetrant diffusion constant.« less

Structure and stability of the N-hydroxyurea dimer: Post-Hartree-Fock quantum mechanical study

NASA Astrophysics Data System (ADS)

Jabalameli, Ali; Venkatraman, Ramaiyer; Nowek, Andrzej; Sullivan, Richard H.

2000-10-01

The potential energy surface (PES) search of the N-hydroxyurea dimer was searched with second-order Møller-Plesset perturbation theory (MP2) and the 6-31G(d,p) basis set. Eight local minimum energy structures have been found. Four of them have relatively strong (ΔE˜-10 to -13 kcal/mol) intermolecular interactions and the others are moderately strongly interacting species (ΔE˜-3 to -7 kcal/mol). Final estimation of interaction energies was performed using the larger 6-311G(df,pd) and 6-311G(2df,2pd) basis sets. The predicted interaction energies are ΔE=-14.26 kcal/mol and -3.43 kcal/mol for the strongest and the weakest interacting forms of the studied complex, respectively, at the MP2/6-311G(2df,2pd)//MP2/6-31G(d,p) level of theory. The self-consistent field (SCF) interaction energy decomposition indicates the important influence of the deformation term magnitude on ΔE(SCF). The calculated electron correlation contribution to ΔE(MP2) depends on the geometry of the system and varies from -0.5 to -5 kcal/mol. The estimated influence of water on the stability (free energy of hydration) of N-hydroxyurea dimers using the self-consistent isodensity polarized continuum (SCI-PCM) model of solvation varies from ˜-11 kcal/mol to ˜-21 kcal/mol. The forms predicted to be more strongly interacting species in gas phase are less influenced by hydration than the more weakly interacting ones.

Pb chains on reconstructed Si(335) surface

NASA Astrophysics Data System (ADS)

Krawiec, Mariusz

2009-04-01

The structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms, forming monoatomic chain located 0.2 nm above the surface. The presence of Pb chain leads to a strong rebonding of Si atoms at the step edge. The fact that Pb atoms occupy positions in the middle of terrace is consistent with scanning tunneling microscopy (STM) data and also confirmed by simulated STM images. The calculated band structure clearly shows one-dimensional metallic character. The calculated electronic bands remain in very good agreement with photoemission data.

The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation

NASA Astrophysics Data System (ADS)

Xu, Ying; Li, Fei; Sheng, Wei; Nie, Guo-Zheng; Yuan, Ding-Wang

2014-03-01

The electronic structure and formation energies of Ni-doped CuAlO2 are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO2. When Ni is doped into CuAlO2, it prefers to substitute Al-site. NiAl is a shallow acceptor, while NiCu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.

The interaction of excited atoms and few-cycle laser pulses

PubMed Central

Calvert, J. E.; Xu, Han; Palmer, A. J.; Glover, R. D.; Laban, D. E.; Tong, X. M.; Kheifets, A. S.; Bartschat, K.; Litvinyuk, I. V.; Kielpinski, D.; Sang, R. T.

2016-01-01

This work describes the first observations of the ionisation of neon in a metastable atomic state utilising a strong-field, few-cycle light pulse. We compare the observations to theoretical predictions based on the Ammosov-Delone-Krainov (ADK) theory and a solution to the time-dependent Schrödinger equation (TDSE). The TDSE provides better agreement with the experimental data than the ADK theory. We optically pump the target atomic species and measure the ionisation rate as the a function of different steady-state populations in the fine structure of the target state which shows significant ionisation rate dependence on populations of spin-polarised states. The physical mechanism for this effect is unknown. PMID:27666403

Housing, social support and people with schizophrenia: a grounded theory study.

PubMed

Browne, Graeme; Courtney, Mary

2005-04-01

The aim of this study was to develop a substantive grounded theory describing the relationship among housing, social support, and the mental health of people with schizophrenia. To achieve this aim, data were collected from people with schizophrenia living in boarding houses and living in their own home. Semi-structured in-depth interviews were conducted with 13 people with schizophrenia to explore their experiences and views regarding the impact of their housing on their mental health. Findings indicate a strong desire among all participants to live in their own home. When they do they feel they belong, they feel safe and most importantly they have greater opportunities to make and maintain supportive social relationships.

Horizontal axis wind turbine post stall airfoil characteristics synthesization

NASA Technical Reports Server (NTRS)

Tangler, James L.; Ostowari, Cyrus

1995-01-01

Blade-element/momentum performance prediction codes are routinely used for wind turbine design and analysis. A weakness of these codes is their inability to consistently predict peak power upon which the machine structural design and cost are strongly dependent. The purpose of this study was to compare post-stall airfoil characteristics synthesization theory to a systematically acquired wind tunnel data set in which the effects of aspect ratio, airfoil thickness, and Reynolds number were investigated. The results of this comparison identified discrepancies between current theory and the wind tunnel data which could not be resolved. Other factors not previously investigated may account for these discrepancies and have a significant effect on peak power prediction.

Layered interfaces between immiscible liquids studied by density-functional theory and molecular-dynamics simulations.

PubMed

Geysermans, P; Elyeznasni, N; Russier, V

2005-11-22

We present a study of the structure in the interface between two immiscible liquids by density-functional theory and molecular-dynamics calculations. The liquids are modeled by Lennard-Jones potentials, which achieve immiscibility by suppressing the attractive interaction between unlike particles. The density profiles of the liquids display oscillations only in a limited part of the simple liquid-phase diagram (rho,T). When approaching the liquid-vapor coexistence, a significant depletion appears while the layering behavior of the density profile vanishes. By analogy with the liquid-vapor interface and the analysis of the adsorption this behavior is suggested to be strongly related to the drying transition.

Runaway relaxion monodromy

NASA Astrophysics Data System (ADS)

McAllister, Liam; Schwaller, Pedro; Servant, Geraldine; Stout, John; Westphal, Alexander

2018-02-01

We examine the relaxion mechanism in string theory. An essential feature is that an axion winds over N ≫ 1 fundamental periods. In string theory realizations via axion monodromy, this winding number corresponds to a physical charge carried by branes or fluxes. We show that — in the context of NS5-brane axion monodromy — this charge backreacts on the compact space, ruining the structure of the relaxion action. In particular, the barriers generated by strong gauge dynamics have height ∝ e - N , so the relaxion does not stop when the Higgs acquires a vev. Backreaction of monodromy charge can therefore spoil the relaxion mechanism. We comment on the limitations of technical naturalness arguments in this context.

The interaction of excited atoms and few-cycle laser pulses.

PubMed

Calvert, J E; Xu, Han; Palmer, A J; Glover, R D; Laban, D E; Tong, X M; Kheifets, A S; Bartschat, K; Litvinyuk, I V; Kielpinski, D; Sang, R T

2016-09-26

This work describes the first observations of the ionisation of neon in a metastable atomic state utilising a strong-field, few-cycle light pulse. We compare the observations to theoretical predictions based on the Ammosov-Delone-Krainov (ADK) theory and a solution to the time-dependent Schrödinger equation (TDSE). The TDSE provides better agreement with the experimental data than the ADK theory. We optically pump the target atomic species and measure the ionisation rate as the a function of different steady-state populations in the fine structure of the target state which shows significant ionisation rate dependence on populations of spin-polarised states. The physical mechanism for this effect is unknown.

Orbit-induced localized spin angular momentum in strong focusing of optical vectorial vortex beams

NASA Astrophysics Data System (ADS)

Li, Manman; Cai, Yanan; Yan, Shaohui; Liang, Yansheng; Zhang, Peng; Yao, Baoli

2018-05-01

Light beams may carry optical spin or orbital angular momentum, or both. The spin and orbital parts manifest themselves by the ellipticity of the state of polarization and the vortex structure of phase of light beams, separately. Optical spin and orbit interaction, arising from the interaction between the polarization and the spatial structure of light beams, has attracted enormous interest recently. The optical spin-to-orbital angular momentum conversion under strong focusing is well known, while the converse process, orbital-to-spin conversion, has not been reported so far. In this paper, we predict in theory that the orbital angular momentum can induce a localized spin angular momentum in strong focusing of a spin-free azimuthal polarization vortex beam. This localized longitudinal spin of the focused field can drive the trapped particle to spin around its own axis. This investigation provides a new degree of freedom for spinning particles by using a vortex phase, which may have considerable potentials in optical spin and orbit interaction, light-beam shaping, or optical manipulation.

Kinetic theory for strongly coupled Coulomb systems

NASA Astrophysics Data System (ADS)

Dufty, James; Wrighton, Jeffrey

2018-01-01

The calculation of dynamical properties for matter under extreme conditions is a challenging task. The popular Kubo-Greenwood model exploits elements from equilibrium density-functional theory (DFT) that allow a detailed treatment of electron correlations, but its origin is largely phenomenological; traditional kinetic theories have a more secure foundation but are limited to weak ion-electron interactions. The objective here is to show how a combination of the two evolves naturally from the short-time limit for the generator of the effective single-electron dynamics governing time correlation functions without such limitations. This provides a theoretical context for the current DFT-related approach, the Kubo-Greenwood model, while showing the nature of its corrections. The method is to calculate the short-time dynamics in the single-electron subspace for a given configuration of the ions. This differs from the usual kinetic theory approach in which an average over the ions is performed as well. In this way the effective ion-electron interaction includes strong Coulomb coupling and is shown to be determined from DFT. The correlation functions have the form of the random-phase approximation for an inhomogeneous system but with renormalized ion-electron and electron-electron potentials. The dynamic structure function, density response function, and electrical conductivity are calculated as examples. The static local field corrections in the dielectric function are identified in this way. The current analysis is limited to semiclassical electrons (quantum statistical potentials), so important quantum conditions are excluded. However, a quantization of the kinetic theory is identified for broader application while awaiting its detailed derivation.

Near-edge X-ray absorption spectra for metallic Cu and Mn

NASA Astrophysics Data System (ADS)

Greaves, G. N.; Durham, P. J.; Diakun, G.; Quinn, P.

1981-11-01

The measurement of X-ray absorption fine structure of metals- both in the extended region (EXAFS) as well as in the near edge region (XANES)-has been widely discussed (see refs 1-6 for Cu and refs 7-9 for Mn). The recent availability of intense X-ray fluxes from storage rings has usually been exploited for EXAFS leaving the XANES often with poorer resolution than earlier work performed on conventional sources (for example, compare the near edge structure for copper in ref. 1 with refs 3 or 6). In addition, whilst the theory and analysis of EXAFS is relatively well-established2,10, a theory for the strong scattering regime near to the absorption edge has only recently been developed11. We report here the first high resolution XANES spectra for Cu and Mn which were performed at the SRS storage ring at Daresbury. Although both metals have close-packed structures consisting of atoms of similar size their local atomic structure is different in detail. Significant differences are found in their respective XANES reflecting the senstivity of this region of the X-ray absorption fine structure to the local atomic structure. Spectra for the two metals have been analysed using the new multiple scattering formalism. This is a real space calculation and unlike a conventional band structure approach it does not require structural periodicity but works from the local arrangement of atoms.

The two-dimensional kinetic ballooning theory for ion temperature gradient mode in tokamak

NASA Astrophysics Data System (ADS)

Xie, T.; Zhang, Y. Z.; Mahajan, S. M.; Hu, S. L.; He, Hongda; Liu, Z. Y.

2017-10-01

The two-dimensional (2D) kinetic ballooning theory is developed for the ion temperature gradient mode in an up-down symmetric equilibrium (illustrated via concentric circular magnetic surfaces). The ballooning transform converts the basic 2D linear gyro-kinetic equation into two equations: (1) the lowest order equation (ballooning equation) is an integral equation essentially the same as that reported by Dong et al., [Phys. Fluids B 4, 1867 (1992)] but has an undetermined Floquet phase variable, (2) the higher order equation for the rapid phase envelope is an ordinary differential equation in the same form as the 2D ballooning theory in a fluid model [Xie et al., Phys. Plasmas 23, 042514 (2016)]. The system is numerically solved by an iterative approach to obtain the (phase independent) eigen-value. The new results are compared to the two earlier theories. We find a strongly modified up-down asymmetric mode structure, and non-trivial modifications to the eigen-value.

Orientation-dependent integral equation theory for a two-dimensional model of water

NASA Astrophysics Data System (ADS)

Urbič, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A.

2003-03-01

We develop an integral equation theory that applies to strongly associating orientation-dependent liquids, such as water. In an earlier treatment, we developed a Wertheim integral equation theory (IET) that we tested against NPT Monte Carlo simulations of the two-dimensional Mercedes Benz model of water. The main approximation in the earlier calculation was an orientational averaging in the multidensity Ornstein-Zernike equation. Here we improve the theory by explicit introduction of an orientation dependence in the IET, based upon expanding the two-particle angular correlation function in orthogonal basis functions. We find that the new orientation-dependent IET (ODIET) yields a considerable improvement of the predicted structure of water, when compared to the Monte Carlo simulations. In particular, ODIET predicts more long-range order than the original IET, with hexagonal symmetry, as expected for the hydrogen bonded ice in this model. The new theoretical approximation still errs in some subtle properties; for example, it does not predict liquid water's density maximum with temperature or the negative thermal expansion coefficient.

Density-Functional Theory with Optimized Effective Potential and Self-Interaction Correction for the Double Ionization of He and Be Atoms

NASA Astrophysics Data System (ADS)

Heslar, John; Telnov, Dmitry; Chu, Shih-I.

2012-06-01

We present a self-interaction-free (SIC) time-dependent density-functional theory (TDDFT) for the treatment of double ionization processes of many-electron systems. The method is based on the Krieger-Li-Iafrate (KLI) treatment of the optimized effective potential (OEP) theory and the incorporation of an explicit self-interaction correction (SIC) term. In the framework of the time-dependent density functional theory, we have performed 3D calculations of double ionization of He and Be atoms by strong near-infrared laser fields. We make use of the exchange-correlation potential with the integer discontinuity which improves the description of the double ionization process. We found that proper description of the double ionization requires the TDDFT exchange-correlation potential with the discontinuity with respect to the variation of the spin particle numbers (SPN) only. The results for the intensity-dependent probabilities of single and double ionization are presented and reproduce the famous ``knee'' structure.

Electrolytes in a nanometer slab-confinement: Ion-specific structure and solvation forces

NASA Astrophysics Data System (ADS)

Kalcher, Immanuel; Schulz, Julius C. F.; Dzubiella, Joachim

2010-10-01

We study the liquid structure and solvation forces of dense monovalent electrolytes (LiCl, NaCl, CsCl, and NaI) in a nanometer slab-confinement by explicit-water molecular dynamics (MD) simulations, implicit-water Monte Carlo (MC) simulations, and modified Poisson-Boltzmann (PB) theories. In order to consistently coarse-grain and to account for specific hydration effects in the implicit methods, realistic ion-ion and ion-surface pair potentials have been derived from infinite-dilution MD simulations. The electrolyte structure calculated from MC simulations is in good agreement with the corresponding MD simulations, thereby validating the coarse-graining approach. The agreement improves if a realistic, MD-derived dielectric constant is employed, which partially corrects for (water-mediated) many-body effects. Further analysis of the ionic structure and solvation pressure demonstrates that nonlocal extensions to PB (NPB) perform well for a wide parameter range when compared to MC simulations, whereas all local extensions mostly fail. A Barker-Henderson mapping of the ions onto a charged, asymmetric, and nonadditive binary hard-sphere mixture shows that the strength of structural correlations is strongly related to the magnitude and sign of the salt-specific nonadditivity. Furthermore, a grand canonical NPB analysis shows that the Donnan effect is dominated by steric correlations, whereas solvation forces and overcharging effects are mainly governed by ion-surface interactions. However, steric corrections to solvation forces are strongly repulsive for high concentrations and low surface charges, while overcharging can also be triggered by steric interactions in strongly correlated systems. Generally, we find that ion-surface and ion-ion correlations are strongly coupled and that coarse-grained methods should include both, the latter nonlocally and nonadditive (as given by our specific ionic diameters), when studying electrolytes in highly inhomogeneous situations.

Mean-Field Models of Structure and Dispersion of Polymer-nanoparticle Mixtures

DTIC Science & Technology

2010-07-29

out of the seminal descriptions of the wetting and dewetting of polymer melts on polymer brushes advanced by Leibler and coworkers.118,119 Explicitly...using scaling ideas and strong segregation theory calculations they delineated the regions where the matrix polymer wets or dewets the brush. In the...Explicitly, when dewetting of the melt chains is expected ( dry brush). In other words, situations involving long matrix polymers and/or densely grafted

An intergenerational program for persons with dementia using Montessori methods.

PubMed

Camp, C J; Judge, K S; Bye, C A; Fox, K M; Bowden, J; Bell, M; Valencic, K; Mattern, J M

1997-10-01

An intergenerational program bringing together older adults with dementia and preschool children in one-on-one interactions is described. Montessori activities, which have strong ties to physical and occupational therapy, as well as to theories of developmental and cognitive psychology, are used as the context for these interactions. Our experience indicates that older adults with dementia can still serve as effective mentors and teachers to children in an appropriately structured setting.

Preparing for Electronic Medical Record Implementation: Carolina Care Communication in an Electronic Environment.

PubMed

Carroll, Tracy; Tonges, Mary; Ray, Joel

2017-11-01

This article describes 1 organization's successful approach to mitigating the potential negative effects of a new electronic medical record on patient experience. The Carolina Care model, developed at the University of North Carolina Hospitals to actualize caring theory in practice, helped to structure and greatly facilitate this work. Seven focus areas were integrated to create the "Communication in an Electronic Environment" program with a strong emphasis on nurse-patient communication.

High-Spin Structures as the Probes of Proton-Neutron Pairing

NASA Astrophysics Data System (ADS)

Afanasjev, A. V.

Rotating N = Z nuclei in the mass A = 58-80 region have been studied within the framework of isovector mean field theory. Available data is well and systematically described in the calculations. The present study supports the presence of strong isovector np pair field at low spin, which is, however, destroyed at high spin. No clear evidence for the existence of the isoscalar t = 0 np pairing has been found.

Explicit formulae for Yang-Mills-Einstein amplitudes from the double copy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chiodaroli, Marco; Günaydin, Murat; Johansson, Henrik

Using the double-copy construction of Yang-Mills-Einstein theories formulated in our earlier work, we obtain compact presentations for single-trace Yang-Mills-Einstein tree amplitudes with up to five external gravitons and an arbitrary number of gluons. These are written as linear combinations of color-ordered Yang-Mills trees, where the coefficients are given by color/kinematics-satisfying numerators in a Yang-Mills + φ 3 theory. The construction outlined in this paper holds in general dimension and extends straightforwardly to supergravity theories. For one, two, and three external gravitons, our expressions give identical or simpler presentations of amplitudes already constructed through string-theory considerations or the scattering equations formalism.more » Our results are based on color/kinematics duality and gauge invariance, and strongly hint at a recursive structure underlying the single-trace amplitudes with an arbitrary number of gravitons. We also present explicit expressions for all-loop single-graviton Einstein-Yang-Mills amplitudes in terms of Yang-Mills amplitudes and, through gauge invariance, derive new all-loop amplitude relations for Yang-Mills theory.« less

Explicit formulae for Yang-Mills-Einstein amplitudes from the double copy

DOE PAGES

Chiodaroli, Marco; Günaydin, Murat; Johansson, Henrik; ...

2017-07-03

Using the double-copy construction of Yang-Mills-Einstein theories formulated in our earlier work, we obtain compact presentations for single-trace Yang-Mills-Einstein tree amplitudes with up to five external gravitons and an arbitrary number of gluons. These are written as linear combinations of color-ordered Yang-Mills trees, where the coefficients are given by color/kinematics-satisfying numerators in a Yang-Mills + φ 3 theory. The construction outlined in this paper holds in general dimension and extends straightforwardly to supergravity theories. For one, two, and three external gravitons, our expressions give identical or simpler presentations of amplitudes already constructed through string-theory considerations or the scattering equations formalism.more » Our results are based on color/kinematics duality and gauge invariance, and strongly hint at a recursive structure underlying the single-trace amplitudes with an arbitrary number of gravitons. We also present explicit expressions for all-loop single-graviton Einstein-Yang-Mills amplitudes in terms of Yang-Mills amplitudes and, through gauge invariance, derive new all-loop amplitude relations for Yang-Mills theory.« less

Student perception and conceptual development as represented by student mental models of atomic structure

NASA Astrophysics Data System (ADS)

Park, Eun Jung

The nature of matter based upon atomic theory is a principal concept in science; hence, how to teach and how to learn about atoms is an important subject for science education. To this end, this study explored student perceptions of atomic structure and how students learn about this concept by analyzing student mental models of atomic structure. Changes in student mental models serve as a valuable resource for comprehending student conceptual development. Data was collected from students who were taking the introductory chemistry course. Responses to course examinations, pre- and post-questionnaires, and pre- and post-interviews were used to analyze student mental models of atomic structure. First, this study reveals that conceptual development can be achieved, either by elevating mental models toward higher levels of understanding or by developing a single mental model. This study reinforces the importance of higher-order thinking skills to enable students to relate concepts in order to construct a target model of atomic structure. Second, Bohr's orbital structure seems to have had a strong influence on student perceptions of atomic structure. With regard to this finding, this study suggests that it is instructionally important to teach the concept of "orbitals" related to "quantum theory." Third, there were relatively few students who had developed understanding at the level of the target model, which required student understanding of the basic ideas of quantum theory. This study suggests that the understanding of atomic structure based on the idea of quantum theory is both important and difficult. Fourth, this study included different student assessments comprised of course examinations, questionnaires, and interviews. Each assessment can be used to gather information to map out student mental models. Fifth, in the comparison of the pre- and post-interview responses, this study showed that high achieving students moved toward more improved models or to advanced levels of understanding. The analysis of mental models in this study has provided information describing student understanding of the nature and structure of an atom. In addition to an assessment of student cognition, information produced from this study can serve as an important resource for curriculum development, teacher education, and instruction.

Optical investigation of the strong spin-orbit-coupled magnetic semimetal YbMnBi2

NASA Astrophysics Data System (ADS)

Chaudhuri, Dipanjan; Cheng, Bing; Yaresko, Alexander; Gibson, Quinn D.; Cava, R. J.; Armitage, N. P.

2017-08-01

Strong spin-orbit coupling (SOC) can result in ground states with nontrivial topological properties. The situation is even richer in magnetic systems where the magnetic ordering can potentially have strong influence over the electronic band structure. The class of A MnBi2 (A = Sr, Ca) compounds are important in this context as they are known to host massive Dirac fermions with strongly anisotropic dispersion, which is believed to be due to the interplay between strong SOC and magnetic degrees of freedom. We report the optical conductivity of YbMnBi2, a newly discovered member of this family and a proposed Weyl semimetal (WSM) candidate with broken time reversal symmetry. Together with density functional theory (DFT) band-structure calculations, we show that the complex conductivity can be interpreted as the sum of an intraband Drude response and interband transitions. We argue that the canting of the magnetic moments that has been proposed to be essential for the realization of the WSM in an otherwise antiferromagnetically ordered system is not necessary to explain the optical conductivity. We believe our data is explained qualitatively by the uncanted magnetic structure with a small offset of the chemical potential from strict stochiometry. We find no definitive evidence of a bulk Weyl nodes. Instead, we see signatures of a gapped Dirac dispersion, common in other members of A MnBi2 family or compounds with similar 2D network of Bi atoms. We speculate that the evidence for a WSM seen in ARPES arises through a surface magnetic phase. Such an assumption reconciles all known experimental data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quennet, Marcel, E-mail: marcel.quennet@fu-berlin.de; Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin; Ritscher, Anna

In this work the Cu/Zn order-disorder transition in Cu{sub 2}ZnSnS{sub 4} kesterites on Wyckoff positions 2c and 2d was investigated by a structural and electronic analysis in theory and experiment. For experimental investigations stoichiometric samples with different Cu/Zn order, annealed in the temperature range of 473–623 K and afterwards quenched, were used. The optical gaps were determined using the Derivation of Absorption Spectrum Fitting (DASF) method. Furthermore, the order-disorder transition was examined by DFT calculations for a closer analysis of the origins of the reduced band gap, showing a good agreement with experimental data with respect to structural and electronicmore » properties. Our studies show a slight increase of lattice parameter c in the kesterite lattice with increasing disorder. Additionally, a reduced band gap was observed with increasing disorder, which is an effect of newly occurring binding motifs in the disordered kesterite structure. - Highlights: • Experimental and theoretical investigation on the order-disorder transition in kesterites. • Slight enlargements of lattice constants due to disorder in experiment and theory. • Strong band gap fluctuations with decreasing order. • Electronic structure deviations due to changing binding motifs. • Disorder as possible main source of low open-circuit voltages.« less

Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.; Wang, Hai; Wu, Zhenlin; Gardener, Jules; Heutz, Sandrine; Jones, Tim; Aeppli, Gabriel

2012-12-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine (Cu(II)Pc) crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green's function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α- and β-phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

NASA Astrophysics Data System (ADS)

Wu, Wei; Fisher, A. J.; Harrison, N. M.

2011-07-01

We calculate the electronic structure and exchange interactions in a copper(II)phthalocyanine [Cu(II)Pc] crystal as a one-dimensional molecular chain using hybrid exchange density functional theory (DFT). In addition, the intermolecular exchange interactions are also calculated in a molecular dimer using Green’s function perturbation theory (GFPT) to illustrate the underlying physics. We find that the exchange interactions depend strongly on the stacking angle, but weakly on the sliding angle (defined in the text). The hybrid DFT calculations also provide an insight into the electronic structure of the Cu(II)Pc molecular chain and demonstrate that on-site electron correlations have a significant effect on the nature of the ground state, the band gap, and magnetic excitations. The exchange interactions predicted by our DFT calculations and GFPT calculations agree qualitatively with the recent experimental results on newly found η-Cu(II)Pc and the previous results for the α and β phases. This work provides a reliable theoretical basis for the further application of Cu(II)Pc to molecular spintronics and organic-based quantum information processing.

High thermoelectric performances of monolayer SnSe allotropes.

PubMed

Hu, Zi-Yu; Li, Kai-Yue; Lu, Yong; Huang, Yan; Shao, Xiao-Hong

2017-10-26

α-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and a high power factor. Since the thermoelectric properties of a material have a strong dependence on its crystal structure, we study the energetic and thermoelectric properties of four new monolayer phases of SnSe (β, γ, δ and ε) together with α-SnSe using the ab initio density functional theory method. The calculated electronic structures show that all five phases are semiconductors with different band gaps. The α, β, γ, and δ phases have an indirect band gap with the hybridization of sp 2 orbitals, whereas the ε phase has a direct band with the hybridization of sp 3 orbitals. The thermoelectric transport properties and coefficients are obtained from the electronic structure using semi-classical Boltzmann theory, and the results indicate that the four new phases of SnSe (β, γ, δ and ε) all have better thermoelectric properties compared with the reported α phase. The predicted ZT value for the β-SnSe phase is 2.06 at 300 K, suggesting that it has great potential for novel thermoelectric applications.

Infrared Multiple Photon Dissociation Spectroscopy of Sodium and Potassium Chlorate Anions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ryan P. Dain; Christopher M. Leavitt; Jos Oomens

2010-01-01

The structures of gas-phase, metal chlorate anions with the formula [M(ClO3)2]-, M=Na and K, were determined using tandem mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. Structural assignments for both anions are based on comparisons of the experimental vibrational spectra for the two species to those predicted by density functional theory and involve conformations that feature either bidentate or tridentate coordination of the cation by chlorate. Our results strongly suggest that a structure in which both chlorate anions are bidentate ligands is preferred for [Na(ClO3)2]-. However, for [K(ClO3)2]- the best agreement between experimental and theoretical spectra is obtained frommore » a composite of predicted spectra for which the chlorate anions are either both bidentate or both tridentate ligands. In general, we find that the overall accuracy of DFT calculations for prediction of IR spectra is dependent on both functional and basis set, with best agreement achieved using frequencies generated at the B3LYP/6-311+g(3df) level of theory.« less

Infrared multiple photon dissociation spectroscopy of sodium and potassium chlorate anions.

PubMed

Dain, Ryan P; Leavitt, Christopher M; Oomens, Jos; Steill, Jeffrey D; Groenewold, Gary S; Van Stipdonk, Michael J

2010-01-01

The structures of gas-phase, metal chlorate anions with the formula [M(ClO(3))(2)](-), M = Na and K, were determined using tandem mass spectrometry and infrared multiple photon dissociation (IRMPD) spectroscopy. Structural assignments for both anions are based on comparisons of the experimental vibrational spectra for the two species with those predicted by density functional theory (DFT) and involve conformations that feature either bidentate or tridentate coordination of the cation by chlorate. Our results strongly suggest that a structure in which both chlorate anions are bidentate ligands is preferred for [Na(ClO(3))(2)](-). However, for [K(ClO(3))(2)](-) the best agreement between experimental and theoretical spectra is obtained from a composite of predicted spectra for which the chlorate anions are either both bidentate or both tridentate ligands. In general, we find that the overall accuracy of DFT calculations for prediction of IR spectra is dependent on both functional and basis set, with best agreement achieved using frequencies generated at the B3LYP/6-311+g(3df) level of theory. Copyright 2009 John Wiley & Sons, Ltd.

Polarity-Dependent Vortex Pinning and Spontaneous Vortex-Antivortex Structures in Superconductor/Ferromagnet Hybrids

NASA Astrophysics Data System (ADS)

Bending, Simon J.; Milošević, Milorad V.; Moshchalkov, Victor V.

Hybrid structures composed of superconducting films that are magnetically coupled to arrays of nanoscale ferromagnetic dots have attracted enormous interest in recent years. Broadly speaking, such systems fall into one of two distinct regimes. Ferromagnetic dots with weak moments pin free vortices, leading to enhanced superconducting critical currents, particularly when the conditions for commensurability are satisfied. Dots with strong moments spontaneously generate one or more vortex-antivortex (V-AV) pairs which lead to a rich variety of pinning, anti-pinning and annihilation phenomena. We describe high resolution Hall probe microscopy of flux structures in various hybrid samples composed of superconducting Pb films deposited on arrays of ferromagnetic Co or Co/Pt dots with both weak and strong moments. We show directly that dots with very weak perpendicular magnetic moments do not induce vortex-antivortex pairs, but still act as strong polarity-dependent vortex pinning centres for free vortices. In contrast, we have directly observed spontaneous V-AV pairs induced by large moment dots with both in-plane and perpendicular magnetic anisotropy, and studied the rich physical phenomena that arise when they interact with added "free" (anti)fluxons in an applied magnetic field. The interpretation of our imaging results is supported by bulk magnetometry measurements and state-of-the-art Ginzburg-Landau and London theory calculations.

Vainshtein screening in scalar-tensor theories before and after GW170817: Constraints on theories beyond Horndeski

NASA Astrophysics Data System (ADS)

Dima, Alexandru; Vernizzi, Filippo

2018-05-01

Screening mechanisms are essential features of dark energy models mediating a fifth force on large scales. We study the regime of strong scalar field nonlinearities, known as Vainshtein screening, in the most general scalar-tensor theories propagating a single scalar degree of freedom. We first develop an effective approach to parametrize cosmological perturbations beyond linear order for these theories. In the quasistatic limit, the fully nonlinear effective Lagrangian contains six independent terms, one of which starts at cubic order in perturbations. We compute the two gravitational potentials around a spherical body. Outside and near the body, screening reproduces standard gravity, with a modified gravitational coupling. Inside the body, the two potentials are different and depend on the density profile, signalling the breaking of the Vainshtein screening. We provide the most general expressions for these modifications, revising and extending previous results. We apply our findings to show that the combination of the GW170817 event, the Hulse-Taylor pulsar and stellar structure physics, constrain the parameters of these general theories at the level of 10-1, and of Gleyzes-Langlois-Piazza-Vernizzi theories at the level of 10-2.

Quarks, Symmetries and Strings - a Symposium in Honor of Bunji Sakita's 60th Birthday

NASA Astrophysics Data System (ADS)

Kaku, M.; Jevicki, A.; Kikkawa, K.

1991-04-01

The Table of Contents for the full book PDF is as follows: * Preface * Evening Banquet Speech * I. Quarks and Phenomenology * From the SU(6) Model to Uniqueness in the Standard Model * A Model for Higgs Mechanism in the Standard Model * Quark Mass Generation in QCD * Neutrino Masses in the Standard Model * Solar Neutrino Puzzle, Horizontal Symmetry of Electroweak Interactions and Fermion Mass Hierarchies * State of Chiral Symmetry Breaking at High Temperatures * Approximate |ΔI| = 1/2 Rule from a Perspective of Light-Cone Frame Physics * Positronium (and Some Other Systems) in a Strong Magnetic Field * Bosonic Technicolor and the Flavor Problem * II. Strings * Supersymmetry in String Theory * Collective Field Theory and Schwinger-Dyson Equations in Matrix Models * Non-Perturbative String Theory * The Structure of Non-Perturbative Quantum Gravity in One and Two Dimensions * Noncritical Virasoro Algebra of d < 1 Matrix Model and Quantized String Field * Chaos in Matrix Models ? * On the Non-Commutative Symmetry of Quantum Gravity in Two Dimensions * Matrix Model Formulation of String Field Theory in One Dimension * Geometry of the N = 2 String Theory * Modular Invariance form Gauge Invariance in the Non-Polynomial String Field Theory * Stringy Symmetry and Off-Shell Ward Identities * q-Virasoro Algebra and q-Strings * Self-Tuning Fields and Resonant Correlations in 2d-Gravity * III. Field Theory Methods * Linear Momentum and Angular Momentum in Quaternionic Quantum Mechanics * Some Comments on Real Clifford Algebras * On the Quantum Group p-adics Connection * Gravitational Instantons Revisited * A Generalized BBGKY Hierarchy from the Classical Path-Integral * A Quantum Generated Symmetry: Group-Level Duality in Conformal and Topological Field Theory * Gauge Symmetries in Extended Objects * Hidden BRST Symmetry and Collective Coordinates * Towards Stochastically Quantizing Topological Actions * IV. Statistical Methods * A Brief Summary of the s-Channel Theory of Superconductivity * Neural Networks and Models for the Brain * Relativistic One-Body Equations for Planar Particles with Arbitrary Spin * Chiral Property of Quarks and Hadron Spectrum in Lattice QCD * Scalar Lattice QCD * Semi-Superconductivity of a Charged Anyon Gas * Two-Fermion Theory of Strongly Correlated Electrons and Charge-Spin Separation * Statistical Mechanics and Error-Correcting Codes * Quantum Statistics

Why are men more likely to support group-based dominance than women? The mediating role of gender identification.

PubMed

Dambrun, Michaël; Duarte, Sandra; Guimond, Serge

2004-06-01

Arguing from a sociobiological perspective, Sidanius and Pratto (1999) have shown that the male/female difference in social dominance orientation (SDO) is largely invariant across cultural, situational and contextual boundaries. The main objective of this study was to test the validity of Social Dominance Theory (SDT) by contrasting it with a model derived from Social Identity Theory (SIT). More specifically, while SIT predicts that gender identification mediates the effect of gender on SDO, SDT predicts the reverse. According to SDT, the degree to which men and women endorse status legitimizing ideology should determine to what extent they identify with their gender group. Using structural equation modelling, the results provide strong support for the SIT model and no support for SDT predictions. Implications of these results for social dominance theory and its sociobiologically based invariance hypothesis are discussed.

DOE Theory Graduate Student Fellowship: Gustavo Marques Tavares

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmaltz, Martin

2015-12-30

Marques Tavares was awarded a fellowship for his proposal “The ttbar asymmetry and beyond” to starting in September 2012. This is the final report summarizing the research activities and accomplishments achieved with this grant support. With support from the DOE graduate fellowship Marques Tavares, Katz and Xu at BU have investigated a new technique for obtaining quantitative results in strongly coupled field theories with broken conformal invariance. Such theories are especially interesting as they may be candidates for physics beyond the standard model with possible applications to strongly coupled electroweak symmetry breaking. However, because of the strong coupling even qualitativemore » results about the spectrum of such theories are not rigorously understood.« less

Structural modifications due to interface chemistry at metal-nitride interfaces

DOE PAGES

Yadav, S. K.; Shao, S.; Wang, J.; ...

2015-11-27

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. As a result, corresponding to structural energiesmore » of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces.« less

Structural modifications due to interface chemistry at metal-nitride interfaces

PubMed Central

Yadav, S. K.; Shao, S.; Wang, J.; Liu, X.-Y.

2015-01-01

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. Corresponding to structural energies of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces. PMID:26611639

The Neutral Pentaquark

NASA Astrophysics Data System (ADS)

Moon, Russell; Calvo, Fabian; Vasiliev, Victor

2006-04-01

Using the principles of the Vortex Theory, it was discovered that when the gamma ray strikes a nucleon, the positively charged pentaquark [and the K^- meson] had to be created by the collision with neutron. This discovery further reveals that if the gamma ray strikes a proton it can create a Neutral Pentaquark [and a D^+ meson]. The neutral pentaquark will consist of an up, up, down, down, and an anti-charm quark, while the D^+ meson will consist of a charm and an anti-down quark. The neutral pentaquark will later decay into a neutron and D^0 meson. Because the vortex theory also reveals that the strong force couples a proton to a neutron, the neutron that was coupled to the proton in the nucleus will also be found amid the debris particles. 1. R. G. Moon, The Vortex Theory, The Beginning. Gordons Publications of Fort Lauderdale Fla., 2003, 184 pp. 2. R. G. Moon, The Vortex Theory Explains the Quark Theory. Gordons Publications of Fort Lauderdale Fla., 2005, 205 pp. 3. R.G. Moon, V.V. Vasiliev, The bases of the vortex theory, Book of abstracts The 53 International Meeting on Nuclear Spectroscopy and Nuclear structure, NUCLEUS-2003, October 7-10, 2003, Moscow, St.-Petersburg, Russia, 2003, p.251 4. R.G. Moon, V.V. Vasiliev, The Vortex Theory and Some Interaction in Nuclear Physics, Book of abstracts The 54 International Meeting on Nuclear Spectroscopy and Nuclear Structure, NUCLEUS-2004, June 22-25, 2004, Belgorod, Russia, 2004, p.259 5. R.G. Moon, V.V. Vasiliev. Explanation of the Conservation of Lepton Number, Book of abstracts LV National Conference on Nuclear Physics, Frontiers in the Physics of Nucleus, June 28-July 1, 2005, Saint-Petersburg, Russia, 2005, p. 347

Theory of activated glassy dynamics in randomly pinned fluids.

PubMed

Phan, Anh D; Schweizer, Kenneth S

2018-02-07

We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

Theory of activated glassy dynamics in randomly pinned fluids

NASA Astrophysics Data System (ADS)

Phan, Anh D.; Schweizer, Kenneth S.

2018-02-01

We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization [elastically collective nonlinear Langevin equation (ECNLE) theory] of activated dynamics in bulk spherical particle liquids to address the influence of random particle pinning on structural relaxation. The simplest neutral confinement model is analyzed for hard spheres where there is no change of the equilibrium pair structure upon particle pinning. As the pinned fraction grows, cage scale dynamical constraints are intensified in a manner that increases with density. This results in the mobile particles becoming more transiently localized, with increases of the jump distance, cage scale barrier, and NLE theory mean hopping time; subtle changes of the dynamic shear modulus are predicted. The results are contrasted with recent simulations. Similarities in relaxation behavior are identified in the dynamic precursor regime, including a roughly exponential, or weakly supra-exponential, growth of the alpha time with pinning fraction and a reduction of dynamic fragility. However, the increase of the alpha time with pinning predicted by the local NLE theory is too small and severely so at very high volume fractions. The strong deviations are argued to be due to the longer range collective elasticity aspect of the problem which is expected to be modified by random pinning in a complex manner. A qualitative physical scenario is offered for how the three distinct aspects that quantify the elastic barrier may change with pinning. ECNLE theory calculations of the alpha time are then presented based on the simplest effective-medium-like treatment for how random pinning modifies the elastic barrier. The results appear to be consistent with most, but not all, trends seen in recent simulations. Key open problems are discussed with regard to both theory and simulation.

Statistical mechanics explanation for the structure of ocean eddies and currents

NASA Astrophysics Data System (ADS)

Venaille, A.; Bouchet, F.

2010-12-01

The equilibrium statistical mechanics of two dimensional and geostrophic flows predicts the outcome for the large scales of the flow, resulting from the turbulent mixing. This theory has been successfully applied to describe detailed properties of Jupiter's Great Red Spot. We discuss the range of applicability of this theory to ocean dynamics. It is able to reproduce mesoscale structures like ocean rings. It explains, from statistical mechanics, the westward drift of rings at the speed of non dispersive baroclinic waves, and the recently observed (Chelton and col.) slower northward drift of cyclonic eddies and southward drift of anticyclonic eddies. We also uncover relations between strong eastward mid-basin inertial jets, like the Kuroshio extension and the Gulf Stream, and statistical equilibria. We explain under which conditions such strong mid-basin jets can be understood as statistical equilibria. We claim that these results are complementary to the classical Sverdrup-Munk theory: they explain the inertial part basin dynamics, the jets structure and location, using very simple theoretical arguments. References: A. VENAILLE and F. BOUCHET, Ocean rings and jets as statistical equilibrium states, submitted to JPO F. BOUCHET and A. VENAILLE, Statistical mechanics of two-dimensional and geophysical flows, arxiv ...., submitted to Physics Reports P. BERLOFF, A. M. HOGG, W. DEWAR, The Turbulent Oscillator: A Mechanism of Low- Frequency Variability of the Wind-Driven Ocean Gyres, Journal of Physical Oceanography 37 (2007) 2363-+. D. B. CHELTON, M. G. SCHLAX, R. M. SAMELSON, R. A. de SZOEKE, Global observations of large oceanic eddies, Geo. Res. Lett.34 (2007) 15606-+ b) and c) are snapshots of streamfunction and potential vorticity (red: positive values; blue: negative values) in the upper layer of a three layer quasi-geostrophic model of a mid-latitude ocean basin (from Berloff and co.). a) Streamfunction predicted by statistical mechanics. Even in an out-equilibrium situation like this one, equilibrium statistical mechanics predicts remarkably the overall qualitative flow structure. Observation of westward drift of ocean eddies and of slower northward drift of cyclones and southward drift of anticyclones by Chelton and co. We explain these observations from statistical mechanics.

Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

PubMed Central

Yeh, Chia-Nan; Chai, Jeng-Da

2016-01-01

We investigate the role of Kekulé and non-Kekulé structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with strong static correlation effects. Our results reveal that the studies of Kekulé and non-Kekulé structures qualitatively describe the radical character of alternant PAHs, which could be useful when electronic structure calculations are infeasible due to the expensive computational cost. In addition, our results support previous findings on the increase in radical character with increasing system size. For alternant PAHs with the same number of aromatic rings, the geometrical arrangements of aromatic rings are responsible for their radical character. PMID:27457289

Structure and energetics of extended defects in ice Ih

NASA Astrophysics Data System (ADS)

Silva Junior, Domingos L.; de Koning, Maurice

2012-01-01

We consider the molecular structure and energetics of extended defects in proton-disordered hexagonal ice Ih. Using plane-wave density functional theory (DFT) calculations, we compute the energetics of stacking faults and determine the structure of the 30∘ and 90∘ partial dislocations on the basal plane. Consistent with experimental data, the formation energies of all fully reconstructed stacking faults are found to be very low. This is consistent with the idea that basal-plane glide dislocations in ice Ih are dissociated into partial dislocations separated by an area of stacking fault. For both types of partial dislocation we find a strong tendency toward core reconstruction through pairwise hydrogen-bond reformation. In the case of the 30∘ dislocation, the pairwise hydrogen-bond formation leads to a period-doubling core structure equivalent to that seen in zinc-blende semiconductor crystals. For the 90∘ partial we consider two possible core reconstructions, one in which the periodicity of the structure along the core remains unaltered and another in which it is doubled. The latter is preferred, although the energy difference between both is rather small, so that a coexistence of both reconstructions appears plausible. Our results imply that a mobility theory for dislocations on the basal plane in ice Ih should be based on the idea of reconstructed partial dislocations.

Study of MoNbO(y) (y = 2-5) anion and neutral clusters using photoelectron spectroscopy and density functional theory calculations: impact of spin contamination on single point calculations.

PubMed

Waller, Sarah E; Mann, Jennifer E; Rothgeb, David W; Jarrold, Caroline C

2012-10-04

Results of a study combining anion photoelectron spectroscopy and density functional theory calculations on the heteronuclear MoNbO(y)(-) (y = 2-5) transition metal suboxide cluster series are reported and analyzed. The photoelectron spectra, which exhibit broad electronic bands with partially resolved vibrational structure, were compared to spectral simulations generated from calculated spectroscopic parameters for all computationally determined energetically competitive structures. Although computational results on the less oxidized clusters could not be satisfactorily reconciled with experimental spectra, possibly because of heavy spin contamination found in a large portion of the computational results, the results suggest that (1) neutral cluster electron affinity is a strong indicator of whether O-atoms are bound in M-O-M bridge positions or M═O terminal positions, (2) MoNbO(y) anions and neutrals have structures that can be described as intermediate with respect to the unary (homonuclear) Mo(2)O(y) and Nb(2)O(y) clusters, and (3) structures in which O-atoms preferentially bind to the Nb center are slightly more stable than alternative structures. Several challenges associated with the calculations are considered, including spin contamination, which appears to cause spurious single point calculations used to determine vertical detachment energies.

Exploring the boundary between aromatic and olefinic character: Bad news for second-order perturbation theory and density functional schemes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sulzbach, H.M.; Schaefer, H.F. III; Klopper, W.

1996-04-10

The question whether [10]annulene prefers olefinic structures with alternate single and double bonds or aromatic structures like all other small to medium sized uncharged (4n + 2){pi} electron homologs (e.g. benzene, [14]annulene) has been controversial for more than 20 years. Our new results suggest that only the high-order correlated methods will be able to correctly predict the [10]annulene potential energy surface. The UNO-CAS results and the strong oscillation of the MP series show that nondynamical electron correlation is important. Consequently, reliable results can only be expected at the highest correlated levels like CCSD(T) method, which predicts the olefinic twist structuremore » to be lower in energy by 3-7 kcal/mol. This prediction that the twist structure is lower in energy is supported by (a) the MP2-R12 method, which shows that large basis sets favor the olefinic structure relative to the aromatic, and (b) the fact that both structures are about equally affected by nondynamical electron correlation. We conclude that [10]annulene is a system which cannot be described adequately by either second-order Moller-Plesset perturbation theory or density functional methods. 13 refs., 3 tabs.« less

Detection of driver metabolites in the human liver metabolic network using structural controllability analysis

PubMed Central

2014-01-01

Background Abnormal states in human liver metabolism are major causes of human liver diseases ranging from hepatitis to hepatic tumor. The accumulation in relevant data makes it feasible to derive a large-scale human liver metabolic network (HLMN) and to discover important biological principles or drug-targets based on network analysis. Some studies have shown that interesting biological phenomenon and drug-targets could be discovered by applying structural controllability analysis (which is a newly prevailed concept in networks) to biological networks. The exploration on the connections between structural controllability theory and the HLMN could be used to uncover valuable information on the human liver metabolism from a fresh perspective. Results We applied structural controllability analysis to the HLMN and detected driver metabolites. The driver metabolites tend to have strong ability to influence the states of other metabolites and weak susceptibility to be influenced by the states of others. In addition, the metabolites were classified into three classes: critical, high-frequency and low-frequency driver metabolites. Among the identified 36 critical driver metabolites, 27 metabolites were found to be essential; the high-frequency driver metabolites tend to participate in different metabolic pathways, which are important in regulating the whole metabolic systems. Moreover, we explored some other possible connections between the structural controllability theory and the HLMN, and find that transport reactions and the environment play important roles in the human liver metabolism. Conclusion There are interesting connections between the structural controllability theory and the human liver metabolism: driver metabolites have essential biological functions; the crucial role of extracellular metabolites and transport reactions in controlling the HLMN highlights the importance of the environment in the health of human liver metabolism. PMID:24885538

Infrared Radiance Structure of the Aurora and Airglow,

DTIC Science & Technology

1982-06-30

rate does not vary strongly over the horizontal path, which is 7 x 80 = 560 km. In practice nonuniformity of the hydroxyl emission profile (discussed in... nonuniformity of the wavelength. From the near-zenith temporal (and spatial) variations anj gravity wave theory, it may be concluded that a broad band of...Private communication (1982). 11-4. D.H. Archer, Further Requirements for Improved Pre- diction Capability: LWIR , DNA 5471F (31 Oct 80). 11-5. B.D

On the roles of close shell interactions in the structure of acyl-substituted hydrazones: An experimental and theoretical approach

NASA Astrophysics Data System (ADS)

Saeed, Aamer; Ifzan Arshad, M.; Bolte, Michael; Fantoni, Adolfo C.; Delgado Espinoza, Zuly Y.; Erben, Mauricio F.

2016-03-01

The 2-(phenyl-hydrazono)-succinic acid dimethyl ester compound was synthesized by reacting phenylhydrazine with dimethylacetylene dicarboxylate at room temperature and characterized by elemental analysis, infrared, Raman, 1H and 13C NMR spectroscopies and mass spectrometry. Its solid state structure was determined by X-ray diffraction methods. The X-ray structure determination corroborates that the molecule is present in the crystal as the hydrazone tautomer, probably favored by a strong intramolecular N-H···Odbnd C hydrogen bond occurring between the carbonyl (-Cdbnd O) and the hydrazone -Cdbnd N-NH- groups. A substantial fragment of the molecular skeleton is planar due to an extended π-bonding delocalization. The topological analysis of the electron densities (Atom in Molecule, AIM) allows characterization of intramolecular N-H···O interaction, that can be classified as a resonant assisted hydrogen bond (RAHB). Moreover, the Natural Bond Orbital population analysis confirms that a strong hyperconjugative lpO1 → σ*(N2-H) remote interaction between the C2dbnd O1 and N2-H groups takes place. Periodic system electron density and topological analysis have been applied to characterize the intermolecular interactions in the crystal. Weak intermolecular interactions determine the crystal packing, and the prevalence of non-directional dispersive contributions are inferred on topological grounds. The IR spectrum of the crystalline compound was investigated by means of density functional theory calculations carried out with periodic boundary conditions on the crystal, showing excellent agreement between theory and the experiments. The vibrational assignment is complemented with the analysis of the Raman spectrum.

Scattering of an electronic wave packet by a one-dimensional electron-phonon-coupled structure

NASA Astrophysics Data System (ADS)

Brockt, C.; Jeckelmann, E.

2017-02-01

We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic leads. The electron-phonon-coupled structure is represented by the Holstein model. We observe permanent energy transfer from the electron to the phonon system (dissipation), transient self-trapping of the electron in the electron-phonon-coupled structure (due to polaron formation and multiple reflections at the structure edges), and transmission resonances that depend strongly on the strength of the electron-phonon coupling and the adiabaticity ratio. A recently developed TEBD algorithm, optimized for bosonic degrees of freedom, is used to simulate the quantum dynamics of a wave packet launched against the electron-phonon-coupled structure. Exact results are calculated for a single electron-phonon site using scattering theory and analytical approximations are obtained for limiting cases.

Spin-orbit excitations and electronic structure of the putative Kitaev magnet α -RuCl3

NASA Astrophysics Data System (ADS)

Sandilands, Luke J.; Tian, Yao; Reijnders, Anjan A.; Kim, Heung-Sik; Plumb, K. W.; Kim, Young-June; Kee, Hae-Young; Burch, Kenneth S.

2016-02-01

Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4 d system α -RuCl3 has recently come into view as a candidate Kitaev system, with evidence for unusual spin excitations in magnetic scattering experiments. We apply a combination of optical spectroscopy and Raman scattering to study the electronic structure of this material. Our measurements reveal a series of orbital excitations involving localized total angular momentum states of the Ru ion, implying that strong spin-orbit coupling and electron-electron interactions coexist in this material. Analysis of these features allows us to estimate the spin-orbit coupling strength, as well as other parameters describing the local electronic structure, revealing a well-defined hierarchy of energy scales within the Ru d states. By comparing our experimental results with density functional theory calculations, we also clarify the overall features of the optical response. Our results demonstrate that α -RuCl3 is an ideal material system to study spin-orbit coupled magnetism on the honeycomb lattice.

Constraining possible variations of the fine structure constant in strong gravitational fields with the Kα iron line

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bambi, Cosimo, E-mail: bambi@fudan.edu.cn

2014-03-01

In extensions of general relativity and in theories aiming at unifying gravity with the forces of the Standard Model, the value of the ''fundamental constants'' is often determined by the vacuum expectation value of new fields, which may thus change in different backgrounds. Variations of fundamental constants with respect to the values measured today in laboratories on Earth are expected to be more evident on cosmological timescales and/or in strong gravitational fields. In this paper, I show that the analysis of the Kα iron line observed in the X-ray spectrum of black holes can potentially be used to probe themore » fine structure constant α in gravitational potentials relative to Earth of Δφ ≈ 0.1. At present, systematic effects not fully under control prevent to get robust and stringent bounds on possible variations of the value of α with this technique, but the fact that current data can be fitted with models based on standard physics already rules out variations of the fine structure constant larger than some percent.« less

Carrier thermalization dynamics in single zincblende and wurtzite InP Nanowires.

PubMed

Wang, Yuda; Jackson, Howard E; Smith, Leigh M; Burgess, Tim; Paiman, Suriati; Gao, Qiang; Tan, Hark Hoe; Jagadish, Chennupati

2014-12-10

Using transient Rayleigh scattering (TRS) measurements, we obtain photoexcited carrier thermalization dynamics for both zincblende (ZB) and wurtzite (WZ) InP single nanowires (NW) with picosecond resolution. A phenomenological fitting model based on direct band-to-band transition theory is developed to extract the electron-hole-plasma density and temperature as a function of time from TRS measurements of single nanowires, which have complex valence band structures. We find that the thermalization dynamics of hot carriers depends strongly on material (GaAs NW vs InP NW) and less strongly on crystal structure (ZB vs WZ). The thermalization dynamics of ZB and WZ InP NWs are similar. But a comparison of the thermalization dynamics in ZB and WZ InP NWs with ZB GaAs NWs reveals more than an order of magnitude slower relaxation for the InP NWs. We interpret these results as reflecting their distinctive phonon band structures that lead to different hot phonon effects. Knowledge of hot carrier thermalization dynamics is an essential component for effective incorporation of nanowire materials into electronic devices.

Landau theory for magnetic and structural transitions in CeCo_0.85Fe_0.15Si.

PubMed

Carreras, William Gabriel; Correa, Víctor Félix; Sereni, Julian G; García, Daniel J; Cornaglia, Pablo S

2018-06-05

We present a phenomenological analysis of the magnetoelastic properties of CeCo_0.85Fe_0.15Si at temperatures close to the Néel transition temperature T_N. Using a Landau functional we provide a qualitative description of the thermal expansion, magnetostriction, magnetization and specific heat data. We show that the available experimental results [Journal of Physics: Condensed Matter <b>28</b> 346003 (2016)] are consistent with the presence of a structural transition at T_s≧ T_N and a strong magnetoelastic coupling. The magnetoelastic coupling presents a Janus-faced effect: while the structural transition is shifted to higher temperatures as the magnetic field is increased, the resulting striction at low temperatures decreases. The strong magnetoelastic coupling and the proximity of the structural transition to the onset temperature for magnetic fluctuations, suggest that the transition could be an analogue of the tetragonal to orthorhombic observed in Fe-based pcnictides. . © 2018 IOP Publishing Ltd.

Cosmic microwave background theory

PubMed Central

Bond, J. Richard

1998-01-01

A long-standing goal of theorists has been to constrain cosmological parameters that define the structure formation theory from cosmic microwave background (CMB) anisotropy experiments and large-scale structure (LSS) observations. The status and future promise of this enterprise is described. Current band-powers in ℓ-space are consistent with a ΔT flat in frequency and broadly follow inflation-based expectations. That the levels are ∼(10−5)2 provides strong support for the gravitational instability theory, while the Far Infrared Absolute Spectrophotometer (FIRAS) constraints on energy injection rule out cosmic explosions as a dominant source of LSS. Band-powers at ℓ ≳ 100 suggest that the universe could not have re-ionized too early. To get the LSS of Cosmic Background Explorer (COBE)-normalized fluctuations right provides encouraging support that the initial fluctuation spectrum was not far off the scale invariant form that inflation models prefer: e.g., for tilted Λ cold dark matter sequences of fixed 13-Gyr age (with the Hubble constant H0 marginalized), ns = 1.17 ± 0.3 for Differential Microwave Radiometer (DMR) only; 1.15 ± 0.08 for DMR plus the SK95 experiment; 1.00 ± 0.04 for DMR plus all smaller angle experiments; 1.00 ± 0.05 when LSS constraints are included as well. The CMB alone currently gives weak constraints on Λ and moderate constraints on Ωtot, but theoretical forecasts of future long duration balloon and satellite experiments are shown which predict percent-level accuracy among a large fraction of the 10+ parameters characterizing the cosmic structure formation theory, at least if it is an inflation variant. PMID:9419321

The nature of the Fe–graphene interface at the nanometer level

DOE PAGES

Cattelan, M.; Peng, G. W.; Cavaliere, E.; ...

2014-12-22

The emerging fields of graphene-based magnetic and spintronic devices require a deep understanding of the interface between graphene and ferromagnetic metals. This paper reports a detailed investigation at the nanometer level of the Fe–graphene interface carried out by angle-resolved photoemission, high-resolution photoemission from core levels, near edge X-ray absorption fine structure, scanning tunnelling microscopy and spin polarized density functional theory calculations. Quasi-free-standing graphene was grown on Pt(111), and the iron film was either deposited atop or intercalated beneath graphene. Here, calculations and experimental results show that iron strongly modifies the graphene band structure and lifts its π band spin degeneracy.

First principles study of electronic and structural properties of single walled zigzag boron nitride nanotubes doped with the elements of group IV

NASA Astrophysics Data System (ADS)

Bahari, Ali; jalalinejad, Amir; Bagheri, Mosahhar; Amiri, Masoud

2017-11-01

In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly modified and treated a dual manner by choosing B or N sites for dopant atoms. Formation energy calculation shows that B site doping is more stable than N site doping. Results also show that all dopants turn the pristine BNNT into a p-type semiconductor except for carbon-doped BNNT at B site.

The gj factor of a bound electron and the hyperfine structure splitting in hydrogenlike ions

NASA Astrophysics Data System (ADS)

Beier, Thomas

2000-12-01

The comparison between theory and experiment of the hyperfine structure splitting and the electronic gj factor in heavy highly charged ions provides a unique testing ground for quantum electrodynamics in the presence of strong electric and magnetic fields. A theoretical evaluation is presented of all quantum electrodynamical contributions to the ground-state hfs splitting in hydrogenlike and lithiumlike atoms as well as to the gj factor. Binding and nuclear effects are discussed as well. A comparison with the available experimental data is performed, and a detailed discussion of theoretical sources of uncertainty is included which is mainly due to insufficiently known nuclear properties.

Theoretical study of Ag doping-induced vacancies defects in armchair graphene

NASA Astrophysics Data System (ADS)

Benchallal, L.; Haffad, S.; Lamiri, L.; Boubenider, F.; Zitoune, H.; Kahouadji, B.; Samah, M.

2018-06-01

We have performed a density functional theory (DFT) study of the absorption of silver atoms (Ag,Ag2 and Ag3) in graphene using SIESTA code, in the generalized gradient approximation (GGA). The absorption energy, geometry, magnetic moments and charge transfer of Ag clusters-graphene system are calculated. The minimum energy configuration demonstrates that all structures remain planar and silver atoms fit into this plane. The charge transfer between the silver clusters and carbon atoms constituting the graphene surface is an indicative of a strong bond. The structure doped with a single silver atom has a magnetic moment and the two other are nonmagnetic.

The variation of the fine-structure constant from disformal couplings

NASA Astrophysics Data System (ADS)

van de Bruck, Carsten; Mifsud, Jurgen; Nunes, Nelson J.

2015-12-01

We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with the current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.

The variation of the fine-structure constant from disformal couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

De Bruck, Carsten van; Mifsud, Jurgen; Nunes, Nelson J., E-mail: c.vandebruck@sheffield.ac.uk, E-mail: jmifsud1@sheffield.ac.uk, E-mail: njnunes@fc.ul.pt

2015-12-01

We study a theory in which the electromagnetic field is disformally coupled to a scalar field, in addition to a usual non-minimal electromagnetic coupling. We show that disformal couplings modify the expression for the fine-structure constant, α. As a result, the theory we consider can explain the non-zero reported variation in the evolution of α by purely considering disformal couplings. We also find that if matter and photons are coupled in the same way to the scalar field, disformal couplings itself do not lead to a variation of the fine-structure constant. A number of scenarios are discussed consistent with themore » current astrophysical, geochemical, laboratory and the cosmic microwave background radiation constraints on the cosmological evolution of α. The models presented are also consistent with the current type Ia supernovae constraints on the effective dark energy equation of state. We find that the Oklo bound in particular puts strong constraints on the model parameters. From our numerical results, we find that the introduction of a non-minimal electromagnetic coupling enhances the cosmological variation in α. Better constrained data is expected to be reported by ALMA and with the forthcoming generation of high-resolution ultra-stable spectrographs such as PEPSI, ESPRESSO, and ELT-HIRES. Furthermore, an expected increase in the sensitivity of molecular and nuclear clocks will put a more stringent constraint on the theory.« less

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.

PubMed

Huang, Ying; Rong, Chunying; Zhang, Ruiqin; Liu, Shubin

2017-01-01

Wave function theory (WFT) and density functional theory (DFT)-the two most popular solutions to electronic structure problems of atoms and molecules-share the same origin, dealing with the same subject yet using distinct methodologies. For example, molecular orbitals are artifacts in WFT, whereas in DFT, electron density plays the dominant role. One question that needs to be addressed when using these approaches to appreciate properties related to molecular structure and reactivity is if there is any link between the two. In this work, we present a piece of strong evidence addressing that very question. Using five polymeric systems as illustrative examples, we reveal that using quantities from DFT such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, Onicescu information energy, Rényi entropy, etc., one is able to accurately evaluate orbital-related properties in WFT like frontier orbital energies and the HOMO (highest occupied molecular orbital)/LUMO (lowest unoccupied molecular orbital) gap. We verified these results at both the whole molecule level and the atoms-in-molecules level. These results provide compelling evidence suggesting that WFT and DFT are complementary to each other, both trying to comprehend the same properties of the electronic structure and molecular reactivity from different perspectives using their own characteristic vocabulary. Hence, there should be a bridge or bridges between the two approaches.

Experimental Characterization of Electron-Beam-Driven Wakefield Modes in a Dielectric-Woodpile Cartesian Symmetric Structure

NASA Astrophysics Data System (ADS)

Hoang, P. D.; Andonian, G.; Gadjev, I.; Naranjo, B.; Sakai, Y.; Sudar, N.; Williams, O.; Fedurin, M.; Kusche, K.; Swinson, C.; Zhang, P.; Rosenzweig, J. B.

2018-04-01

Photonic structures operating in the terahertz (THz) spectral region enable the essential characteristics of confinement, modal control, and electric field shielding for very high gradient accelerators based on wakefields in dielectrics. We report here an experimental investigation of THz wakefield modes in a three-dimensional photonic woodpile structure. Selective control in exciting or suppressing of wakefield modes with a nonzero transverse wave vector is demonstrated by using drive beams of varying transverse ellipticity. Additionally, we show that the wakefield spectrum is insensitive to the offset position of strongly elliptical beams. These results are consistent with analytic theory and three-dimensional simulations and illustrate a key advantage of wakefield systems with Cartesian symmetry: the suppression of transverse wakes by elliptical beams.

Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement.

PubMed

Liu, Yingzhe; Yu, Tao; Lai, Weipeng; Kang, Ying; Ge, Zhongxue

2015-03-01

The structural characteristics involving thermal stabilities of liquid nitromethane (NM)—one of the simplest energetic materials—confined within a graphene (GRA) bilayer were investigated by means of all-atom molecular dynamics simulations and density functional theory calculations. The results show that ordered and layered structures are formed at the confinement of the GRA bilayer induced by the van der Waals attractions of NM with GRA and the dipole-dipole interactions of NM, which is strongly dependent on the confinement size, i.e., the GRA bilayer distance. These unique intermolecular arrangements and preferred orientations of confined NM lead to higher stabilities than bulk NM revealed by bond dissociation energy calculations.

Lamb shift and fine structure of n = 2 in /sup 35/C1 XVI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berry, H.G.; DeSerio, R.; Livingston, A.E.

We have measured the wavelengths of the 2s /sup 3/S/sub 1/-2p /sup 3/P/sub 2/ and 2s /sup 3/S/sub 1/ -- 2p /sup 3/P/sub 0/ transitions in C1 XVI to be 613.825 +- 0.013 A and 705.854 +- 0.076 A. Our precision is sufficient to provide measurements of the 2s/sub 1/2/-2p/sub 3/2/ Lamb shifts to an accuracy of +- 0.3% and to test quantum electrodynamics (QED) theory in the strong-field region. We compres our results with the one-electron QED theories of Mohr and Erickson and discuss the accuracy of calculations of electron correlation in two-electron atoms.

Rearranging Pionless Effective Field Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin Savage; Silas Beane

2001-11-19

We point out a redundancy in the operator structure of the pionless effective field theory which dramatically simplifies computations. This redundancy is best exploited by using dibaryon fields as fundamental degrees of freedom. In turn, this suggests a new power counting scheme which sums range corrections to all orders. We explore this method with a few simple observables: the deuteron charge form factor, n p -> d gamma, and Compton scattering from the deuteron. Higher dimension operators involving electroweak gauge fields are not renormalized by the s-wave strong interactions, and therefore do not scale with inverse powers of the renormalizationmore » scale. Thus, naive dimensional analysis of these operators is sufficient to estimate their contribution to a given process.« less

Sulfur at nickel-alumina interfaces - Molecular orbital theory

NASA Technical Reports Server (NTRS)

Hong, S. Y.; Anderson, Alfred B.; Smialek, James L.

1990-01-01

Previous studies on Al-Ni alloys containing sulfur as an impurity suggest that, when S is in the interface between a metal and an oxide scale, it weakens the chemical bonding between them. This paper investigates factors responsible for this effect, using a molecular orbital theory to predict sulfur structures and electronic properties on the Ni-Al2O3 interface. It is shown that, in absence of S, the basal plane of Al2O3 will bind strongly through the Al(3+) cation surface to Ni (111). When segregated S impurity is present on the Ni surface, there are too few interfacial AlS bonds to effect good adhesion, leading to an inhibition of the oxide scale adhesion in NiCrAl alloys.

Viscous magnetoresistance of correlated electron liquids

NASA Astrophysics Data System (ADS)

Levchenko, Alex; Xie, Hong-Yi; Andreev, A. V.

2017-03-01

We develop a theory of magnetoresistance of two-dimensional electron systems in a smooth disorder potential in the hydrodynamic regime. Our theory applies to two-dimensional semiconductor structures with strongly correlated carriers when the mean free path due to electron-electron collisions is sufficiently short. The dominant contribution to magnetoresistance arises from the modification of the flow pattern by the Lorentz force, rather than the magnetic field dependence of the kinetic coefficients of the electron liquid. The resulting magnetoresistance is positive and quadratic at weak fields. Although the resistivity is governed by both the viscosity and thermal conductivity of the electron fluid, the magnetoresistance is controlled by the viscosity only. This enables the extraction of viscosity of the electron liquid from magnetotransport measurements.

Infrared fixed point of SU(2) gauge theory with six flavors

NASA Astrophysics Data System (ADS)

Leino, Viljami; Rummukainen, Kari; Suorsa, Joni; Tuominen, Kimmo; Tähtinen, Sara

2018-06-01

We compute the running of the coupling in SU(2) gauge theory with six fermions in the fundamental representation of the gauge group. We find strong evidence that this theory has an infrared stable fixed point at strong coupling and measure also the anomalous dimension of the fermion mass operator at the fixed point. This theory therefore likely lies close to the boundary of the conformal window and will display novel infrared dynamics if coupled with the electroweak sector of the Standard Model.

CALIBRATION OF EQUILIBRIUM TIDE THEORY FOR EXTRASOLAR PLANET SYSTEMS. II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hansen, Brad M. S., E-mail: hansen@astro.ucla.edu

2012-09-20

We present a new empirical calibration of equilibrium tidal theory for extrasolar planet systems, extending a prior study by incorporating detailed physical models for the internal structure of planets and host stars. The resulting strength of the stellar tide produces a coupling that is strong enough to reorient the spins of some host stars without causing catastrophic orbital evolution, thereby potentially explaining the observed trend in alignment between stellar spin and planetary orbital angular momentum. By isolating the sample whose spins should not have been altered in this model, we also show evidence for two different processes that contribute tomore » the population of planets with short orbital periods. We apply our results to estimate the remaining lifetimes for short-period planets, examine the survival of planets around evolving stars, and determine the limits for circularization of planets with highly eccentric orbits. Our analysis suggests that the survival of circularized planets is strongly affected by the amount of heat dissipated, which is often large enough to lead to runaway orbital inflation and Roche lobe overflow.« less

Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study.

PubMed

Gao, Xionghou; Geng, Wei; Zhang, Haitao; Zhao, Xuefei; Yao, Xiaojun

2013-11-01

We have theoretically investigated the adsorption of thiophene, benzothiophene, dibenzothiophene on Na(I)Y and rare earth exchanged La(III)Y, Ce(III)Y, Pr(III)Y Nd(III)Y zeolites by density functional theory calculations. The calculated results show that except benzothiophene adsorbed on Na(I)Y with a stand configuration, the stable adsorption structures of other thiophenic compounds on zeolites exhibit lying configurations. Adsorption energies of thiophenic compounds on the Na(I)Y are very low, and decrease with the increase of the number of benzene rings in thiophenic compounds. All rare earth exchanged zeolites exhibit strong interaction with thiophene. La(III)Y and Nd(III)Y zeolites are found to show enhanced adsorption energies to benzothiophene and Pr(III)Y zeolites are favorable for dibenzothiophene adsorption. The analysis of the electronic total charge density and electron orbital overlaps show that the thiophenic compounds interact with zeolites by π-electrons of thiophene ring and exchanged metal atom. Mulliken charge populations analysis reveals that adsorption energies are strongly dependent on the charge transfer of thiophenic molecule and exchanged metal atom.

Strong quantum-confined Stark effect in a lattice-matched GeSiSn/GeSn multi-quantum-well structure

NASA Astrophysics Data System (ADS)

Peng, Ruizhi; Chunfuzhang; Han, Genquan; Hao, Yue

2017-06-01

This paper presents modeling and simulation of a multiple quantum well structure formed with Ge0.95Sn0.05 quantum wells separated by Ge0.51Si0.35Sn0.14 barriers for the applications. These alloy compositions are chosen to satisfy two conditions simultaneously: type-I band alignment between Ge0.95Sn0.05/Ge0.51Si0.35Sn0.14 and a lattice match between wells and barriers. This lattice match ensures that the strain-free structure can be grown upon a relaxed Ge0.51Si0.35Sn0.14 buffer on a silicon substrate - a CMOS compatible process. A electro-absorption modulator with the Ge0.95Sn0.05/Ge0.51Si0.35Sn0.14 multiple quantum well structure based on quantum-confined Stark effect(QCSE) is demonstrated in theory. The energy band diagrams of the GeSiSn/GeSn multi-quantum-well structure at 0 and 0.5V bias are calculated, respectively. And the corresponding absorption coefficients as a function of cut-off energy for this multiple quantum well structure at 0 and 0.5Vbias are also obtained, respectively. The reduction of cut-off energy is observed with the applying of the external electric field, indicating a strong QCSE in the structure.

Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part I. 3d Transition Metals

NASA Astrophysics Data System (ADS)

Ueda, Shigenori; Hamada, Ikutaro

2017-12-01

The X-ray polarization dependent valence band HAXPES spectra of 3d transition metals (TMs) of Ti-Zn were measured to investigate the orbital resolved electronic structures by utilizing that the fact the photoionization cross-section of the atomic orbitals strongly depends on the experimental geometry. We have calculated the HAXPES spectra, which correspond to the cross-section weighted densities of states (CSW-DOSs), where the DOSs were obtained by the density functional theory calculations, and we have determined the relative photoionization cross-sections of the 4s and 4p orbitals to the 3d orbital in the 3d TMs. The experimentally obtained bulk-sensitive 3d and 4s DOSs were good agreement with the calculated DOSs in Ti, V, Cr, and Cu. In contrast, the deviations between the experimental and calculated 3d DOSs for Mn, Fe, Co, Ni were found, suggesting that the electron correlation plays an important role in the electronic structures for these materials.

Young Children's Understanding of Teaching and Learning and Their Theory of Mind Development: A Causal Analysis from a Cross-Cultural Perspective

PubMed Central

Wang, Zhenlin; Wang, X. Christine; Chui, Wai Yip

2017-01-01

Children's understanding of the concepts of teaching and learning is closely associated with their theory of mind (ToM) ability and vital for school readiness. This study aimed to develop and validate a Preschool Teaching and Learning Comprehension Index (PTLCI) across cultures and examine the causal relationship between children's comprehension of teaching and learning and their mental state understanding. Two hundred and twelve children from 3 to 6 years of age from Hong Kong and the United States participated in study. The results suggested strong construct validity of the PTLCI, and its measurement and structural equivalence within and across cultures. ToM and PTLCI were significantly correlated with a medium effect size, even after controlling for age, and language ability. Hong Kong children outperformed their American counterparts in both ToM and PTLCI. Competing structural equation models suggested that children's performance on the PTLCI causally predicted their ToM across countries. PMID:28559863

Marcus Bell-Shaped Electron Transfer Kinetics Observed in an Arrhenius Plot.

PubMed

Waskasi, Morteza M; Kodis, Gerdenis; Moore, Ana L; Moore, Thomas A; Gust, Devens; Matyushov, Dmitry V

2016-07-27

The Marcus theory of electron transfer predicts a bell-shaped dependence of the reaction rate on the reaction free energy. The top of the "inverted parabola" corresponds to zero activation barrier when the electron-transfer reorganization energy and the reaction free energy add up to zero. Although this point has traditionally been reached by altering the chemical structures of donors and acceptors, the theory suggests that it can also be reached by varying other parameters of the system including temperature. We find here dramatic evidence of this phenomenon from experiments on a fullerene-porphyrin dyad. Following photoinduced electron transfer, the rate of charge recombination shows a bell-shaped dependence on the inverse temperature, first increasing with cooling and then decreasing at still lower temperatures. This non-Arrhenius rate law is a result of a strong, approximately hyperbolic temperature variation of the reorganization energy and the reaction free energy. Our results provide potentially the cleanest confirmation of the Marcus energy gap law so far since no modification of the chemical structure is involved.

Lanthanides caged by the organic chelates; structural properties

NASA Astrophysics Data System (ADS)

Smentek, Lidia

2011-04-01

The structure, in particular symmetry, geometry and morphology of organic chelates coordinated with the lanthanide ions are analyzed in the present review. This is the first part of a complete presentation of a theoretical description of the properties of systems, which are widely used in technology, but most of all, in molecular biology and medicine. The discussion is focused on the symmetry and geometry of the cages, since these features play a dominant role in the spectroscopic activity of the lanthanides caged by organic chelates. At the same time, the spectroscopic properties require more formal presentation in the language of Racah algebra, and deserve a separate analysis. In addition to the parent systems of DOTA, DOTP, EDTMP and CDTMP presented here, their modifications by various antennas are analyzed. The conclusions that have a strong impact upon the theory of the energy transfer and the sensitized luminescence of these systems are based on the results of numerical density functional theory calculations.

Nature, theory and modelling of geophysical convective planetary boundary layers

NASA Astrophysics Data System (ADS)

Zilitinkevich, Sergej

2015-04-01

Geophysical convective planetary boundary layers (CPBLs) are still poorly reproduced in oceanographic, hydrological and meteorological models. Besides the mean flow and usual shear-generated turbulence, CPBLs involve two types of motion disregarded in conventional theories: 'anarchy turbulence' comprised of the buoyancy-driven plumes, merging to form larger plumes instead of breaking down, as postulated in conventional theory (Zilitinkevich, 1973), large-scale organised structures fed by the potential energy of unstable stratification through inverse energy transfer in convective turbulence (and performing non-local transports irrespective of mean gradients of transporting properties). C-PBLs are strongly mixed and go on growing as long as the boundary layer remains unstable. Penetration of the mixed layer into the weakly turbulent, stably stratified free flow causes turbulent transports through the CPBL outer boundary. The proposed theory, taking into account the above listed features of CPBL, is based on the following recent developments: prognostic CPBL-depth equation in combination with diagnostic algorithm for turbulence fluxes at the CPBL inner and outer boundaries (Zilitinkevich, 1991, 2012, 2013; Zilitinkevich et al., 2006, 2012), deterministic model of self-organised convective structures combined with statistical turbulence-closure model of turbulence in the CPBL core (Zilitinkevich, 2013). It is demonstrated that the overall vertical transports are performed mostly by turbulence in the surface layer and entrainment layer (at the CPBL inner and outer boundaries) and mostly by organised structures in the CPBL core (Hellsten and Zilitinkevich, 2013). Principal difference between structural and turbulent mixing plays an important role in a number of practical problems: transport and dispersion of admixtures, microphysics of fogs and clouds, etc. The surface-layer turbulence in atmospheric and marine CPBLs is strongly enhanced by the velocity shears in horizontal branches of organised structures. This mechanism (Zilitinkevich et al., 2006), was overlooked in conventional local theories, such as the Monin-Obukhov similarity theory, and convective heat/mass transfer law: Nu~Ra1/3, where Nu and Ra are the Nusselt number and Raleigh numbers. References Hellsten A., Zilitinkevich S., 2013: Role of convective structures and background turbulence in the dry convective boundary layer. Boundary-Layer Meteorol. 149, 323-353. Zilitinkevich, S.S., 1973: Shear convection. Boundary-Layer Meteorol. 3, 416-423. Zilitinkevich, S.S., 1991: Turbulent Penetrative Convection, Avebury Technical, Aldershot, 180 pp. Zilitinkevich S.S., 2012: The Height of the Atmospheric Planetary Boundary layer: State of the Art and New Development - Chapter 13 in 'National Security and Human Health Implications of Climate Change', edited by H.J.S. Fernando, Z. Klaić, J.L. McKulley, NATO Science for Peace and Security Series - C: Environmental Security (ISBN 978-94-007-2429-7), Springer, 147-161. Zilitinkevich S.S., 2013: Atmospheric Turbulence and Planetary Boundary Layers. Fizmatlit, Moscow, 248 pp. Zilitinkevich, S.S., Hunt, J.C.R., Grachev, A.A., Esau, I.N., Lalas, D.P., Akylas, E., Tombrou, M., Fairall, C.W., Fernando, H.J.S., Baklanov, and A., Joffre, S.M., 2006: The influence of large convective eddies on the surface layer turbulence. Quart. J. Roy. Met. Soc. 132, 1423-1456. Zilitinkevich S.S., Tyuryakov S.A., Troitskaya Yu. I., Mareev E., 2012: Theoretical models of the height of the atmospheric planetary boundary layer and turbulent entrainment at its upper boundary. Izvestija RAN, FAO, 48, No.1, 150-160 Zilitinkevich, S.S., Elperin, T., Kleeorin, N., Rogachevskii, I., Esau, I.N., 2013: A hierarchy of energy- and flux-budget (EFB) turbulence closure models for stably stratified geophysical flows. Boundary-Layer Meteorol. 146, 341-373.

Prospect relativity: how choice options influence decision under risk.

PubMed

Stewart, Neil; Chater, Nick; Stott, Henry P; Reimers, Stian

2003-03-01

In many theories of decision under risk (e.g., expected utility theory, rank-dependent utility theory, and prospect theory), the utility of a prospect is independent of other options in the choice set. The experiments presented here show a large effect of the available options, suggesting instead that prospects are valued relative to one another. The judged certainty equivalent for a prospect is strongly influenced by the options available. Similarly, the selection of a preferred prospect is strongly influenced by the prospects available. Alternative theories of decision under risk (e.g., the stochastic difference model, multialternative decision field theory, and range frequency theory), where prospects are valued relative to one another, can provide an account of these context effects.

Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.

Conceiving strong interfaces represents an effective direction in the development of superhard nanocomposite materials for practical applications in protective coatings. Additionally, in the pursuit of engineering strong nanoscale interfaces between cubic rock-salt (B1) domains, we investigate using density functional theory (DFT) coherent interface models designed based on hexagonal (HX) NiAs and WC structures, as well as experiment. The DFT screening of a collection of transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides indicates that the interface models provided by the HX polymorphs store little coherency strain and develop an energetic advantage as the valence-electron concentration increases. Finally, ourmore » result suggests that harnessing the polymorphism encountered in transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides for interface design represents a promising strategy for advancing superhard nanomaterials.« less

Integrated analysis of energy transfers in elastic-wave turbulence.

PubMed

Yokoyama, Naoto; Takaoka, Masanori

2017-08-01

In elastic-wave turbulence, strong turbulence appears in small wave numbers while weak turbulence does in large wave numbers. Energy transfers in the coexistence of these turbulent states are numerically investigated in both the Fourier space and the real space. An analytical expression of a detailed energy balance reveals from which mode to which mode energy is transferred in the triad interaction. Stretching energy excited by external force is transferred nonlocally and intermittently to large wave numbers as the kinetic energy in the strong turbulence. In the weak turbulence, the resonant interactions according to the weak turbulence theory produce cascading net energy transfer to large wave numbers. Because the system's nonlinearity shows strong temporal intermittency, the energy transfers are investigated at active and moderate phases separately. The nonlocal interactions in the Fourier space are characterized by the intermittent bundles of fibrous structures in the real space.

Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

DOE PAGES

Hu, Chongze; Huang, Jingsong; Sumpter, Bobby G.; ...

2018-04-19

Conceiving strong interfaces represents an effective direction in the development of superhard nanocomposite materials for practical applications in protective coatings. Additionally, in the pursuit of engineering strong nanoscale interfaces between cubic rock-salt (B1) domains, we investigate using density functional theory (DFT) coherent interface models designed based on hexagonal (HX) NiAs and WC structures, as well as experiment. The DFT screening of a collection of transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides indicates that the interface models provided by the HX polymorphs store little coherency strain and develop an energetic advantage as the valence-electron concentration increases. Finally, ourmore » result suggests that harnessing the polymorphism encountered in transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides for interface design represents a promising strategy for advancing superhard nanomaterials.« less

Anomaly-Induced Dynamical Refringence in Strong-Field QED

NASA Astrophysics Data System (ADS)

Mueller, N.; Hebenstreit, F.; Berges, J.

2016-08-01

We investigate the impact of the Adler-Bell-Jackiw anomaly on the nonequilibrium evolution of strong-field quantum electrodynamics (QED) using real-time lattice gauge theory techniques. For field strengths exceeding the Schwinger limit for pair production, we encounter a highly absorptive medium with anomaly induced dynamical refractive properties. In contrast to earlier expectations based on equilibrium properties, where net anomalous effects vanish because of the trivial vacuum structure, we find that out-of-equilibrium conditions can have dramatic consequences for the presence of quantum currents with distinctive macroscopic signatures. We observe an intriguing tracking behavior, where the system spends longest times near collinear field configurations with maximum anomalous current. Apart from the potential relevance of our findings for future laser experiments, similar phenomena related to the chiral magnetic effect are expected to play an important role for strong QED fields during initial stages of heavy-ion collision experiments.

Subcycle dynamics of Coulomb asymmetry in strong elliptical laser fields.

PubMed

Li, Min; Liu, Yunquan; Liu, Hong; Ning, Qicheng; Fu, Libin; Liu, Jie; Deng, Yongkai; Wu, Chengyin; Peng, Liang-You; Peng, Liangyou; Gong, Qihuang

2013-07-12

We measure photoelectron angular distributions of noble gases in intense elliptically polarized laser fields, which indicate strong structure-dependent Coulomb asymmetry. Using a dedicated semiclassical model, we have disentangled the contribution of direct ionization and multiple forward scattering on Coulomb asymmetry in elliptical laser fields. Our theory quantifies the roles of the ionic potential and initial transverse momentum on Coulomb asymmetry, proving that the small lobes of asymmetry are induced by direct ionization and the strong asymmetry is induced by multiple forward scattering in the ionic potential. Both processes are distorted by the Coulomb force acting on the electrons after tunneling. Lowering the ionization potential, the relative contribution of direct ionization on Coulomb asymmetry substantially decreases and Coulomb focusing on multiple rescattering is more important. We do not observe evident initial longitudinal momentum spread at the tunnel exit according to our simulation.

An ecological valence theory of human color preference.

PubMed

Palmer, Stephen E; Schloss, Karen B

2010-05-11

Color preference is an important aspect of visual experience, but little is known about why people in general like some colors more than others. Previous research suggested explanations based on biological adaptations [Hurlbert AC, Ling YL (2007) Curr Biol 17:623-625] and color-emotions [Ou L-C, Luo MR, Woodcock A, Wright A (2004) Color Res Appl 29:381-389]. In this article we articulate an ecological valence theory in which color preferences arise from people's average affective responses to color-associated objects. An empirical test provides strong support for this theory: People like colors strongly associated with objects they like (e.g., blues with clear skies and clean water) and dislike colors strongly associated with objects they dislike (e.g., browns with feces and rotten food). Relative to alternative theories, the ecological valence theory both fits the data better (even with fewer free parameters) and provides a more plausible, comprehensive causal explanation of color preferences.

Exact solutions of massive gravity in three dimensions

NASA Astrophysics Data System (ADS)

Chakhad, Mohamed

In recent years, there has been an upsurge in interest in three-dimensional theories of gravity. In particular, two theories of massive gravity in three dimensions hold strong promise in the search for fully consistent theories of quantum gravity, an understanding of which will shed light on the problems of quantum gravity in four dimensions. One of these theories is the "old" third-order theory of topologically massive gravity (TMG) and the other one is a "new" fourth-order theory of massive gravity (NMG). Despite this increase in research activity, the problem of finding and classifying solutions of TMG and NMG remains a wide open area of research. In this thesis, we provide explicit new solutions of massive gravity in three dimensions and suggest future directions of research. These solutions belong to the Kundt class of spacetimes. A systematic analysis of the Kundt solutions with constant scalar polynomial curvature invariants provides a glimpse of the structure of the spaces of solutions of the two theories of massive gravity. We also find explicit solutions of topologically massive gravity whose scalar polynomial curvature invariants are not all constant, and these are the first such solutions. A number of properties of Kundt solutions of TMG and NMG, such as an identification of solutions which lie at the intersection of the full nonlinear and linearized theories, are also derived.

Electric-magnetic dualities in non-abelian and non-commutative gauge theories

NASA Astrophysics Data System (ADS)

Ho, Jun-Kai; Ma, Chen-Te

2016-08-01

Electric-magnetic dualities are equivalence between strong and weak coupling constants. A standard example is the exchange of electric and magnetic fields in an abelian gauge theory. We show three methods to perform electric-magnetic dualities in the case of the non-commutative U (1) gauge theory. The first method is to use covariant field strengths to be the electric and magnetic fields. We find an invariant form of an equation of motion after performing the electric-magnetic duality. The second method is to use the Seiberg-Witten map to rewrite the non-commutative U (1) gauge theory in terms of abelian field strength. The third method is to use the large Neveu Schwarz-Neveu Schwarz (NS-NS) background limit (non-commutativity parameter only has one degree of freedom) to consider the non-commutative U (1) gauge theory or D3-brane. In this limit, we introduce or dualize a new one-form gauge potential to get a D3-brane in a large Ramond-Ramond (R-R) background via field redefinition. We also use perturbation to study the equivalence between two D3-brane theories. Comparison of these methods in the non-commutative U (1) gauge theory gives different physical implications. The comparison reflects the differences between the non-abelian and non-commutative gauge theories in the electric-magnetic dualities. For a complete study, we also extend our studies to the simplest abelian and non-abelian p-form gauge theories, and a non-commutative theory with the non-abelian structure.

Nonequilibrium Energy Transfer at Nanoscale: A Unified Theory from Weak to Strong Coupling

NASA Astrophysics Data System (ADS)

Wang, Chen; Ren, Jie; Cao, Jianshu

2015-07-01

Unraveling the microscopic mechanism of quantum energy transfer across two-level systems provides crucial insights to the optimal design and potential applications of low-dimensional nanodevices. Here, we study the non-equilibrium spin-boson model as a minimal prototype and develop a fluctuation-decoupled quantum master equation approach that is valid ranging from the weak to the strong system-bath coupling regime. The exact expression of energy flux is analytically established, which dissects the energy transfer as multiple boson processes with even and odd parity. Our analysis provides a unified interpretation of several observations, including coherence-enhanced heat flux and negative differential thermal conductance. The results will have broad implications for the fine control of energy transfer in nano-structural devices.

Applications of liquid state physics to the earth's core

NASA Technical Reports Server (NTRS)

Stevenson, D. J.

1980-01-01

New results derived for application to the earth's outer core using the modern theory of liquids and the hard-sphere model of liquid structure are presented. An expression derived in terms of the incompressibility and pressure is valid for a high-pressure liquid near its melting point, provided that the pressure is derived from a strongly repulsive pair potential; a relation derived between the melting point and density leads to a melting curve law of essentially the same form as Lindemann's law. Finally, it is shown that the 'core paradox' of Higgins and Kennedy (1971) can occur only if the Gruneisen parameter is smaller than 2/3, and this constant is larger than this value in any liquid for which the pair potential is strongly repulsive.

Outflow structure of the quiet sun corona probed by spacecraft radio scintillations in strong scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Imamura, Takeshi; Ando, Hiroki; Toda, Tomoaki

Radio scintillation observations have been unable to probe flow speeds in the low corona where the scattering of radio waves is exceedingly strong. Here we estimate outflow speeds continuously from the vicinity of the Sun to the outer corona (heliocentric distances of 1.5-20.5 solar radii) by applying the strong scattering theory to radio scintillations for the first time, using the Akatsuki spacecraft as the radio source. Small, nonzero outflow speeds were observed over a wide latitudinal range in the quiet-Sun low corona, suggesting that the supply of plasma from closed loops to the solar wind occurs over an extended area.more » The existence of power-law density fluctuations down to the scale of 100 m was suggested, which is indicative of well-developed turbulence which can play a key role in heating the corona. At higher altitudes, a rapid acceleration typical of radial open fields is observed, and the temperatures derived from the speed profile show a distinct maximum in the outer corona. This study opened up a possibility of observing detailed flow structures near the Sun from a vast amount of existing interplanetary scintillation data.« less

A Flavorful Factoring of the Strong CP Problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agrawal, Prateek; Howe, Kiel

Motivated by the intimate connection between the strong CP problem and the flavor structure of the Standard Model, we present a flavor model that revives and extends the classicmore » $${m_u=0}$$ solution to the strong CP problem. QCD is embedded into a $$SU(3)_1\\times SU(3)_2 \\times SU(3)_3$$ gauge group, with each generation of quarks charged under the respective $SU(3)$. The non-zero value of the up-quark Yukawa coupling (along with the strange quark and bottom-quark Yukawas) is generated by contributions from small instantons at a new scale $$M \\gg \\Lambda_{QCD}$$. The Higgsing of $$SU(3)^3\\to SU(3)_c$$ allows dimension-5 operators that generate the Standard Model flavor structure and can be completed in a simple renormalizable theory. The smallness of the third generation mixing angles can naturally emerge in this picture, and is connected to the smallness of threshold corrections to $$\\bar\\theta$$. Remarkably, $$\\bar\\theta$$ is essentially fixed by the measured quark masses and mixings, and is estimated to be close to the current experimental bound and well within reach of the next generation of neutron and proton EDM experiments.« less

Nonlinear Wave Process Hierarchies and the Cyclic Development of Quasi-Ordered Structures in Turbulent Shear Flows.

DTIC Science & Technology

1979-11-01

can be evaluated semi- analitically in both the strongly nonlinear inner (critical layer) region and the weakly nonlinear outer region, reproduce the...experimental evidence of Ref. 8 (Figure 3, stage 3). Whereas the exact s~lutions of the Schridinger equation (Ref. 13) predict that an arbitrary smooth...peaks and valleys, different from the comon rate predicted by linear theory) arise suddenly and at surpris- ingly low disturbance levels [(u’/U 10-2] as

Bistability in mushroom-type metamaterials

NASA Astrophysics Data System (ADS)

Fernandes, David E.; Silveirinha, Mário G.

2017-07-01

Here, we study the electromagnetic response of asymmetric mushroom-type metamaterials loaded with nonlinear elements. It is shown that near a Fano resonance, these structures may have a strong tunable, bistable, and switchable response and enable giant nonlinear effects. By using an effective medium theory and full wave simulations, it is proven that the nonlinear elements may allow the reflection and transmission coefficients to follow hysteresis loops, and to switch the metamaterial between "go" and "no-go" states similar to an ideal electromagnetic switch.

Topology, Magnetic Field, and Strongly Interacting Matter

DOE PAGES

Kharzeev, Dmitri E.

2015-06-05

Gauge theories with compact symmetry groups possess topologically nontrivial configurations of gauge field. This characteristic has dramatic implications for the vacuum structure of quantum chromodynamics (QCD) and for the behavior of QCD plasma, as well as for condensed matter systems with chiral quasi-particles. Here, I review the current status of this problem with an emphasis both on the interplay between chirality and a background magnetic field and on the observable manifestations of topology in heavy-ion collisions, Dirac semimetals, neutron stars, and the early Universe.

Disocclusion: a variational approach using level lines.

PubMed

Masnou, Simon

2002-01-01

Object recognition, robot vision, image and film restoration may require the ability to perform disocclusion. We call disocclusion the recovery of occluded areas in a digital image by interpolation from their vicinity. It is shown in this paper how disocclusion can be performed by means of the level-lines structure, which offers a reliable, complete and contrast-invariant representation of images. Level-lines based disocclusion yields a solution that may have strong discontinuities. The proposed method is compatible with Kanizsa's amodal completion theory.

Hexagonally packed DNA within bacteriophage T7 stabilized by curvature stress.

PubMed Central

Odijk, T

1998-01-01

A continuum computation is proposed for the bending stress stabilizing DNA that is hexagonally packed within bacteriophage T7. Because the inner radius of the DNA spool is rather small, the stress of the curved DNA genome is strong enough to balance its electrostatic self-repulsion so as to form a stable hexagonal phase. The theory is in accord with the microscopically determined structure of bacteriophage T7 filled with DNA within the experimental margin of error. PMID:9726924

The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)2

NASA Astrophysics Data System (ADS)

Zhang, Xin; Mu, Sai; Liu, Yang; Luo, Jian; Zhang, Jian; N'Diaye, Alpha T.; Enders, Axel; Dowben, Peter A.

2018-05-01

The unoccupied electronic structure of the spin crossover molecule cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide, [Co(dpzca)2] was investigated, using X-ray absorption spectroscopy (XAS) and compared with magnetometry (SQUID) measurements. The temperature dependence of the XAS and molecular magnetic susceptibility χmT are in general agreement for [Co(dpzca)2], and consistent with density functional theory (DFT). This agreement of magnetic susceptibility and X-ray absorption spectroscopy provides strong evidence that the changes in magnetic moment can be ascribed to changes in electronic structure. Calculations show the choice of Coulomb correlation energy U has a profound effect on the electronic structure of the low spin state, but has little influence on the electronic structure of the high spin state. In the temperature dependence of the XAS, there is also evidence of an X-ray induced excited state trapping for [Co(dpzca)2] at 15 K.

A one-dimensional ice structure built from pentagons

NASA Astrophysics Data System (ADS)

Carrasco, Javier; Michaelides, Angelos; Forster, Matthew; Haq, Sam; Raval, Rasmita; Hodgson, Andrew

2009-05-01

Heterogeneous ice nucleation has a key role in fields as diverse as atmospheric chemistry and biology. Ice nucleation on metal surfaces affords an opportunity to watch this process unfold at the molecular scale on a well-defined, planar interface. A common feature of structural models for such films is that they are built from hexagonal arrangements of molecules. Here we show, through a combination of scanning tunnelling microscopy, infrared spectroscopy and density-functional theory, that about 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons. The pentagon structure is favoured over others because it maximizes the water-metal bonding while maintaining a strong hydrogen-bonding network. It reveals an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favour non-hexagonal structural units.

Kinetic theory of Lennard-Jones fluids

NASA Astrophysics Data System (ADS)

Leegwater, Jan A.

1991-12-01

A kinetic theory that describes the time evolution of a fluid consisting of Lennard-Jones particles at all densities is proposed. The kinetic equation assumes binary collisions, but takes into account the finite time duration of a collision. Furthermore, it is an extension of a kinetic equation for the square well fluid as well as the hard sphere Enskog theory. In the low density limit, the Boltzmann theory is obtained. It is shown that the proposed theory obeys all the conservation laws. The exchange of potential and kinetic energies is studied and it is shown that at high density this is a fast process. The dominant mechanism for energy exchange is found to be collisions at the strongly repulsive part of the potential that are disturbed by third particles. The kinetic equation is also used to calculate the Green-Kubo integrands for shear viscosity and heat conductivity. The major structures found in molecular dynamics simulations are reproduced at intermediate densities quantitatively and at high density semiquantitatively. It is found that at high density, not only correlated collisions have to be taken into account, but that even the concept of collisions in the sense of sudden changes in the velocity is no longer useful.

The Measurement, Nomological Net, and Theory of Perceived Self-Esteem Instability: Applying the Conservation of Resources Theory to Understand the Construct.

PubMed

Howard, Matt C

2018-01-01

The current article performs the first focused investigation into the construct of perceived self-esteem instability (P-SEI). Four studies investigate the construct's measurement, nomological net, and theoretical dynamics. Study 1 confirms the factor structure of a P-SEI Measure, supporting that P-SEI can be adequately measured. Study 2 identifies an initial nomological net surrounding P-SEI, showing that the construct is strongly related to stable aspects of the self (i.e., neuroticism and core self-evaluations). In Studies 3 and 4, the Conservation of Resources Theory is applied to develop and test five hypotheses. These studies show that P-SEI is predicted by self-esteem level and stressors, and the relationship of certain stressors is moderated by self-esteem contingencies. P-SEI also predicts stress, depression, anxiety, and certain defensive postures. From these studies and the integration of Conservation of Resources Theory, we suggest that P-SEI emerges through an interaction between environmental influences and personal resources, and we provide a theoretical model to better understand the construct of P-SEI. We suggest that this theory-driven model can prompt the initial field of study on P-SEI.

Constraints on trait combinations explain climatic drivers of biodiversity: the importance of trait covariance in community assembly.

PubMed

Dwyer, John M; Laughlin, Daniel C

2017-07-01

Trade-offs maintain diversity and structure communities along environmental gradients. Theory indicates that if covariance among functional traits sets a limit on the number of viable trait combinations in a given environment, then communities with strong multidimensional trait constraints should exhibit low species diversity. We tested this prediction in winter annual plant assemblages along an aridity gradient using multilevel structural equation modelling. Univariate and multivariate functional diversity measures were poorly explained by aridity, and were surprisingly poor predictors of community richness. By contrast, the covariance between maximum height and seed mass strengthened along the aridity gradient, and was strongly associated with richness declines. Community richness had a positive effect on local neighbourhood richness, indicating that climate effects on trait covariance indirectly influence diversity at local scales. We present clear empirical evidence that declines in species richness along gradients of environmental stress can be due to increasing constraints on multidimensional phenotypes. © 2017 John Wiley & Sons Ltd/CNRS.

Current Structure and Nonideal Behavior at Magnetic Null Points in the Turbulent Magnetosheath

NASA Technical Reports Server (NTRS)

Wendel, D. E.; Adrian, M. L.

2013-01-01

The Poincaré index indicates that the Cluster spacecraft tetrahedron entraps a number of 3-D magnetic nulls during an encounter with the turbulent magnetosheath. Previous researchers have found evidence for reconnection at one of the many filamentary current layers observed by Cluster in this region. We find that many of the entrained nulls are also associated with strong currents. We dissect the current structure of a pair of spiral nulls that may be topologically connected. At both nulls, we find a strong current along the spine, accompanied by a somewhat more modest current perpendicular to the spine that tilts the fan toward the axis of the spine. The current along the fan is comparable to the that along the spine. At least one of the nulls manifests a rotational flow pattern in the fan plane that is consistent with torsional spine reconnection as predicted by theory. These results emphasize the importance of examining the magnetic topology in interpreting the nature of currents and reconnection in 3-D turbulence.

Unusual Complex Formation and Chemical Reaction of Haloacetate Anion on the Exterior Surface of Cucurbit[6]uril in the Gas Phase

NASA Astrophysics Data System (ADS)

Choi, Tae Su; Ko, Jae Yoon; Heo, Sung Woo; Ko, Young Ho; Kim, Kimoon; Kim, Hugh I.

2012-10-01

Noncovalent interactions of cucurbit[6]uril (CB[6]) with haloacetate and halide anions are investigated in the gas phase using electrospray ionization ion mobility mass spectrometry. Strong noncovalent interactions of monoiodoacetate, monobromoacetate, monochloroacetate, dichloroacetate, and trichloroacetate on the exterior surface of CB[6] are observed in the negative mode electrospray ionization mass spectra. The strong binding energy of the complex allows intramolecular SN2 reaction of haloacetate, which yields externally bound CB[6]-halide complex, by collisional activation. Utilizing ion mobility technique, structures of exteriorly bound CB[6] complexes of haloacetate and halide anions are confirmed. Theoretically determined low energy structures using density functional theory (DFT) further support results from ion mobility studies. The DFT calculation reveals that the binding energy and conformation of haloacetate on the CB[6] surface affect the efficiency of the intramolecular SN2 reaction of haloacetate, which correlate well with the experimental observation.

Structural and quantum chemical analysis of exciton coupling in homo- and heteroaggregate stacks of merocyanines

NASA Astrophysics Data System (ADS)

Bialas, David; Zitzler-Kunkel, André; Kirchner, Eva; Schmidt, David; Würthner, Frank

2016-09-01

Exciton coupling is of fundamental importance and determines functional properties of organic dyes in (opto-)electronic and photovoltaic devices. Here we show that strong exciton coupling is not limited to the situation of equal chromophores as often assumed. Quadruple dye stacks were obtained from two bis(merocyanine) dyes with same or different chromophores, respectively, which dimerize in less-polar solvents resulting in the respective homo- and heteroaggregates. The structures of the quadruple dye stacks were assigned by NMR techniques and unambiguously confirmed by single-crystal X-ray analysis. The heteroaggregate stack formed from the bis(merocyanine) bearing two different chromophores exhibits remarkably different ultraviolet/vis absorption bands compared with those of the homoaggregate of the bis(merocyanine) comprising two identical chromophores. Quantum chemical analysis based on an extension of Kasha's exciton theory appropriately describes the absorption properties of both types of stacks revealing strong exciton coupling also between different chromophores within the heteroaggregate.

Quantum algorithms for quantum field theories.

PubMed

Jordan, Stephen P; Lee, Keith S M; Preskill, John

2012-06-01

Quantum field theory reconciles quantum mechanics and special relativity, and plays a central role in many areas of physics. We developed a quantum algorithm to compute relativistic scattering probabilities in a massive quantum field theory with quartic self-interactions (φ(4) theory) in spacetime of four and fewer dimensions. Its run time is polynomial in the number of particles, their energy, and the desired precision, and applies at both weak and strong coupling. In the strong-coupling and high-precision regimes, our quantum algorithm achieves exponential speedup over the fastest known classical algorithm.

[Research on violence against women in Latin America: from blind empiricism to theory without data].

PubMed

Castro, Roberto; Riquer, Florinda

2003-01-01

Research on violence against women in Latin America presents an interesting paradox: while the number of studies is quite small, there also appears to be a sense that research on this topic has been exhausted, despite the lack of any definitive responses to the nature and causes of the problem. This results from the boom in studies with a strong empirical focus, lacking any basis in more general sociological theory. On the other hand, research using social theory tends to ignore the existing mediations between structural arrangements and any individual specific behavior, as well as the interactive nature of domestic violence. Meanwhile, empirical research presents inconsistent results and tends to run into methodological problems such as operational confusion, contradictory findings, and results and recommendations that are too obvious. New research designs must be developed to enrich the field and which are solidly based on the body of conceptual knowledge in social sciences, abandoning designs without theory and those which are merely statistical. Only then will it be possible to imagine the new research questions that the problem of violence requires.

Sleep, Memory & Brain Rhythms

PubMed Central

Watson, Brendon O.; Buzsáki, György

2015-01-01

Sleep occupies roughly one-third of our lives, yet the scientific community is still not entirely clear on its purpose or function. Existing data point most strongly to its role in memory and homeostasis: that sleep helps maintain basic brain functioning via a homeostatic mechanism that loosens connections between overworked synapses, and that sleep helps consolidate and re-form important memories. In this review, we will summarize these theories, but also focus on substantial new information regarding the relation of electrical brain rhythms to sleep. In particular, while REM sleep may contribute to the homeostatic weakening of overactive synapses, a prominent and transient oscillatory rhythm called “sharp-wave ripple” seems to allow for consolidation of behaviorally relevant memories across many structures of the brain. We propose that a theory of sleep involving the division of labor between two states of sleep–REM and non-REM, the latter of which has an abundance of ripple electrical activity–might allow for a fusion of the two main sleep theories. This theory then postulates that sleep performs a combination of consolidation and homeostasis that promotes optimal knowledge retention as well as optimal waking brain function. PMID:26097242

Sleep, Memory & Brain Rhythms.

PubMed

Watson, Brendon O; Buzsáki, György

2015-01-01

Sleep occupies roughly one-third of our lives, yet the scientific community is still not entirely clear on its purpose or function. Existing data point most strongly to its role in memory and homeostasis: that sleep helps maintain basic brain functioning via a homeostatic mechanism that loosens connections between overworked synapses, and that sleep helps consolidate and re-form important memories. In this review, we will summarize these theories, but also focus on substantial new information regarding the relation of electrical brain rhythms to sleep. In particular, while REM sleep may contribute to the homeostatic weakening of overactive synapses, a prominent and transient oscillatory rhythm called "sharp-wave ripple" seems to allow for consolidation of behaviorally relevant memories across many structures of the brain. We propose that a theory of sleep involving the division of labor between two states of sleep-REM and non-REM, the latter of which has an abundance of ripple electrical activity-might allow for a fusion of the two main sleep theories. This theory then postulates that sleep performs a combination of consolidation and homeostasis that promotes optimal knowledge retention as well as optimal waking brain function.

Simple and accurate theory for strong shock waves in a dense hard-sphere fluid.

PubMed

Montanero, J M; López de Haro, M; Santos, A; Garzó, V

1999-12-01

Following an earlier work by Holian et al. [Phys. Rev. E 47, R24 (1993)] for a dilute gas, we present a theory for strong shock waves in a hard-sphere fluid described by the Enskog equation. The idea is to use the Navier-Stokes hydrodynamic equations but taking the temperature in the direction of shock propagation rather than the actual temperature in the computation of the transport coefficients. In general, for finite densities, this theory agrees much better with Monte Carlo simulations than the Navier-Stokes and (linear) Burnett theories, in contrast to the well-known superiority of the Burnett theory for dilute gases.

Stepwise microhydration of aromatic amide cations: water solvation networks revealed by the infrared spectra of acetanilide+-(H2O)n clusters (n ≤ 3).

PubMed

Klyne, Johanna; Schmies, Matthias; Miyazaki, Mitsuhiko; Fujii, Masaaki; Dopfer, Otto

2018-01-31

The structure and activity of peptides and proteins strongly rely on their charge state and the interaction with their hydration environment. Here, infrared photodissociation (IRPD) spectra of size-selected microhydrated clusters of cationic acetanilide (AA + , N-phenylacetamide), AA + -(H 2 O) n with n ≤ 3, are analysed by dispersion-corrected density functional theory calculations at the ωB97X-D/aug-cc-pVTZ level to determine the stepwise microhydration process of this aromatic peptide model. The IRPD spectra are recorded in the informative X-H stretch (ν OH , ν NH , ν CH , amide A, 2800-3800 cm -1 ) and fingerprint (amide I-II, 1000-1900 cm -1 ) ranges to probe the preferred hydration motifs and the cluster growth. In the most stable AA + -(H 2 O) n structures, the H 2 O ligands solvate the acidic NH proton of the amide by forming a hydrogen-bonded solvent network, which strongly benefits from cooperative effects arising from the excess positive charge. Comparison with neutral AA-H 2 O reveals the strong impact of ionization on the acidity of the NH proton and the topology of the interaction potential. Comparison with related hydrated formanilide clusters demonstrates the influence of methylation of the amide group (H → CH 3 ) on the shape of the intermolecular potential and the structure of the hydration shell.

Chameleonic dilaton, nonequivalent frames, and the cosmological constant problem in quantum string theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zanzi, Andrea

2010-08-15

The chameleonic behavior of the string theory dilaton is suggested. Some of the possible consequences of the chameleonic string dilaton are analyzed in detail. In particular, (1) we suggest a new stringy solution to the cosmological constant problem and (2) we point out the nonequivalence of different conformal frames at the quantum level. In order to obtain these results, we start taking into account the (strong coupling) string loop expansion in the string frame (S-frame), therefore the so-called form factors are present in the effective action. The correct dark energy scale is recovered in the Einstein frame (E-frame) without unnaturalmore » fine-tunings and this result is robust against all quantum corrections, granted that we assume a proper structure of the S-frame form factors in the strong coupling regime. At this stage, the possibility still exists that a certain amount of fine-tuning may be required to satisfy some phenomenological constraints. Moreover in the E-frame, in our proposal, all the interactions are switched off on cosmological length scales (i.e., the theory is IR-free), while higher derivative gravitational terms might be present locally (on short distances) and it remains to be seen whether these facts clash with phenomenology. A detailed phenomenological analysis is definitely necessary to clarify these points.« less

Scalar pseudo-Nambu-Goldstone boson in nuclei and dense nuclear matter

NASA Astrophysics Data System (ADS)

Lee, Hyun Kyu; Paeng, Won-Gi; Rho, Mannque

2015-12-01

The notion that the scalar listed as f0(500 ) in the particle data booklet is a pseudo-Nambu-Goldstone (NG) boson of spontaneously broken scale symmetry, explicitly broken by a small departure from an infrared fixed point, is explored in nuclear dynamics. This notion—which puts the scalar (which we shall identify as the "dilaton") on the same footing as the pseudoscalar pseudo-NG bosons, i.e., octet π , while providing a simple explanation for the Δ I =1 /2 rule for kaon decay—generalizes the standard chiral perturbation theory (χ PT ) to "scale chiral perturbation theory," denoted χPT σ , with one infrared mass scale for both symmetries, with the σ figuring as a chiral singlet NG mode in the nonstrange sector. Applied to nuclear dynamics, it is seen to provide answers to various hitherto unclarified nuclear phenomena, such as the success of one-boson-exchange potentials, the large cancellation of a strongly attractive scalar potential by a strongly repulsive vector potential in relativistic mean-field theory of nuclear systems and in-medium QCD sum rules, the interplay of the dilaton and the vector meson ω in dense Skyrmion matter, the Bogomol'nyi-Prasad-Sommerfeld Skyrmion structure of nuclei accounting for small binding energies of medium-heavy nuclei, and the suppression of hyperon degrees of freedom in compact-star matter.

Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: a partially perturbative density functional theory study.

PubMed

Peng, Bo; Yu, Yang-Xin

2009-10-07

The structural and thermodynamic properties for charge symmetric and asymmetric electrolytes as well as mixed electrolyte system inside a charged cylindrical nanopore are investigated using a partially perturbative density functional theory. The electrolytes are treated in the restricted primitive model and the internal surface of the cylindrical nanopore is considered to have a uniform charge density. The proposed theory is directly applicable to the arbitrary mixed electrolyte solution containing ions with the equal diameter and different valences. Large amount of simulation data for ion density distributions, separation factors, and exclusion coefficients are used to determine the range of validity of the partially perturbative density functional theory for monovalent and multivalent counterion systems. The proposed theory is found to be in good agreement with the simulations for both mono- and multivalent counterion systems. In contrast, the classical Poisson-Boltzmann equation only provides reasonable descriptions of monovalent counterion system at low bulk density, and is qualitatively and quantitatively wrong in the prediction for the multivalent counterion systems due to its neglect of the strong interionic correlations in these systems. The proposed density functional theory has also been applied to an electrolyte absorbed into a pore that is a model of the filter of a physiological calcium channel.

Polarized optical scattering by inhomogeneities and surface roughness in an anisotropic thin film.

PubMed

Germer, Thomas A; Sharma, Katelynn A; Brown, Thomas G; Oliver, James B

2017-11-01

We extend the theory of Kassam et al. [J. Opt. Soc. Am. A12, 2009 (1995)JOAOD60740-323210.1364/JOSAA.12.002009] for scattering by oblique columnar structure thin films to include the induced form birefringence and the propagation of radiation in those films. We generalize the 4×4 matrix theory of Berreman [J. Opt. Soc. Am.62, 502 (1972)JOSAAH0030-394110.1364/JOSA.62.000502] to include arbitrary sources in the layer, which are necessary to determine the Green function for the inhomogeneous wave equation. We further extend first-order vector perturbation theory for scattering by roughness in the smooth surface limit, when the layer is anisotropic. Scattering by an inhomogeneous medium is approximated by a distorted Born approximation, where effective medium theory is used to determine the effective properties of the medium, and strong fluctuation theory is used to determine the inhomogeneous sources. In this manner, we develop a model for scattering by inhomogeneous films, with anisotropic correlation functions. The results are compared with Mueller matrix bidirectional scattering distribution function measurements for a glancing-angle deposition (GLAD) film. While the results are applied to the GLAD film example, the development of the theory is general enough that it can guide simulations for scattering in other anisotropic thin films.

Structure and superconductivity in the ternary silicide CaAlSi

NASA Astrophysics Data System (ADS)

Ma, Rong; Huang, Gui-Qin; Liu, Mei

2007-06-01

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.

Stability of elastic bending and torsion of uniform cantilever rotor blades in hover with variable structural coupling

NASA Technical Reports Server (NTRS)

Hodges, D. H., Roberta.

1976-01-01

The stability of elastic flap bending, lead-lag bending, and torsion of uniform, untwisted, cantilever rotor blades without chordwise offsets between the elastic, mass, tension, and areodynamic center axes is investigated for the hovering flight condition. The equations of motion are obtained by simplifying the general, nonlinear, partial differential equations of motion of an elastic rotating cantilever blade. The equations are adapted for a linearized stability analysis in the hovering flight condition by prescribing aerodynamic forces, applying Galerkin's method, and linearizing the resulting ordinary differential equations about the equilibrium operating condition. The aerodynamic forces are obtained from strip theory based on a quasi-steady approximation of two-dimensional unsteady airfoil theory. Six coupled mode shapes, calculated from free vibration about the equilibrium operating condition, are used in the linearized stability analysis. The study emphasizes the effects of two types of structural coupling that strongly influence the stability of hingeless rotor blades. The first structural coupling is the linear coupling between flap and lead-lag bending of the rotor blade. The second structural coupling is a nonlinear coupling between flap bending, lead-lag bending, and torsion deflections. Results are obtained for a wide variety of hingeless rotor configurations and operating conditions in order to provide a reasonably complete picture of hingeless rotor blade stability characteristics.

Interplay between strong correlation and adsorption distances: Co on Cu(001)

NASA Astrophysics Data System (ADS)

Bahlke, Marc Philipp; Karolak, Michael; Herrmann, Carmen

2018-01-01

Adsorbed transition metal atoms can have partially filled d or f shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for electronic structure methods. It requires a sufficiently accurate description of the atomistic structure (in particular bond distances and angles), which is usually obtained from first-principles Kohn-Sham density functional theory (DFT), which due to the approximate nature of the exchange-correlation functional may provide an unreliable description of strongly correlated systems. To elucidate the consequences of this popular procedure, we apply a combination of DFT with the Anderson impurity model (AIM), as well as DFT + U for a calculation of the potential energy surface along the Co/Cu(001) adsorption coordinate, and compare the results with those obtained from DFT. The adsorption minimum is shifted towards larger distances by applying DFT+AIM, or the much cheaper DFT +U method, compared to the corresponding spin-polarized DFT results, by a magnitude comparable to variations between different approximate exchange-correlation functionals (0.08 to 0.12 Å). This shift originates from an increasing correlation energy at larger adsorption distances, which can be traced back to the Co 3 dx y and 3 dz2 orbitals being more correlated as the adsorption distance is increased. We can show that such considerations are important, as they may strongly affect electronic properties such as the Kondo temperature.

Shock-wave propagation and reflection in semicrystalline polyethylene: A molecular-level investigation

NASA Astrophysics Data System (ADS)

Elder, Robert M.; O'Connor, Thomas C.; Chantawansri, Tanya L.; Sliozberg, Yelena R.; Sirk, Timothy W.; Yeh, In-Chul; Robbins, Mark O.; Andzelm, Jan W.

2017-09-01

Semicrystalline polyethylene (PE) is attractive for a variety of mechanically demanding applications, where shock compression can occur. Although often highly crystalline, PE invariably contains nanoscale amorphous domains that influence shock propagation. Our objective in this work is to study the effects of such domains. To this end, we adopt a novel approach wherein we parametrize a simple continuum-level theory based on the shock impedance from molecular dynamics (MD) simulations. Using this theory, we predict how crystalline/amorphous interfaces attenuate shocks via energy reflection due to the impedance mismatch between the phases. The theory predicts that these interfaces attenuate weak shocks more effectively than strong shocks. We compare the theory to explicit nonequilibrium MD simulations of compressive shocks in semicrystalline PE containing nanometer-scale amorphous regions of varying size, where we analyze the pressure response and reflection of energy. The theory and simulations show good agreement for strong shocks (≥1.0 km /s ), but for weak shocks (<1.0 km /s ) the simulations show enhanced energy reflection relative to the continuum predictions. Furthermore, the simulations show an effect not captured by the continuum theory: the size of amorphous regions is important. The theory assumes a sharp (discontinuous) interface between two bulk phases and a sharp change in thermodynamic and hydrodynamic quantities at the shock front. However, the simulations show that when amorphous domains are narrow—with widths comparable to the shock front—reflection is reduced compared to the predictions. We identify several nanoscale mechanisms that reduce the impedance mismatch, and thus reduce reflection, at thin amorphous domains. First, the two-wave elastic-plastic structure of shocks in crystalline PE allows the faster-moving elastic precursor wave to compress small amorphous domains before the plastic wave arrives. Second, confinement between stiff, ordered crystalline domains increases the stiffness and chain ordering in small amorphous regions. Moreover, in terms of stiffness the interfaces are similar in width to the shock front, which may contribute to the underprediction of the theory for weak shocks, where the shock front is widest. We conclude by discussing the significance of these results, namely, how they can be applied to tune shock attenuation for particular applications.

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

NASA Astrophysics Data System (ADS)

Wojdeł, Jacek C.; Moreira, Ibério de P. R.; Illas, Francesc

2009-01-01

This paper presents a detailed theoretical analysis of the electronic structure of the CsFe[Cr(CN)6] prussian blue analog with emphasis on the structural origin of the experimentally observed spin crossover transition in this material. Periodic density functional calculations using generalized gradient approximation (GGA)+U and nonlocal hybrid exchange-correlation potentials show that, for the experimental low temperature crystal structure, the t2g6eg0 low spin configuration of FeII is the most stable and CrIII (S =3/2, t2g3eg0) remains the same in all cases. This is also found to be the case for the low spin GGA+U fully relaxed structure with the optimized unit cell. A completely different situation emerges when calculations are carried out using the experimental high temperature structure. Here, GGA+U and hybrid density functional theory calculations consistently predict that the t2g4eg2 FeII high spin configuration is the ground state. However, the two spin configurations appear to be nearly degenerate when calculations are carried out for the geometries arising from a GGA+U full relaxation of the atomic structure carried out at experimental high temperature lattice constant. A detailed analysis of the energy difference between the two spin configurations as a function of the lattice constant strongly suggests that the observed spin crossover transition has a structural origin with non-negligible entropic contributions of the high spin state.

A Baroclinic Nocturnal Low-Level Jet over the Great Plains

NASA Astrophysics Data System (ADS)

Shapiro, A.; Gebauer, J.; Fedorovich, E.

2016-12-01

The nocturnal low-level jet (LLJ) is a warm-season atmospheric boundary layer phenomenon common to the Great Plains of the United States and other places worldwide. Low-level jets develop around sunset in fair weather conditions conducive to strong radiative cooling and reach peak intensity in the pre-dawn hours. Key precursors to their formation are the establishment of a strongly turbulent dry convective boundary layer during the afternoon and a rapid cessation of the turbulence during the early evening transition. The two main physical mechanisms underpinning the generation of nocturnal low-level jets over the Great Plains are associated with diurnal variations in turbulent mixing (Blackadar mechanism) and in heating/cooling of the gently sloping terrain (Holton mechanism). These two mechanisms were recently combined within a single unified theory (Shapiro et al. 2016) in which analytical solutions of the Boussinesq equations of motion and thermal energy were obtained. In the present study we apply the unified theory to the case where the free-atmosphere geostrophic wind is zero, and there is strong daytime heating of the slope. When appropriately tuned, the analytical model predicts the low elevation (jet nose within 250 m of the ground) and strong wind maximum (> 15 m/s) characteristic of the strongly baroclinic jet observed over northern Kansas on 10 June 2015 during Intensive Observing Period 7 of the Plains Elevated Convection at Night (PECAN) field experiment. Although there is generally good agreement between the tuned model and observations (including soundings and aircraft data), our main interest is in investigating the profound roles of the free-atmosphere stratification, daytime heating, and daytime/nighttime mixing on jet strength and structure.

Standard Model in multiscale theories and observational constraints

NASA Astrophysics Data System (ADS)

Calcagni, Gianluca; Nardelli, Giuseppe; Rodríguez-Fernández, David

2016-08-01

We construct and analyze the Standard Model of electroweak and strong interactions in multiscale spacetimes with (i) weighted derivatives and (ii) q -derivatives. Both theories can be formulated in two different frames, called fractional and integer picture. By definition, the fractional picture is where physical predictions should be made. (i) In the theory with weighted derivatives, it is shown that gauge invariance and the requirement of having constant masses in all reference frames make the Standard Model in the integer picture indistinguishable from the ordinary one. Experiments involving only weak and strong forces are insensitive to a change of spacetime dimensionality also in the fractional picture, and only the electromagnetic and gravitational sectors can break the degeneracy. For the simplest multiscale measures with only one characteristic time, length and energy scale t*, ℓ* and E*, we compute the Lamb shift in the hydrogen atom and constrain the multiscale correction to the ordinary result, getting the absolute upper bound t*<10-23 s . For the natural choice α0=1 /2 of the fractional exponent in the measure, this bound is strengthened to t*<10-29 s , corresponding to ℓ*<10-20 m and E*>28 TeV . Stronger bounds are obtained from the measurement of the fine-structure constant. (ii) In the theory with q -derivatives, considering the muon decay rate and the Lamb shift in light atoms, we obtain the independent absolute upper bounds t*<10-13 s and E*>35 MeV . For α0=1 /2 , the Lamb shift alone yields t*<10-27 s , ℓ*<10-19 m and E*>450 GeV .

Electronic structure of the heavy-fermion caged compound Ce 3 Pd 20 X 6 ( X = Si, Ge ) studied by density functional theory and photoelectron spectroscopy

DOE PAGES

Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; ...

2015-03-30

The electronic structure of Ce₃Pd₂₀X₆ (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f⁰ (Ce⁴⁺) component with a small fraction of f¹more » (Ce³⁺) component. The spectral weight of f¹ component near the Fermi level Ce₃Pd₂₀Si₆ is stronger than that for Ce₃Pd₂₀Ge₆ at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce₃Pd₂₀Si₆ compared to Ce₃Pd₂₀Ge₆.« less

Group Theory and Crystal Field Theory: A Simple and Rigorous Derivation of the Spectroscopic Terms Generated by the t[subscript 2g][superscript 2] Electronic Configuration in a Strong Octahedral Field

ERIC Educational Resources Information Center

Morpurgo, Simone

2007-01-01

The principles of symmetry and group theory are applied to the zero-order wavefunctions associated with the strong-field t[subscript 2g][superscript 2] configuration and their symmetry-adapted linear combinations (SALC) associated with the generated energy terms are derived. This approach will enable students to better understand the use of…

Phase transitions, optical and electronic properties of the layered perovskite hybrid [NH3(CH2)2COOH ]2CdCl4 of Y-aminobutyric acid (GABA)

NASA Astrophysics Data System (ADS)

AlShammari, Mohammed B.; Kaiba, A.; Guionneau, P.; Geesi, Mohammed H.; Aljohani, Talal; Riadi, Yassine

2018-06-01

A new organic-inorganic hybrid with the formula (NH3C3H6CO2H)2CdCl4 has been crystallized and investigated by X-ray diffraction. Structural investigations highlight a first-order reversible structural phase transition occurring within the range (290-370 K) between a chiral (phase II) and non-centrosymmetric (Phase I) crystal packing. This strong structural reorganization is the result of conformational changes in the organic chains accompanied by a decrease in octahedral distortion. The accurate crystallographic analysis illustrates the crucial role of organic moieties. The experimental energy gap value (3.65 eV) is in good agreement with the theoretical value obtained by density functional theory.

First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V15+ Cluster

PubMed Central

Ren, Hongjiang; Huang, Xinwei; Li, Shuna

2017-01-01

The V-centered bicapped hexagonal antiprism structure (A), as the most stable geometry of the cationic V15+ cluster, is determined by using infrared multiple photo dissociation (IR-MPD) in combination with density functional theory computations. It is found that the A structure can be stabilized by 18 delocalized 3c-2e σ-bonds on outer V3 triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e σ-bonds on inner trigonal pyramidal V4 moiety, and the features are related to the strong p-d hybridization of the cluster. The total magnetic moments on the cluster are predicted to be 2.0 µB, which come mainly from the central vanadium atom. PMID:28665337

Positrons as interface-sensitive probes of polar semiconductor heterostructures

NASA Astrophysics Data System (ADS)

Makkonen, I.; Snicker, A.; Puska, M. J.; Mäki, J.-M.; Tuomisto, F.

2010-07-01

Group-III nitrides in their wurtzite crystal structure are characterized by large spontaneous polarization and significant piezoelectric contributions in heterostructures formed of these materials. Polarization discontinuities in polar heterostructures grown along the (0001) direction result in huge built-in electric fields on the order of megavolt per centimeter. We choose the III-nitride heterostructures as archetypal representatives of polar heterostructures formed of semiconducting or insulating materials and study the behavior of positrons in these structures using first-principles electronic-structure theory supported by positron annihilation experiments for bulk systems. The strong electric fields drive positrons close to interfaces, which is clearly seen in the predicted momentum distributions of annihilating electron-positron pairs as changes relative to the constituent bulk materials. Implications of the effect to positron defect studies of polar heterostructures are addressed.

Ab initio description of the diluted magnetic semiconductor Ga1-xMnxAs: Ferromagnetism, electronic structure, and optical response

NASA Astrophysics Data System (ADS)

Craco, L.; Laad, M. S.; Müller-Hartmann, E.

2003-12-01

Motivated by a study of various experiments describing the electronic and magnetic properties of the diluted magnetic semiconductor Ga1-xMnxAs, we investigate its physical response in detail using a combination of first-principles band structure with methods based on dynamical mean field theory to incorporate strong, dynamical correlations, and intrinsic as well as extrinsic disorder in one single theoretical picture. We show how ferromagnetism is driven by double exchange (DE), in agreement with very recent observations, along with a good quantitative description of the details of the electronic structure, as probed by scanning tunneling microscopy and optical conductivity. Our results show how ferromagnetism can be driven by DE even in diluted magnetic semiconductors with small carrier concentration.

Towards Mott design by δ-doping of strongly correlated titanates

NASA Astrophysics Data System (ADS)

Lechermann, Frank; Obermeyer, Michael

2015-04-01

Doping the distorted-perovskite Mott insulators LaTiO3 and GdTiO3 with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge self-consistent combination of density functional theory with dynamical mean-field theory reveals layer- and temperature-dependent multi-orbital metal-insulator transitions. An orbital-selective metallic layer at the interface dissolves via an orbital-polarized doped-Mott state into an orbital-ordered insulating regime beyond the two conducting TiO2 layers. We find large differences in the scattering behavior within the latter. Breaking the spin symmetry in δ-doped GdTiO3 results in blocks of ferromagnetic itinerant and ferromagnetic Mott-insulating layers that are coupled antiferromagnetically.

Problem Behaviors among Israeli Undergraduate Students: Applying Jessor’s Problem Behavior Theory among Young Adult Students

PubMed Central

Korn, Liat; Shaked, Yael; Fogel-Grinvald, Haya

2014-01-01

Purpose: The current study tested the applicability of Jessor’s problem behavior theory (PBT) in Ariel University. Methods: A structured, self-reported, anonymous questionnaire was administered to undergraduate students. The final study sample included 1,360 participants (882 females and 478 males, mean age 25, SD = 2.9, range = 17). Results: Findings indicated that the PBT was replicated in this sample. As shown from the hierarchal linear regression model, religiosity and high-academic achievements were found to be strong and significant protective factors that reduce risk behaviors. Among young and religious students, the personal vulnerability has almost no impact on involvement in risk behaviors. Conclusion: The PBT finds empirical support in this young adult undergraduate Israeli sample. PMID:25566519

Symmetry-adapted perturbation theory interaction energy decomposition for some noble gas complexes

NASA Astrophysics Data System (ADS)

Cukras, Janusz; Sadlej, Joanna

2008-06-01

This Letter contains a study of the interaction energy in HArF⋯N 2 and HArF⋯P 2 complexes. Symmetry-adapted perturbation theory (SAPT) has been applied to analyze the electrostatic, induction, dispersion and exchange contributions to the total interaction energy. The interaction energy has also been obtained by supermolecular method at the MP2, MP4, CCSD, CCSD(T) levels. The interaction energy for the studied complexes results from a partial cancelation of large attractive electrostatic, induction, dispersion terms by a strong repulsive exchange contribution. The induction and dispersion effects proved to be crucial in establishing the preference for the colinear HArF⋯N 2 and HArF⋯P 2 structures and shift direction of νHAr stretching vibrations.

Quantum Consciousness - The Road to Reality

NASA Astrophysics Data System (ADS)

Goradia, Shantilal

Per Einstein's theory mass tells space how to curve and space tells mass how to move. How do they tell\\x9D? The question boils down to information created by quantum particles blinking ON and OFF analogous to 'Ying and Yang' or some more complex ways that may include dark matter. Consciousness, dark matter, quantum physics, uncertainty principle, constants of nature like strong coupling, fine structure constant, cosmological constant introduced by Einstein, information, gravitation etc. are fundamentally consequences of that ONE TOE. Vedic philosophers, who impressed Schrodinger so much, called it ATMA split in the categories of AnuAtma (particle soul), JivAtma (life soul) and ParamAtma (Omnipresent soul) which we relate to quantum physics, biology and cosmology. There is no separate TOE (Theory of Everything) for any one thing.

Experimental correlation of melt structures, nucleation rates, and thermal histories of silicate melts

NASA Technical Reports Server (NTRS)

Boynton, W. V.; DRAKE; HILDEBRAND; JONES; LEWIS; TREIMAN; WARK

1987-01-01

The theory and measurement of the structure of liquids is an important aspect of modern metallurgy and igneous petrology. Liquid structure exerts strong controls on both the types of crystals that may precipitate from melts and on the chemical composition of those crystals. An interesting aspect of melt structure studies is the problem of melt memories; that is, a melt can retain a memory of previous thermal history. This memory can influence both nucleation behavior and crystal composition. This melt memory may be characterized quantitatively with techniques such as Raman, infrared and NMR spectroscopy to provide information on short-range structure. Melt structure studies at high temperature will take advantage of the microgravity conditions of the Space Station to perform containerless experiments. Melt structure determinations at high temperature (experiments that are greatly facilitated by containerless technology) will provide invaluable information for materials science, glass technology, and geochemistry. In conjunction with studies of nucleation behavior and nucleation rates, information relevant to nucleation in magma chambers in terrestrial planets will be acquired.

A structural route to tuning the orbital structure of nickelates

NASA Astrophysics Data System (ADS)

Kumah, Divine; Disa, Ankit; Malashevich, Andrei; Chen, Hanghui; Ismail-Beigi, Sohrab; Walker, Fred; Ahn, Charles

2014-03-01

The rare-earth nickelates display a range of interesting magnetic and electronic phenomena arising from the strong coupling of the atomic-scale structural properties of these systems to the charge and orbital degrees of freedom. We report on modifying the orbital polarization in nickelate based heterostructures, motivated by the goal of emulating high-Tc cuprate behavior in the nickelates. Using a combination of synchrotron diffraction structural and spectroscopic characterization and first principles theory, we show how the design of a structure that splits the relative electronic occupation of Ni d x2-y2 and Ni d 3z2-r2 orbitals, is achieved in three-component heterostructures. These structures are comprised of LaTiO3/LaNiO3/LaAlO3 and are grown using molecular beam epitaxy. The key features of the theoretically proposed structure, including an internal polar field, a electron transfer from Ti to Ni, and a orbital polarization of the Ni-eg states, are experimentally studied.

Structural and vibrational characterization of sugar arabinitol structures employing micro-Raman spectra and DFT calculations

NASA Astrophysics Data System (ADS)

Hédoux, Alain; Guinet, Yannick; Carpentier, Laurent; Paccou, Laurent; Derollez, Patrick; Brandán, Silvia Antonia

2017-06-01

In this work, three monomeric forms of arabinitol, usually named arabitol, and their dimeric species have been structural and vibrationally studied by using the micro-Raman spectra in the solid phase accomplished with theoretical calculations based on the theory of the functional of the density (DFT). The hybrid B3LYP method was used for all the calculations together with the 6-31G* and 6-311++g** basis sets. Two different L structures with minima energies were predicted in accordance to the two polymorphic structures revealed by recent X-ray diffraction experiments. The studies by natural bond orbital (NBO) calculations reveals high stabilities of the L form as compared with the D one but the topological properties by using the atoms in molecules (AIM) suggest a higher stability of the D form due to a strong H bond interactions. The scaled mechanical force fields (SQMFF) procedure was used to perform the complete vibrational assignments for the monomeric forms and their dimer. On the other hand, the similarity in the gap values computed for the three forms of arabitol with those observed for sucrose, trehalose, maltose and lactose in gas phase at the same level of theory could partially explain the sweetening property of this alcohol. In addition, the influences of the size of the basis set on some properties were evidenced.

Selfsimilar time dependent shock structures

NASA Astrophysics Data System (ADS)

Beck, R.; Drury, L. O.

1985-08-01

Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The ame argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions.

Selfsimilar time dependent shock structures

NASA Technical Reports Server (NTRS)

Beck, R.; Drury, L. O.

1985-01-01

Diffusive shock acceleration as an astrophysical mechanism for accelerating charged particles has the advantage of being highly efficient. This means however that the theory is of necessity nonlinear; the reaction of the accelerated particles on the shock structure and the acceleration process must be self-consistently included in any attempt to develop a complete theory of diffusive shock acceleration. Considerable effort has been invested in attempting, at least partially, to do this and it has become clear that in general either the maximum particle energy must be restricted by introducing additional loss processes into the problem or the acceleration must be treated as a time dependent problem (Drury, 1984). It is concluded that stationary modified shock structures can only exist for strong shocks if additional loss processes limit the maximum energy a particle can attain. This is certainly possible and if it occurs the energy loss from the shock will lead to much greater shock compressions. It is however equally possible that no such processes exist and we must then ask what sort of nonstationary shock structure develops. The ame argument which excludes stationary structures also rules out periodic solutions and indeed any solution where the width of the shock remains bounded. It follows that the width of the shock must increase secularly with time and it is natural to examine the possibility of selfsimilar time dependent solutions.

Trapped nonneutral plasmas, liquids, and crystals (the thermal equilibrium states)

NASA Astrophysics Data System (ADS)

Dubin, Daniel H.; O'neil, T. M.

1999-01-01

Plasmas consisting exclusively of particles with a single sign of charge (e.g., pure electron plasmas and pure ion plasmas) can be confined by static electric and magnetic fields (in a Penning trap) and also be in a state of global thermal equilibrium. This important property distinguishes these totally unneutralized plasmas from neutral and quasineutral plasmas. This paper reviews the conditions for, and the structure of, the thermal equilibrium states. Both theory and experiment are discussed, but the emphasis is decidedly on theory. It is a huge advantage to be able to use thermal equilibrium statistical mechanics to describe the plasma state. Such a description is easily obtained and complete, including for example the details of the plasma shape and microscopic order. Pure electron and pure ion plasmas are routinely confined for hours and even days, and thermal equilibrium states are observed. These plasmas can be cooled to the cryogenic temperature range, where liquid and crystal-like states are realized. The authors discuss the structure of the correlated states separately for three plasma sizes: large plasmas, in which the free energy is dominated by the bulk plasma; mesoscale plasmas, in which the free energy is strongly influenced by the surface; and Coulomb clusters, in which the number of particles is so small that the canonical ensemble is not a good approximation for the microcanonical ensemble. All three cases have been studied through numerical simulations, analytic theory, and experiment. In addition to describing the structure of the thermal equilibrium states, the authors develop a thermodynamic theory of the trapped plasma system. Thermodynamic inequalities and Maxwell relations provide useful bounds on and general relationships between partial derivatives of the various thermodynamic variables.

Observation of a commensurate array of flux chains in tilted flux lattices in Bi-Sr-Ca-Cu-O single crystals

NASA Astrophysics Data System (ADS)

Bolle, C. A.; Gammel, P. L.; Grier, D. G.; Murray, C. A.; Bishop, D. J.; Mitzi, D. B.; Kapitulnik, A.

1991-01-01

We report the observation of a novel flux-lattice structure, a commensurate array of flux-line chains. Our experiments consist of the magnetic decoration of the flux lattices in single crystals of Ba-Sr-Ca-Cu-O where the magnetic field is applied at an angle with respect to the conducting planes. For a narrow range of angles, the equilibrium structure is one with uniformly spaced chains with a higher line density of vortices than the background lattice. Our observations are in qualitative agreement with theories which suggest that, in strongly anisotropic materials the vortices develop an attractive interaction in tilted magnetic fields.

First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

NASA Astrophysics Data System (ADS)

Shimada, Kazuhiro

2018-03-01

We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

The structure of the nucleon: Elastic electromagnetic form factors

DOE PAGES

Punjabi, V.; Perdrisat, C. F.; Jones, M. K.; ...

2015-07-10

Precise proton and neutron form factor measurements at Jefferson Lab, using spin observables, have recently made a significant contribution to the unraveling of the internal structure of the nucleon. Accurate experimental measurements of the nucleon form factors are a test-bed for understanding how the nucleon's static properties and dynamical behavior emerge from QCD, the theory of the strong interactions between quarks. There has been enormous theoretical progress, since the publication of the Jefferson Lab proton form factor ratio data, aiming at reevaluating the picture of the nucleon. We will review the experimental and theoretical developments in this field and discussmore » the outlook for the future.« less

Phase transitions of titanite CaTiSiO5 from density functional perturbation theory

NASA Astrophysics Data System (ADS)

Malcherek, Thomas; Fischer, Michael

2018-02-01

Phonon dispersion of titanite CaTiSiO5 has been calculated using the variational density functional perturbation theory. The experimentally known out-of-center distortion of the Ti atom is confirmed. The distortion is associated with a Bu mode that is unstable for wave vectors normal to the octahedral chain direction of the C 2 /c aristotype structure. The layer of wave vectors with imaginary mode frequencies also comprises the Brillouin zone boundary point Y (0 ,1 ,0 ) , which is critical for the transition to the P 21/c ground-state structure. The phonon branch equivalent to the imaginary branch of the titanite aristotype is found to be stable in malayaite CaSnSiO5. The unstable phonon mode in titanite leads to the formation of transoriented short and long Ti-O1 bonds. The Ti as well as the connecting O1 atom exhibit strongly anomalous Born effective charges along the octahedral chain direction [001], indicative of the strong covalency in this direction. Accordingly and in contrast to malayaite, LO-TO splitting is very large in titanite. In the C 2 /c phase of titanite, the Ti-O1-Ti distortion chain is disordered with respect to neighboring distortion chains, as all chain configurations are equally unstable along the phonon branch. This result is in agreement with diffuse x-ray scattering in layers normal to the chain direction that is observed at temperatures close to the P 21/c to C 2 /c transition temperature and above. The resulting dynamic chains of correlated Ti displacements are expected to order in two dimensions to yield the P 21/c ground-state structure of titanite.

Emotion and Theory of Mind in Schizophrenia-Investigating the Role of the Cerebellum.

PubMed

Mothersill, Omar; Knee-Zaska, Charlotte; Donohoe, Gary

2016-06-01

Social cognitive dysfunction, including deficits in facial emotion recognition and theory of mind, is a core feature of schizophrenia and more strongly predicts functional outcome than neurocognition alone. Although traditionally considered to play an important role in motor coordination, the cerebellum has been suggested to play a role in emotion processing and theory of mind, and also shows structural and functional abnormalities in schizophrenia. The aim of this systematic review was to investigate the specific role of the cerebellum in emotion and theory of mind deficits in schizophrenia using previously published functional neuroimaging studies. PubMed and PsycINFO were used to search for all functional neuroimaging studies reporting altered cerebellum activity in schizophrenia patients during emotion processing or theory of mind tasks, published until December 2014. Overall, 14 functional neuroimaging studies were retrieved. Most emotion studies reported lower cerebellum activity in schizophrenia patients relative to healthy controls. In contrast, the theory of mind studies reported mixed findings. Altered activity was observed across several posterior cerebellar regions involved in emotion and cognition. Weaker cerebellum activity in schizophrenia patients relative to healthy controls during emotion processing may contribute to blunted affect and reduced ability to recognise emotion in others. This research could be expanded by examining the relationship between cerebellum function, symptomatology and behaviour, and examining cerebellum functional connectivity in patients during emotion and theory of mind tasks.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

Morphology dependent near-field response in atomistic plasmonic nanocavities.

PubMed

Chen, Xing; Jensen, Lasse

2018-06-21

In this work we examine how the atomistic morphologies of plasmonic dimers control the near-field response by using an atomistic electrodynamics model. At large separations, the field enhancement in the junction follows a simple inverse power law as a function of the gap separation, which agrees with classical antenna theory. However, when the separations are smaller than 0.8 nm, the so-called quantum size regime, the field enhancement is screened and thus deviates from the simple power law. Our results show that the threshold distance for the deviation depends on the specific morphology of the junction. The near field in the junction can be localized to an area of less than 1 nm2 in the presence of an atomically sharp tip, but the separation distances leading to a large confinement of near field depend strongly on the specific atomistic configuration. More importantly, the highly confined fields lead to large field gradients particularly in a tip-to-surface junction, which indicates that such a plasmonic structure favors observing strong field gradient effects in near-field spectroscopy. We find that for atomically sharp tips the field gradient becomes significant and depends strongly on the local morphology of a tip. We expect our findings to be crucial for understanding the origin of high-resolution near-field spectroscopy and for manipulating optical cavities through atomic structures in the strongly coupled plasmonic systems.

Ground-state properties of rare-earth metals: an evaluation of density-functional theory.

PubMed

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-10-15

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called 'standard model' of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin-orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra.

Using Structural Equation Modeling to Understand Prescription Stimulant Misuse: A Test of the Theory of Triadic Influence

PubMed Central

Bavarian, Niloofar; Flay, Brian R.; Ketcham, Patricia L.; Smit, Ellen; Kodama, Cathy; Martin, Melissa; Saltz, Robert F.

2014-01-01

Objective To test a theory-driven model of health behavior to predict the illicit use of prescription stimulants (IUPS) among college students. Participants A probability sample of 554 students from one university located in California (response rate = 90.52%). Methods Students completed a paper-based survey developed with guidance from the Theory of Triadic Influence. We first assessed normality of measures and checked for multicollinearity. A single structural equation model of frequency of IUPS in college was then tested using constructs from the theory’s three streams of influence (i.e., intrapersonal, social situation/context, and sociocultural environment) and four levels of causation (i.e., ultimate causes, distal influences, proximal predictors, and immediate precursors). Results Approximately 18% of students reported engaging in IUPS during college, with frequency of use ranging from never to 40 or more times per academic term. The model tested had strong fit and the majority of paths specified within and across streams were significant at the p<.01 level. Additionally, 46% of the variance in IUPS frequency was explained by the tested model. Conclusions Results suggest the utility of the TTI as an integrative model of health behavior, specifically in predicting IUPS, and provide insight on the need for multifaceted prevention and intervention efforts. PMID:24647369

Frank Wilczek, Asymptotic Freedom, and Strong Interaction

Science.gov Websites

whereby quarks behave as free particles when they are close together, but become more strongly attracted , Issue 26; 1973 Asymptotically Free Gauge Theories I; DOE Technical Report; 1973 Scaling Deviations for Neutrino Reactions in Asymptotically Free Field Theories; DOE Technical Report; 1974 Weak-interaction

Strong Field Theories beyond Dipole Approximations in Nonrelativistic Regimes

NASA Astrophysics Data System (ADS)

He, Pei-Lun; Lao, Di; He, Feng

2017-04-01

The exact nondipole Volkov solutions to the Schrödinger equation and Pauli equation are found, based on which a strong field theory beyond the dipole approximation is built for describing the nondipole effects in nonrelativistic laser driven electron dynamics. This theory is applied to investigate momentum partition laws for multiphoton and tunneling ionization and explicitly shows that the complex interplay of a laser field and Coulomb action may reverse the expected photoelectron momentum along the laser propagation direction. The magnetic-spin coupling does not bring observable effects on the photoelectron momentum distribution and can be neglected. Compared to the strong field approximation within the dipole approximation, this theory works in a much wider range of laser parameters and lays a solid foundation for describing nonrelativistic electron dynamics in both short wavelength and midinfrared regimes where nondipole effects are unavoidable.

An ecological valence theory of human color preference

PubMed Central

Palmer, Stephen E.; Schloss, Karen B.

2010-01-01

Color preference is an important aspect of visual experience, but little is known about why people in general like some colors more than others. Previous research suggested explanations based on biological adaptations [Hurlbert AC, Ling YL (2007) Curr Biol 17:623–625] and color-emotions [Ou L-C, Luo MR, Woodcock A, Wright A (2004) Color Res Appl 29:381–389]. In this article we articulate an ecological valence theory in which color preferences arise from people’s average affective responses to color-associated objects. An empirical test provides strong support for this theory: People like colors strongly associated with objects they like (e.g., blues with clear skies and clean water) and dislike colors strongly associated with objects they dislike (e.g., browns with feces and rotten food). Relative to alternative theories, the ecological valence theory both fits the data better (even with fewer free parameters) and provides a more plausible, comprehensive causal explanation of color preferences. PMID:20421475

Conceptual bases of Christian, faith-based substance abuse rehabilitation programs: qualitative analysis of staff interviews.

PubMed

McCoy, Lisa K; Hermos, John A; Bokhour, Barbara G; Frayne, Susan M

2004-09-01

Faith-based substance abuse rehabilitation programs provide residential treatment for many substance abusers. To determine key governing concepts of such programs, we conducted semi-structured interviews with sample of eleven clinical and administrative staff referred to us by program directors at six, Evangelical Christian, faith-based, residential rehabilitation programs representing two large, nationwide networks. Qualitative analysis using grounded theory methods examined how spirituality is incorporated into treatment and elicited key theories of addiction and recovery. Although containing comprehensive secular components, the core activities are strongly rooted in a Christian belief system that informs their understanding of addiction and recovery and drives the treatment format. These governing conceptions, that addiction stems from attempts to fill a spiritual void through substance use and recovery through salvation and a long-term relationship with God, provide an explicit, theory-driven model upon which they base their core treatment activities. Knowledge of these core concepts and practices should be helpful to clinicians in considering referrals to faith-based recovery programs.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

2016-05-01

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Reflection by absorbing periodically stratified media

NASA Astrophysics Data System (ADS)

Lekner, John

2014-03-01

Existing theory gives the optical properties of a periodically stratified medium in terms of a two by two matrix. This theory is valid also for absorbing media, because the matrix remains unimodular. The main effect of absorption is that the reflection (of either polarization) becomes independent of the number of periods N, and of the substrate properties, provided N exceeds a certain value which depends on the absorption. The s and p reflections are then given by simple formulae. The stop-band structure, which gives total reflection in bands of frequency and angle of incidence in the non-absorbing case, remains influential in weakly absorbing media, causing strong variations in reflectivity. The theory is applied to the frequency dependence of the normal-incidence reflectivity of a quarter-wave stack in which the high-index and low-index layers both absorb weakly. Analytical expressions are obtained for the frequency at which the reflectivity is maximum, the maximum reflectivity, and also for the reflectivity at the band edges of the stop band of the non-absorbing stack.

The Basics: What's Essential about Theory for Community Development Practice?

ERIC Educational Resources Information Center

Hustedde, Ronald J.; Ganowicz, Jacek

2002-01-01

Relates three classical theories (structural functionalism, conflict theory, symbolic interactionism) to fundamental concerns of community development (structure, power, and shared meaning). Links these theories to Giddens' structuration theory, which connects macro and micro structures and community influence on change through cultural norms.…

First-order discrete Faddeev gravity at strongly varying fields

NASA Astrophysics Data System (ADS)

Khatsymovsky, V. M.

2017-11-01

We consider the Faddeev formulation of general relativity (GR), which can be characterized by a kind of d-dimensional tetrad (typically d = 10) and a non-Riemannian connection. This theory is invariant w.r.t. the global, but not local, rotations in the d-dimensional space. There can be configurations with a smooth or flat metric, but with the tetrad that changes abruptly at small distances, a kind of “antiferromagnetic” structure. Previously, we discussed a first-order representation for the Faddeev gravity, which uses the orthogonal connection in the d-dimensional space as an independent variable. Using the discrete form of this formulation, we considered the spectrum of (elementary) area. This spectrum turns out to be physically reasonable just on a classical background with large connection like rotations by π, that is, with such an “antiferromagnetic” structure. In the discrete first-order Faddeev gravity, we consider such a structure with periodic cells and large connection and strongly changing tetrad field inside the cell. We show that this system in the continuum limit reduces to a generalization of the Faddeev system. The action is a sum of related actions of the Faddeev type and is still reduced to the GR action.

Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer.

PubMed

Pierucci, Debora; Brumme, Thomas; Girard, Jean-Christophe; Calandra, Matteo; Silly, Mathieu G; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim

2016-09-15

The transport properties of few-layer graphene are the directly result of a peculiar band structure near the Dirac point. Here, for epitaxial graphene grown on SiC, we determine the effect of charge transfer from the SiC substrate on the local density of states (LDOS) of trilayer graphene using scaning tunneling microscopy/spectroscopy and angle resolved photoemission spectroscopy (ARPES). Different spectra are observed and are attributed to the existence of two stable polytypes of trilayer: Bernal (ABA) and rhomboedreal (ABC) staking. Their electronic properties strongly depend on the charge transfer from the substrate. We show that the LDOS of ABC stacking shows an additional peak located above the Dirac point in comparison with the LDOS of ABA stacking. The observed LDOS features, reflecting the underlying symmetry of the two polytypes, were reproduced by explicit calculations within density functional theory (DFT) including the charge transfer from the substrate. These findings demonstrate the pronounced effect of stacking order and charge transfer on the electronic structure of trilayer or few layer graphene. Our approach represents a significant step toward understand the electronic properties of graphene layer under electrical field.

Impurity effects on ionic-liquid-based supercapacitors

NASA Astrophysics Data System (ADS)

Liu, Kun; Lian, Cheng; Henderson, Douglas; Wu, Jianzhong

2017-02-01

Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface of a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. By comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.

A Malthusian curb on spatial structure in microorganism populations.

PubMed

Martin, A P

2004-10-07

That all organisms are born in the company of a parent but die alone is a fundamental biological asymmetry. It has been suggested that this provides a deep-rooted source of spatial pattern formation for microorganisms even at the scale of the population. Such a theory, however, neglects the strong influence in nature of the limited and spatially variable availability of food. The tendency, first recognized by Thomas Malthus in the 18th century, of a population to out-strip its food resources will eventually lead, through local starvation, to the suppression of a heterogeneity growing within a population. Using a generic model it is demonstrated that including local food limitation of breeding strongly dampens spatial structure otherwise resulting from birth and death. The extent of this damping is shown to be a function of the strength of the coupling between organisms and their food and of the total abundance of organic material. Moreover, this work provides an example of a density-dependent process acting to diminish spatial structure rather than to create it and highlights the rich variety of behaviour that is missed by continuum models which fail to represent such local dynamics.

Electronic Structure and I- V Characteristics of InSe Nanoribbons

NASA Astrophysics Data System (ADS)

Yao, A.-Long; Wang, Xue-Feng; Liu, Yu-Shen; Sun, Ya-Na

2018-04-01

We have studied the electronic structure and the current-voltage ( I-V) characteristics of one-dimensional InSe nanoribbons using the density functional theory combined with the nonequilibrium Green's function method. Nanoribbons having bare or H-passivated edges of types zigzag (Z), Klein (K), and armchair (A) are taken into account. Edge states are found to play an important role in determining their electronic properties. Edges Z and K are usually metallic in wide nanoribbons as well as their hydrogenated counterparts. Transition from semiconductor to metal is observed in hydrogenated nanoribbons HZZH as their width increases, due to the strong width dependence of energy difference between left and right edge states. Nevertheless, electronic structures of other nanoribbons vary with the width in a very limited scale. The I-V characteristics of bare nanoribbons ZZ and KK show strong negative differential resistance, due to spatial mismatch of wave functions in energy bands around the Fermi energy. Spin polarization in these nanoribbons is also predicted. In contrast, bare nanoribbons AA and their hydrogenated counterparts HAAH are semiconductors. The band gaps of nanoribbons AA (HAAH) are narrower (wider) than that of two-dimensional InSe monolayer and increase (decrease) with the nanoribbon width.

The functional and structural asymmetries of the superior temporal sulcus.

PubMed

Specht, Karsten; Wigglesworth, Philip

2018-02-01

The superior temporal sulcus (STS) is an anatomical structure that increasingly interests researchers. This structure appears to receive multisensory input and is involved in several perceptual and cognitive core functions, such as speech perception, audiovisual integration, (biological) motion processing and theory of mind capacities. In addition, the superior temporal sulcus is not only one of the longest sulci of the brain, but it also shows marked functional and structural asymmetries, some of which have only been found in humans. To explore the functional-structural relationships of these asymmetries in more detail, this study combines functional and structural magnetic resonance imaging. Using a speech perception task, an audiovisual integration task, and a theory of mind task, this study again demonstrated an involvement of the STS in these processes, with an expected strong leftward asymmetry for the speech perception task. Furthermore, this study confirmed the earlier described, human-specific asymmetries, namely that the left STS is longer than the right STS and that the right STS is deeper than the left STS. However, this study did not find any relationship between these structural asymmetries and the detected brain activations or their functional asymmetries. This can, on the other hand, give further support to the notion that the structural asymmetry of the STS is not directly related to the functional asymmetry of the speech perception and the language system as a whole, but that it may have other causes and functions. © 2018 The Authors. Scandinavian Journal of Psychology published by Scandinavian Psychological Associations and John Wiley & Sons Ltd.

A Zero-Dimensional Organic Seesaw-Shaped Tin Bromide with Highly Efficient Strongly Stokes-Shifted Deep-Red Emission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Chenkun; Lin, Haoran; Shi, Hongliang

The synthesis and characterization is reported of (C 9NH 20) 2SnBr 4, a novel organic metal halide hybrid with a zero-dimensional (0D) structure, in which individual seesaw-shaped tin (II) bromide anions (SnBr 4 2-) are co-crystallized with 1-butyl-1-methylpyrrolidinium cations (C 9NH 20 +). Upon photoexcitation, the bulk crystals exhibit a highly efficient broadband deep-red emission peaked at 695 nm, with a large Stokes shift of 332 nm and a high quantum efficiency of around 46 %. Furthermore, the unique photophysical properties of this hybrid material are attributed to two major factors: 1) the 0D structure allowing the bulk crystals tomore » exhibit the intrinsic properties of individual SnBr 4 2- species, and 2) the seesaw structure then enables a pronounced excited state structural deformation as confirmed by density functional theory (DFT) calculations.« less

Heptagraphene: Tunable dirac cones in a graphitic structure

DOE PAGES

Lopez-Bezanilla, Alejandro; Martin, Ivar; Littlewood, Peter B.

2016-09-13

Here, we predict the existence and dynamical stability of heptagraphene, a new graphitic structure formed of rings of 10 carbon atoms bridged by carbene groups yielding seven-membered rings. Despite the rectangular unit cell, the band structure is topologically equivalent to that of strongly distorted graphene. Density-functional-theory calculations demonstrate that heptagraphene has Dirac cones on symmetry lines that are robust against biaxial strain but which open a gap under shear. At high deformation values bond reconstructions lead to different electronic band arrangements in dynamically stable configurations. Within a tight-binding framework this richness of the electronic behavior is identified as a directmore » consequence of the symmetry breaking within the cell which, unlike other graphitic structures, leads to band gap opening. A combined approach of chemical and physical modification of graphene unit cell unfurls the opportunity to design carbon-based systems in which one aims to tune an electronic band gap.« less

Structure and dynamics of gas phase ions: Interplay between experiments and computations in IRMPD spectroscopy

NASA Astrophysics Data System (ADS)

Coletti, Cecilia; Corinti, Davide; Paciotti, Roberto; Re, Nazzareno; Crestoni, Maria Elisa; Fornarini, Simonetta

2017-11-01

The investigation of the molecular structure and dynamics of ions in gas phase is an item of increasing interest, due the role such species play in many areas of chemistry and physics, not to mention that they often represent elusive intermediates in more complex reaction mechanisms. Infrared Multiple Photon Dissociation spectroscopy is today one of the most advanced technique to this purpose, because of its high sensitivity to even small structure changes. The interpretation of IRMPD spectra strongly relies on high level quantum mechanical computations, so that a close interplay is needed for a detailed understanding of structure and kinetics properties which can be gathered from the many applications of this powerful technique. Recent advances in experiment and theory in this field are here illustrated, with emphasis on recent progresses for the elucidation of the mechanism of action of cisplatin, one of the most widely used anticancer drugs.

Engineered unique elastic modes at a BaTiO 3/2x1-Ge(001) interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumah, D. P.; Dogan, M.; Ngai, J. H.

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3. While the complex crystal structure is predicted using first-principles theory, it is further shown that themore » details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.« less

Engineered Unique Elastic Modes at a BaTiO 3 / ( 2 × 1 ) - Ge ( 001 ) Interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kumah, D. P.; Dogan, M.; Ngai, J. H.

The strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO3. While the complex crystal structure is predicted using first-principles theory, it is further shown that the details of themore » structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO3 induced by the symmetry of forces exerted by the germanium substrate.« less

Engineered unique elastic modes at a BaTiO 3/2x1-Ge(001) interface

DOE PAGES

Kumah, D. P.; Dogan, M.; Ngai, J. H.; ...

2016-03-07

Here, the strong interaction at an interface between a substrate and thin film leads to epitaxy and provides a means of inducing structural changes in the epitaxial film. These induced material phases often exhibit technologically relevant electronic, magnetic, and functional properties. The 2×1 surface of a Ge(001) substrate applies a unique type of epitaxial constraint on thin films of the perovskite oxide BaTiO 3 where a change in bonding and symmetry at the interface leads to a non-bulk-like crystal structure of the BaTiO 3. While the complex crystal structure is predicted using first-principles theory, it is further shown that themore » details of the structure are a consequence of hidden phases found in the bulk elastic response of the BaTiO 3 induced by the symmetry of forces exerted by the germanium substrate.« less

A one-dimensional ice structure built from pentagons

NASA Astrophysics Data System (ADS)

Carrasco, Javier; Michaelides, Angelos

2010-03-01

Heterogeneous nucleation of water plays a key role in fields as diverse as atmospheric chemistry, astrophysics, and biology. Ice nucleation on metal surfaces offers an opportunity to watch this process unfold, providing a molecular-scale description at a well-defined, planar interface. We discuss a density-functional theory study on a metal surface specifically designed to understand such phenomena. Together with our colleges at the University of Liverpool, we found that the nanometer wide water-ice chains experimentally observed to nucleate and grow on Cu(110) are built from a face sharing arrangement of water pentagons [1]. The novel one-dimensional pentagon structure maximizes the water-metal bonding whilst simultaneously maintaining a strong hydrogen bonding network. These results reveal an unanticipated structural adaptability of water-ice films, demonstrating that the presence of the substrate can be sufficient to favor non-conventional structural units. [4pt] [1] J. Carrasco et al., Nature Mater. 8, 427 (2009).

Effects of external magnetic field and magnetic anisotropy on chiral spin structures of square nanodisks investigated with a quantum simulation approach

NASA Astrophysics Data System (ADS)

Liu, Zhaosen; Ian, Hou

2016-04-01

We employed a quantum simulation approach to investigate the magnetic properties of monolayer square nanodisks with Dzyaloshinsky-Moriya (DM) interaction. The computational program converged very quickly, and generated chiral spin structures on the disk planes with good symmetry. When the DM interaction is sufficiently strong, multi-domain structures appears, their sizes or average distance between each pair of domains can be approximately described by a modified grid theory. We further found that the external magnetic field and uniaxial magnetic anisotropy both normal to the disk plane lead to reductions of the total free energy and total energy of the nanosystems, thus are able to stabilize and/or induce the vortical structures, however, the chirality of the vortex is still determined by the sign of the DM interaction parameter. Moreover, the geometric shape of the nanodisk affects the spin configuration on the disk plane as well.

Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

NASA Astrophysics Data System (ADS)

Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

2018-03-01

Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

Effective potential kinetic theory for strongly coupled plasmas

NASA Astrophysics Data System (ADS)

Baalrud, Scott D.; Daligault, Jérôme

2016-11-01

The effective potential theory (EPT) is a recently proposed method for extending traditional plasma kinetic and transport theory into the strongly coupled regime. Validation from experiments and molecular dynamics simulations have shown it to be accurate up to the onset of liquid-like correlation parameters (corresponding to Γ ≃ 10-50 for the one-component plasma, depending on the process of interest). Here, this theory is briefly reviewed along with comparisons between the theory and molecular dynamics simulations for self-diffusivity and viscosity of the one-component plasma. A number of new results are also provided, including calculations of friction coefficients, energy exchange rates, stopping power, and mobility. The theory is also cast in the Landau and Fokker-Planck kinetic forms, which may prove useful for enabling efficient kinetic computations.

Evidence for the multiverse in the standard model and beyond

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hall, Lawrence J.; Nomura, Yasunori

2008-08-01

In any theory it is unnatural if the observed values of parameters lie very close to special values that determine the existence of complex structures necessary for observers. A naturalness probability P is introduced to numerically evaluate the degree of unnaturalness. If P is very small in all known theories, corresponding to a high degree of fine-tuning, then there is an observer naturalness problem. In addition to the well-known case of the cosmological constant, we argue that nuclear stability and electroweak symmetry breaking represent significant observer naturalness problems. The naturalness probability associated with nuclear stability depends on the theory ofmore » flavor, but for all known theories is conservatively estimated as P{sub nuc} < or approx. (10{sup -3}-10{sup -2}), and for simple theories of electroweak symmetry breaking P{sub EWSB} < or approx. (10{sup -2}-10{sup -1}). This pattern of unnaturalness in three different arenas, cosmology, nuclear physics, and electroweak symmetry breaking, provides evidence for the multiverse, since each problem may be easily solved by environmental selection. In the nuclear case the problem is largely solved even if the multiverse distribution for the relevant parameters is relatively flat. With somewhat strongly varying distributions, it is possible to understand both the close proximity to neutron stability and the values of m{sub e} and m{sub d}-m{sub u} in terms of the electromagnetic mass difference between the proton and neutron, {delta}{sub EM}{approx_equal}1{+-}0.5 MeV. It is reasonable that multiverse distributions are strong functions of Lagrangian parameters, since they depend not only on the landscape of vacua, but also on the population mechanism, ''integrating out'' other parameters, and on a density of observers factor. In any theory with mass scale M that is the origin of electroweak symmetry breaking, strongly varying multiverse distributions typically lead either to a little hierarchy v/M{approx_equal}(10{sup -2}-10{sup -1}), or to a large hierarchy v<

Overcomplete compact representation of two-particle Green's functions

NASA Astrophysics Data System (ADS)

Shinaoka, Hiroshi; Otsuki, Junya; Haule, Kristjan; Wallerberger, Markus; Gull, Emanuel; Yoshimi, Kazuyoshi; Ohzeki, Masayuki

2018-05-01

Two-particle Green's functions and the vertex functions play a critical role in theoretical frameworks for describing strongly correlated electron systems. However, numerical calculations at the two-particle level often suffer from large computation time and massive memory consumption. We derive a general expansion formula for the two-particle Green's functions in terms of an overcomplete representation based on the recently proposed "intermediate representation" basis. The expansion formula is obtained by decomposing the spectral representation of the two-particle Green's function. We demonstrate that the expansion coefficients decay exponentially, while all high-frequency and long-tail structures in the Matsubara-frequency domain are retained. This representation therefore enables efficient treatment of two-particle quantities and opens a route to the application of modern many-body theories to realistic strongly correlated electron systems.

Nonequilibrium Energy Transfer at Nanoscale: A Unified Theory from Weak to Strong Coupling

PubMed Central

Wang, Chen; Ren, Jie; Cao, Jianshu

2015-01-01

Unraveling the microscopic mechanism of quantum energy transfer across two-level systems provides crucial insights to the optimal design and potential applications of low-dimensional nanodevices. Here, we study the non-equilibrium spin-boson model as a minimal prototype and develop a fluctuation-decoupled quantum master equation approach that is valid ranging from the weak to the strong system-bath coupling regime. The exact expression of energy flux is analytically established, which dissects the energy transfer as multiple boson processes with even and odd parity. Our analysis provides a unified interpretation of several observations, including coherence-enhanced heat flux and negative differential thermal conductance. The results will have broad implications for the fine control of energy transfer in nano-structural devices. PMID:26152705

Observation of dust acoustic shock wave in a strongly coupled dusty plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Sumita K., E-mail: sumita-sharma82@yahoo.com; Boruah, A.; Nakamura, Y.

2016-05-15

Dust acoustic shock wave is observed in a strongly coupled laboratory dusty plasma. A supersonic flow of charged microparticles is allowed to perturb a stationary dust fluid to excite dust acoustic shock wave. The evolution process beginning with steepening of initial wave front and then formation of a stable shock structure is similar to the numerical results of the Korteweg-de Vries-Burgers equation. The measured Mach number of the observed shock wave agrees with the theoretical results. Reduction of shock amplitude at large distances is also observed due to the dust neutral collision and viscosity effects. The dispersion relation and themore » spatial damping of a linear dust acoustic wave are also measured and compared with the relevant theory.« less

Exploring the Photoreduction of Au(III) Complexes in the Gas-Phase

NASA Astrophysics Data System (ADS)

Marcum, Jesse C.; Kaufman, Sydney H.; Weber, J. Mathias

2010-06-01

We have used photodissociation spectroscopy to probe the electronic structure and photoreduction of Au(III) in gas-phase complexes containing Cl- and OH-. The gas-phase electronic spectrum of [AuCl_4]- closely resembles the aqueous solution spectrum, showing a lack of strong solvatochromic shifts. Substitution of Cl- ligands with OH- results in a strong blue shift, in agreement with ligand-field theory. Upon excitation, [AuCl_4]- can dissociate by loss of either one or two neutral Cl atoms, resulting in the reduction of gold from Au(III) to Au(II) and Au(I) respectively. The hydroxide substituted complex, [AuCl_2(OH)_2]-, demonstrates similar behavior but the only observable fragment channel is the loss of two neutral OH ligands, leading only to Au(I).

Structure of the Roper resonance from lattice QCD constraints

NASA Astrophysics Data System (ADS)

Wu, Jia-jun; Leinweber, Derek B.; Liu, Zhan-wei; Thomas, Anthony W.

2018-05-01

Two different effective field theory descriptions of the pion-nucleon scattering data are constructed to describe the region of the Roper resonance. In one, the resonance is the result of strong rescattering between coupled meson-baryon channels, while in the other the resonance has a large bare-baryon (or quark-model-like) component. The predictions of these two scenarios are compared with the latest lattice QCD simulation results in this channel. We find that the second scenario is not consistent with lattice QCD results, whereas the first agrees with those constraints. In that preferred scenario, the mass of the quark-model-like state is approximately 2 GeV, with the infinite-volume Roper resonance best described as a resonance generated dynamically through strongly coupled meson-baryon channels.

Evidence of an Improper Displacive Phase Transition in Cd2 Re2 O7 via Time-Resolved Coherent Phonon Spectroscopy

NASA Astrophysics Data System (ADS)

Harter, J. W.; Kennes, D. M.; Chu, H.; de la Torre, A.; Zhao, Z. Y.; Yan, J.-Q.; Mandrus, D. G.; Millis, A. J.; Hsieh, D.

2018-01-01

We have used a combination of ultrafast coherent phonon spectroscopy, ultrafast thermometry, and time-dependent Landau theory to study the inversion symmetry breaking phase transition at Tc=200 K in the strongly spin-orbit coupled correlated metal Cd2 Re2 O7 . We establish that the structural distortion at Tc is a secondary effect through the absence of any softening of its associated phonon mode, which supports a purely electronically driven mechanism. However, the phonon lifetime exhibits an anomalously strong temperature dependence that decreases linearly to zero near Tc. We show that this behavior naturally explains the spurious appearance of phonon softening in previous Raman spectroscopy experiments and should be a prevalent feature of correlated electron systems with linearly coupled order parameters.

All the way up or all the way down?: Some historical reflections on theories of psychological continuity.

PubMed

Greenwood, John D

2016-08-01

In this paper I chart the history of the development of theories of psychological continuity in the modern period, beginning with the contrasting positions of René Descartes and Julian Offrey de la Mettrie during the period of the scientific revolution in Europe. In providing the logical geography of competing positions, I distinguish between two forms of strong psychological continuity and discontinuity, between theories of strong continuity and discontinuity between cognitive and associative processes and between theories of strong continuity and discontinuity between human and animal psychology and behavior. I note that both forms of strong continuity and discontinuity have tended to be affirmed or denied together, and have only rarely and recently been decoupled, opening up a new theoretical position in the debate, which affirms strong discontinuity between cognitive and associative processes but strong continuity between human psychology and some forms of animal psychology. Although the historical trend in the late 19th and early 20th century was to extend explanations in terms of association "all the way up" to the highest human cognitive processes, some contemporary theorists have tried to extend cognitive explanations "all the way down" to associative processes in both humans and nonhuman animals. I draw some tentative conclusions about the theoretical options in contemporary research on psychological continuity. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

Quantum Monte Carlo Studies of Bulk and Few- or Single-Layer Black Phosphorus

NASA Astrophysics Data System (ADS)

Shulenburger, Luke; Baczewski, Andrew; Zhu, Zhen; Guan, Jie; Tomanek, David

2015-03-01

The electronic and optical properties of phosphorus depend strongly on the structural properties of the material. Given the limited experimental information on the structure of phosphorene, it is natural to turn to electronic structure calculations to provide this information. Unfortunately, given phosphorus' propensity to form layered structures bound by van der Waals interactions, standard density functional theory methods provide results of uncertain accuracy. Recently, it has been demonstrated that Quantum Monte Carlo (QMC) methods achieve high accuracy when applied to solids in which van der Waals forces play a significant role. In this talk, we will present QMC results from our recent calculations on black phosphorus, focusing on the structural and energetic properties of monolayers, bilayers and bulk structures. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Structure assignment, electronic properties, and magnetism quenching of endohedrally doped neutral silicon clusters, Si(n)Co (n = 10-12).

PubMed

Li, Yejun; Tam, Nguyen Minh; Claes, Pieterjan; Woodham, Alex P; Lyon, Jonathan T; Ngan, Vu Thi; Nguyen, Minh Tho; Lievens, Peter; Fielicke, André; Janssens, Ewald

2014-09-18

The structures of neutral cobalt-doped silicon clusters have been assigned by a combined experimental and theoretical study. Size-selective infrared spectra of neutral Si(n)Co (n = 10-12) clusters are measured using a tunable IR-UV two-color ionization scheme. The experimental infrared spectra are compared with calculated spectra of low-energy structures predicted at the B3P86 level of theory. It is shown that the Si(n)Co (n = 10-12) clusters have endohedral caged structures, where the silicon frameworks prefer double-layered structures encapsulating the Co atom. Electronic structure analysis indicates that the clusters are stabilized by an ionic interaction between the Co dopant atom and the silicon cage due to the charge transfer from the silicon valence sp orbitals to the cobalt 3d orbitals. Strong hybridization between the Co dopant atom and the silicon host quenches the local magnetic moment on the encapsulated Co atom.

A Test of the Sophisticated Guessing Theory of Word Perception

ERIC Educational Resources Information Center

Johnston, James C.

1978-01-01

Experiments tested the predictions that words are perceived more accurately in strongly constraining word contexts than in weakly constraining word contexts, and that a strong perceptual advantage would be present for letters in words vs. letters alone or in unrelated-letter strings. Several alternative theories of word perception are discussed.…

Functional and Conflict Theories of Educational Stratification

ERIC Educational Resources Information Center

Collins, Randall

1971-01-01

Maintains that, of the two theories considered for accounting for the increased schooling required for employment, the technical-function theory (reflects demands for greater skills due to technological change) and the conflict theory (imposition of cultural standards for selection for jobs), the latter theory is more strongly supported. (RJ)

Commensurate 4a0-period charge density modulations throughout the Bi2Sr2CaCu2O8+x pseudogap regime

PubMed Central

Mesaros, Andrej; Fujita, Kazuhiro; Edkins, Stephen D.; Hamidian, Mohammad H.; Eisaki, Hiroshi; Uchida, Shin-ichi; Davis, J. C. Séamus; Lawler, Michael J.; Kim, Eun-Ah

2016-01-01

Theories based upon strong real space (r-space) electron–electron interactions have long predicted that unidirectional charge density modulations (CDMs) with four-unit-cell (4a0) periodicity should occur in the hole-doped cuprate Mott insulator (MI). Experimentally, however, increasing the hole density p is reported to cause the conventionally defined wavevector QA of the CDM to evolve continuously as if driven primarily by momentum-space (k-space) effects. Here we introduce phase-resolved electronic structure visualization for determination of the cuprate CDM wavevector. Remarkably, this technique reveals a virtually doping-independent locking of the local CDM wavevector at |Q0|=2π/4a0 throughout the underdoped phase diagram of the canonical cuprate Bi2Sr2CaCu2O8. These observations have significant fundamental consequences because they are orthogonal to a k-space (Fermi-surface)–based picture of the cuprate CDMs but are consistent with strong-coupling r-space–based theories. Our findings imply that it is the latter that provides the intrinsic organizational principle for the cuprate CDM state. PMID:27791157

Yielding in a strongly aggregated colloidal gel: 2D simulations and theory

NASA Astrophysics Data System (ADS)

Roy, Saikat; Tirumkudulu, Mahesh

2015-11-01

We investigated the micro-structural details and the mechanical response under uniaxial compression of the strongly aggregating gel starting from low to high packing fraction.The numerical simulations account for short-range inter-particle attractions, normal and tangential deformation at particle contacts,sliding and rolling friction, and preparation history. It is observed that in the absence of rolling resistance(RR),the average coordination number varies only slightly with compaction whereas it is significant in the presence of RR. The particle contact distribution is isotropic throughout the consolidation process. In both cases, the yield strain is constant with the volume fraction. The modulus values are very similar at different attraction, and with and without RR implying that the elastic modulus does not scale with attraction.The modulus was found to be a weak function of the preparation history. The increase in yield stress with volume fraction is a consequence of the increased elastic modulus of the network. However, the yield stress scales similarly both with and without RR. The power law exponent of 5.4 is in good agreement with previous simulation results. A micromechanical theory is also proposed to describe the stress versus strain relation for the gelled network.

Morphogenesis of univentricular hearts.

PubMed Central

Anderson, R H; Becker, A E; Wilkinson, J L; Gerlis, L M

1976-01-01

Two main theories exist for the explanation of univentricular hearts. One states that the bulboventricular septum becomes realigned to form the interventricular septum, and that univentricular hearts are a consequence of failure of this realignment. The other states that bulboventricular and interventricular septa are different structures, and that the univentricular heart results from failure of formation of the posterior interventricular septum. Four hearts are described in which both the posterior septum and an anterior bulboventricular septum are present. In each heart, therefore, the right ventricular sinus is separated both from the left ventricular sinus and from a discrete outlet chamber which supports the pulmonary artery. It is argued that these findings militate strongly against theories proposing reorientation of the bulboventricular septum to form the definitive interventricular septum. They support strongly the concept that the definitive right ventricle is formed in part from the bulbus and in part from the primitive ventricle. On the basis of these findings, it is suggested that the distinctive feature of the univentricular heart is absence of the posterior septum. Such hearts can properly be termed 'primitive ventricle'. It is also suggested that hearts with atretic or straddling valves should be included within this category. Images PMID:1275986

Commensurate 4 a 0 -period charge density modulations throughout the Bi 2 Sr 2 CaCu 2 O 8+x pseudogap regime

DOE PAGES

Mesaros, Andrej; Fujita, Kazuhiro; Edkins, Stephen D.; ...

2016-10-20

Theories based upon strong real space (r-space) electron–electron interactions have long predicted that unidirectional charge density modulations (CDMs) with four-unit-cell (4 a0) periodicity should occur in the hole-doped cuprate Mott insulator (MI). But, increasing the hole density p is reported to cause the conventionally defined wavevector Q A of the CDM to evolve continuously as if driven primarily by momentum-space (k-space) effects. We introduce phase-resolved electronic structure visualization for determination of the cuprate CDM wavevector. Remarkably, this technique reveals a virtually doping-independent locking of the local CDM wavevector at |Q 0|=2π/4 a0 throughout the underdoped phase diagram of the canonicalmore » cuprate Bi 2Sr 2CaCu 2O 8. Our observations have significant fundamental consequences because they are orthogonal to a k-space (Fermi-surface)–based picture of the cuprate CDMs but are consistent with strong-coupling r-space–based theories. Our findings imply that it is the latter that provides the intrinsic organizational principle for the cuprate CDM state.« less

On the electronic structure and thermoelectric properties of BiTeBr and BiTeI single crystals and of BiTeI with the addition of BiI{sub 3} and CuI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kulbachinskii, Vladimir A., E-mail: kulb@mig.phys.msu.ru; Kytin, Vladimir G.; Kudryashov, Alexey A.

The electronic structures were calculated for BiTeBr and BiTeI using the density-functional theory approach and accounting for the strong spin-orbital interaction. Qualitatively, the band structures for two compounds are similar, showing strong mixing of the p states of all elements in vicinity of the Fermi level, with the band gaps of 0.595 and 0.478 eV for BiTeBr and BiTeI, respectively. The optimized crystal structures show a tendency for the Bi-X (X=Br, I) bond elongation compared to the Bi-Te one. Both compounds are intrinsic n-type semiconductors but display a metallic-like conductivity coupled to rather large thermopower, which is rationalized within themore » frames of the acoustic phonons scattering model. Because of larger thermopower BiTeBr exhibits a twice higher thermoelectric figure-of-merit near room temperature, ZT=0.17, compared to BiTeI. The addition of 1 mass% of BiI{sub 3} or CuI to BiTeI decreases the mobility of electrons by two orders of magnitude, leading to significantly lower electrical conductivity, but at the same time effectively reduces the thermal conductivity. The prospects of further enhancing the thermoelectric efficiency are briefly discussed. - Graphical abstract: View of the crystal structure of BiTeBr is shown in the figure The optimized crystal structures show a tendency for the Bi-X (X=Br, I) bond elongation compared to the Bi-Te one. The electronic structures were calculated for BiTeBr and BiTeI using the density-functional theory approach and accounting for the strong spin-orbital interaction. Qualitatively, the band structures for two compounds are similar, showing strong mixing of the p states of all elements in vicinity of the Fermi level, with the band gaps of 0.595 and 0.478 eV for BiTeBr and BiTeI, respectively. Both compounds are intrinsic n-type semiconductors but display a metallic-like conductivity coupled to rather large thermopower, which is rationalized within the frames of the acoustic phonons scattering model. The addition of 1 mass% of BiI{sub 3} or CuI to BiTeI effectively reduces the thermal conductivity. The prospects of further enhancing the thermoelectric efficiency are briefly discussed. Highlights: Black-Right-Pointing-Pointer BiTeBr and BiTeI feature mixing of p states of Bi, Te, and halogen near Fermi level. Black-Right-Pointing-Pointer BiTeBr has thermoelectric figure-of-merit ZT=0.17, two times that of BiTeI. Black-Right-Pointing-Pointer 1% CuI or BiI{sub 3} decrease dramatically electron mobility in BiTeI. Black-Right-Pointing-Pointer 1% CuI decreases thermal conductivity of BiTeI by a factor of 4, reaching 0.5 W m{sup -1} K.« less

Numerical Simulation of Strong Ground Motion at Mexico City:A Hybrid Approach for Efficient Evaluation of Site Amplification and Path Effects for Different Types of Earthquakes

NASA Astrophysics Data System (ADS)

Cruz, H.; Furumura, T.; Chavez-Garcia, F. J.

2002-12-01

The estimation of scenarios of the strong ground motions caused by future great earthquakes is an important problem in strong motion seismology. This was pointed out by the great 1985 Michoacan earthquake, which caused a great damage in Mexico City, 300 km away from the epicenter. Since the seismic wavefield is characterized by the source, path and site effects, the pattern of strong motion damage from different types of earthquakes should differ significantly. In this study, the scenarios for intermediate-depth normal-faulting, shallow-interplate thrust faulting, and crustal earthquakes have been estimated using a hybrid simulation technique. The character of the seismic wavefield propagating from the source to Mexico City for each earthquake was first calculated using the pseudospectral method for 2D SH waves. The site amplifications in the shallow structure of Mexico City are then calculated using the multiple SH wave reverberation theory. The scenarios of maximum ground motion for both inslab and interplate earthquakes obtained by the simulation show a good agreement with the observations. This indicates the effectiveness of the hybrid simulation approach to investigate the strong motion damage for future earthquakes.

Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La(3+).

PubMed

Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe

2010-07-28

Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.

General personality and psychopathology in referred and nonreferred children and adolescents: an investigation of continuity, pathoplasty, and complication models.

PubMed

De Bolle, Marleen; Beyers, Wim; De Clercq, Barbara; De Fruyt, Filip

2012-11-01

This study investigated the continuity, pathoplasty, and complication models as plausible explanations for personality-psychopathology relations in a combined sample of community (n = 571) and referred (n = 146) children and adolescents. Multivariate structural equation modeling was used to examine the structural relations between latent personality and psychopathology change across a 2-year period. Item response theory models were fitted as an additional test of the continuity hypothesis. Even after correcting for item overlap, the results provided strong support for the continuity model, demonstrating that personality and psychopathology displayed dynamic change patterns across time. Item response theory models further supported the continuity conceptualization for understanding the association between internalizing problems and emotional stability and extraversion as well as between externalizing problems and benevolence and conscientiousness. In addition to the continuity model, particular personality and psychopathology combinations provided evidence for the pathoplasty and complication models. The theoretical and practical implications of these results are discussed, and suggestions for future research are provided. (PsycINFO Database Record (c) 2012 APA, all rights reserved).

Ellipticity dependence of the near-threshold harmonics of H2 in an elliptical strong laser field.

PubMed

Yang, Hua; Liu, Peng; Li, Ruxin; Xu, Zhizhan

2013-11-18

We study the ellipticity dependence of the near-threshold (NT) harmonics of pre-aligned H2 molecules using the time-dependent density functional theory. The anomalous maximum appearing at a non-zero ellipticity for the generated NT harmonics can be attributed to multiphoton effects of the orthogonally polarized component of the elliptical driving laser field. Our calculation also shows that the structure of the bound-state, such as molecular alignment and bond length, can be sensitively reflected on the ellipticity dependence of the near-threshold harmonics.

Remote sensing of Earth terrain

NASA Technical Reports Server (NTRS)

Kong, Jin AU

1987-01-01

Earth terrain covers were modeled as random media characterized by different dielectric constants and correlation functions. In order to model sea ice with brine inclusions and vegetation with row structures, the random medium is assumed to be anisotropic. A three layer model is used to simulate a vegetation field or a snow covered ice field with the top layer being snow or leaves, the middle layer being ice or trunks, and the bottom layer being sea water or ground. The strong fluctuation theory with the distorted Born approximation is applied to the solution of the radar backscattering coefficients.

Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites.

PubMed

Rondinelli, James M; Coh, Sinisa

2011-06-10

Using first-principles density functional theory calculations, we discover an anomalously large biaxial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The transition between crystallographically equivalent (isosymmetric) structures with different octahedral rotation magnitudes originates from strong strain-octahedral rotation coupling available to perovskites and the energetic hierarchy among competing octahedral tilt patterns. By elucidating these criteria, we suggest many functional perovskites would exhibit the transition in thin film form, thus offering a new landscape in which to tailor highly anisotropic electronic responses.

Convective Instabilities in Liquid Foams

NASA Technical Reports Server (NTRS)

Veretennikov, Igor; Glazier, James A.

2004-01-01

The main goal of this work is to better understand foam behavior both on the Earth and in microgravity conditions and to determine the relation between a foam's structure and wetness and its rheological properties. Our experiments focused on the effects of the bubble size distribution (BSD) on the foam behavior under gradual or stepwise in the liquid flow rate and on the onset of the convective instability. We were able to show experimentally, that the BSD affects foam rheology very strongly so any theory must take foam texture into account.

On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fatima,; Hossain, Sehtab; Mohottige, Rasika

Iridium (Ir) modified Silicon (Si) (001) surface is studied with Scanning Tunneling Microscopy/Spectroscopy (STM/STS) and Density Functional Theory (DFT). A model for Ir-silicide nanowires based on STM images and ab-initio calculations is proposed. According to our model, the Ir adatom is on the top of the substrate dimer row and directly binds to the dimer atoms. I-V curves measured at 77 K shows that the nanowires are metallic. DFT calculations confirm strong metallic nature of the nanowires.

Hadron scattering, resonances, and QCD

NASA Astrophysics Data System (ADS)

Briceño, R. A.

2016-11-01

The non-perturbative nature of quantum chromodynamics (QCD) has historically left a gap in our understanding of the connection between the fundamental theory of the strong interactions and the rich structure of experimentally observed phenomena. For the simplest properties of stable hadrons, this is now circumvented with the use of lattice QCD (LQCD). In this talk I discuss a path towards a rigorous determination of few-hadron observables from LQCD. I illustrate the power of the methodology by presenting recently determined scattering amplitudes in the light-meson sector and their resonance content.

White dwarf evolution - Cradle-to-grave constraints via pulsation

NASA Technical Reports Server (NTRS)

Kawaler, Steven D.

1990-01-01

White dwarf evolution, particularly in the early phases, is not very strongly constrained by observation. Fortunately, white dwarfs undergo nonradial pulsation in three distinct regions of the H-R diagram. These pulsations provide accurate masses, surface compositional structure and rotation velocities, and help constrain other important physical properties. We demonstrate the application of the tools of stellar seismology to white dwarf evolution using the hot white dwarf star PG 1159-035 and the cool DAV (or ZZ Ceti) stars as examples. From pulsation studies, significant challenges to the theory of white dwarf evolution emerge.

The Drell-Yan Process

DOE PAGES

Peng, Jen -Chieh; Qiu, Jian -Wei

2016-09-01

The Drell-Yan process, proposed over 45 years ago by Sid Drell and Tung-Mow Yan to describe high-mass lepton-pair production in hadron-hadron collision, has played an important role in validating QCD as the correct theory for strong interaction. This process has also become a powerful tool for probing the partonic structures of hadrons. The Drell-Yan mechanism has led to the discovery of new particles, and will continue to be an important tool to search for new physics. In this study, we review some highlights and future prospects of the Drell-Yan process.

Non-perturbative aspects of particle acceleration in non-linear electrodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burton, David A.; Flood, Stephen P.; Wen, Haibao

2015-04-15

We undertake an investigation of particle acceleration in the context of non-linear electrodynamics. We deduce the maximum energy that an electron can gain in a non-linear density wave in a magnetised plasma, and we show that an electron can “surf” a sufficiently intense Born-Infeld electromagnetic plane wave and be strongly accelerated by the wave. The first result is valid for a large class of physically reasonable modifications of the linear Maxwell equations, whilst the second result exploits the special mathematical structure of Born-Infeld theory.

Momentum-resolved spectroscopy of a Fermi liquid

PubMed Central

Doggen, Elmer V. H.; Kinnunen, Jami J.

2015-01-01

We consider a recent momentum-resolved radio-frequency spectroscopy experiment, in which Fermi liquid properties of a strongly interacting atomic Fermi gas were studied. Here we show that by extending the Brueckner-Goldstone model, we can formulate a theory that goes beyond basic mean-field theories and that can be used for studying spectroscopies of dilute atomic gases in the strongly interacting regime. The model hosts well-defined quasiparticles and works across a wide range of temperatures and interaction strengths. The theory provides excellent qualitative agreement with the experiment. Comparing the predictions of the present theory with the mean-field Bardeen-Cooper-Schrieffer theory yields insights into the role of pair correlations, Tan's contact, and the Hartree mean-field energy shift. PMID:25941948

Job Satisfaction: A Possible Integration of Two Theories

ERIC Educational Resources Information Center

Hazer, John T.

1976-01-01

A rationale for deciding which motivation methods to use for employees who have differing levels of satisfaction. Discusses pros and cons of two theories on job satisfaction--Herzberg's theory and the traditional theory--suggesting strongly a need to combine both ideas. (WL)

FT-IR, FT-Raman, UV-visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol.

PubMed

Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A

2015-03-05

In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations. Copyright © 2014 Elsevier B.V. All rights reserved.

The lattice and quantized Yang–Mills theory

DOE PAGES

Creutz, Michael

2015-11-30

Quantized Yang–Mills fields lie at the heart of our understanding of the strong nuclear force. To understand the theory at low energies, we must work in the strong coupling regime. The primary technique for this is the lattice. While basically an ultraviolet regulator, the lattice avoids the use of a perturbative expansion. In this paper, I discuss the historical circumstances that drove us to this approach, which has had immense success, convincingly demonstrating quark confinement and obtaining crucial properties of the strong interactions from first principles.

The relationship between vocabulary, grammar, and false belief task performance in children with autistic spectrum disorders and children with moderate learning difficulties.

PubMed

Fisher, Naomi; Happé, Francesca; Dunn, Judy

2005-04-01

The aim of this study was to examine the relationship between language and theory of mind in children with autistic spectrum disorders (ASD) and children with moderate learning difficulties (MLD). Previous studies have found a strong association between language and theory of mind in a range of groups, but mostly have not included measures of both grammar and vocabulary; including these enables us to speculate about the causal direction of the relationship. Fifty-eight children with ASD and 118 children with MLD were given standardised assessments of vocabulary and grammar, along with standard theory of mind tasks. The relationship between language and theory of mind was more evident in children with ASD than in those with MLD, and grammar was a particularly strong predictor of theory of mind performance in children with ASD. Children with MLD performed better on false belief (FB) tasks than did children with ASD, and their performance was more predictable across the different theory of mind tasks. Language, in particular grammar, and theory of mind appear to be more strongly related in children with ASD than in those with MLD. We speculate that this relationship may be causal, with some grammatical understanding being a precursor of theory of mind. The implications of these findings are discussed in relation to possible routes for compensatory strategies for mentalising in children with ASD.

Application of the strongly coupled-mode theory to integrated optical devices

NASA Technical Reports Server (NTRS)

Chuang, Shun-Lien

1987-01-01

A theory for strongly coupled waveguides is discussed and applied to two- and three-waveguide couplers and optical wavelength filters. This theory makes use of an exact analytical relation governing the coupling coefficients and the overlap integrals. It removes almost all of the constraints imposed by a simpler and approximate coupled-mode theory by Marcatili (1986). It also satisfies the energy conservation and the reciprocity theorem self-consistently. Very good numerical results with the overlap integral as large as 49 percent are shown. The applications to electrooptical modulators, power dividers, power transfer devices, and optical filters are all presented with numerical results.

Holographic non-Fermi-liquid fixed points.

PubMed

Faulkner, Tom; Iqbal, Nabil; Liu, Hong; McGreevy, John; Vegh, David

2011-04-28

Techniques arising from string theory can be used to study assemblies of strongly interacting fermions. Via this 'holographic duality', various strongly coupled many-body systems are solved using an auxiliary theory of gravity. Simple holographic realizations of finite density exhibit single-particle spectral functions with sharp Fermi surfaces, of a form distinct from those of the Landau theory. The self-energy is given by a correlation function in an infrared (IR) fixed-point theory that is represented by a two-dimensional anti de Sitter space (AdS(2)) region in the dual gravitational description. Here, we describe in detail the gravity calculation of this IR correlation function.

Who will volunteer? Analysing individual and structural factors of volunteering in Swiss sports clubs.

PubMed

Schlesinger, Torsten; Nagel, Siegfried

2013-01-01

This article analyses the conditions influencing volunteering in sports clubs. It focuses not only on individual characteristics of volunteers but also on the corresponding structural conditions of sports clubs. It proposes a model of voluntary work in sports clubs based on economic behaviour theory. The influences of both the individual and context levels on the decision to engage in voluntary work are estimated in different multilevel models. Results of these multilevel analyses indicate that volunteering is not just an outcome of individual characteristics such as lower workloads, higher income, children belonging to the sports club, longer club memberships, or a strong commitment to the club. It is also influenced by club-specific structural conditions; volunteering is more probable in rural sports clubs whereas growth-oriented goals in clubs have a destabilising effect.

Systematic investigation of structural, electronic, optical and thermal properties of ternary MoAlB; an ab initio approach

NASA Astrophysics Data System (ADS)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-02-01

Structural, electronic, optical and thermal properties of molybdenum aluminum boride (MoAlB) have been analyzed systematically using the full potential linearized augmented plane wave method based on density functional theory at ambient condition as well as high pressure and high temperature. Density of states and band structure calculation reflect the metallic character of MoAlB. In addition to this, the electron charge density calculation reveals the strong covalent bonding, in between ‘B’ atoms as well as ‘Mo’ and ‘B’ atoms. Optical parameters exhibit anisotropic nature and MoAlB become transparent in ultraviolet region for the radiation of energy above 25 eV. The thermal properties were investigated by using the quasi-harmonic Debye model at high temperature and high pressure.

Pseudogap and electronic structure of electron-doped Sr2IrO4

NASA Astrophysics Data System (ADS)

Moutenet, Alice; Georges, Antoine; Ferrero, Michel

2018-04-01

We present a theoretical investigation of the effects of correlations on the electronic structure of the Mott insulator Sr2IrO4 upon electron doping. A rapid collapse of the Mott gap upon doping is found, and the electronic structure displays a strong momentum-space differentiation at low doping level: The Fermi surface consists of pockets centered around (π /2 ,π /2 ) , while a pseudogap opens near (π ,0 ) . Its physical origin is shown to be related to short-range spin correlations. The pseudogap closes upon increasing doping, but a differentiated regime characterized by a modulation of the spectral intensity along the Fermi surface persists to higher doping levels. These results, obtained within the cellular dynamical mean-field-theory framework, are discussed in comparison to recent photoemission experiments and an overall good agreement is found.

Structure and origin of cometary nuclei

NASA Technical Reports Server (NTRS)

Donn, B.; Rahe, J.

1981-01-01

There is strong evidence that a comet nucleus consists of a single object whose basic structure is Whipple's icy conglomerate. A number of cometary phenomena indicate that the nucleus is a low density, fragile object with a large degree of radial uniformity in structure and composition. Details of the ice-dust pattern are more uncertain. A working model is proposed which is based on theories of accumulation of larger objects from grains. This nucleus is a distorted spherical aggregate of a hierarchy of ice-dust cometesimals. These cometesimals retain some separate identity which lead to comet fragmentation when larger components break off. The outer layers of new comets were modified by cosmic ray irradiation in the Oort Cloud. The evidence for meteorite-comet association is steill controversial. Current dynamical studies do not seem to require a cometary source of meteorites.

Pseudogap temperature and effects of a harmonic trap in the BCS-BEC crossover regime of an ultracold Fermi gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tsuchiya, Shunji; Research and Education Center for Natural Sciences, Keio University, 4-1-1 Hiyoshi, Kanagawa 223-8521; CREST

2011-10-15

We theoretically investigate excitation properties in the pseudogap regime of a trapped Fermi gas. Using a combined T-matrix theory with the local density approximation, we calculate strong-coupling corrections to single-particle local density of states (LDOS), as well as the single-particle local spectral weight (LSW). Starting from the superfluid phase transition temperature T{sub c}, we clarify how the pseudogap structures in these quantities disappear with increasing the temperature. As in the case of a uniform Fermi gas, LDOS and LSW give different pseudogap temperatures T{sup *} and T{sup **} at which the pseudogap structures in these quantities completely disappear. Determining T{supmore » *} and T{sup **} over the entire BCS (Bardeen-Cooper-Schrieffer)-BEC (Bose-Einstein condensation) crossover region, we identify the pseudogap regime in the phase diagram with respect to the temperature and the interaction strength. We also show that the so-called back-bending peak recently observed in the photoemission spectra by the JILA group may be explained as an effect of pseudogap phenomenon in the trap center. Since strong pairing fluctuations, spatial inhomogeneity, and finite temperatures are important keys in considering real cold Fermi gases, our results would be useful for clarifying normal-state properties of this strongly interacting Fermi system.« less

Assessing the dependency of the fine structure constant on gravity using hot DA white dwarfs

NASA Astrophysics Data System (ADS)

Barstow, Martin

2016-10-01

Variation of fundamental constants is a common theme of many theories of quantum gravity and Grand Unification. Using spectra obtained with the Hubble Space Telescope, it has been shown by Berengut et al. (2013), and Bagdonaite et al. (2014), that it is possible to place strong constraints on gravitational variations of the fine structure constant (alpha), and the proton to electron mass ratio (mu) in white dwarf stars.As part of the UV initiative, we propose to observe four hot DA white dwarf stars using STIS with the E140H grating, totalling 12 orbits. These four stars have been chosen so as to have a wide range of masses, allowing a full exploration of the compactness parameter space (M/R). We will measure several absorption features of Fe V and Ni V, and extract any potential variation in alpha in a manner similar to Berengut et al. (2013).This proposal will be a significant advance in the effort to detect gravitational variations in alpha. A confirmed detection of alpha variation would have extensive consequences for fundamental physics, cosmology, and would also signal the breakdown of Einstein's Equivalence principle, and hence, general relativity. Furthermore, a null detection would also allow strong limits to be placed on any potential alpha variation in a strong gravitational field.

Understanding lattice thermal conductivity in thermoelectric clathrates: A density functional theory study on binary Si-based type-I clathrates

NASA Astrophysics Data System (ADS)

Euchner, Holger; Pailhès, Stéphane; Giordano, Valentina M.; de Boissieu, Marc

2018-01-01

Despite their crystalline nature, thermoelectric clathrates exhibit a strongly reduced lattice thermal conductivity. While the reason for this unexpected behavior is known to lie in the peculiarities of the complex crystal structure and the interplay of the underlying guest-host framework, their respective roles are still not fully disentangled and understood. Our ab initio study of the most simple type-I clathrate phase, the binary compound Ba8Si46 and its derivatives Ba8 -xSi46 seeks to identify these mechanisms and provides insight into their origin. Indeed, the strongly decreased lattice thermal conductivity in thermoelectric clathrates is a consequence of a reduction of the acoustic phonon bandwidth, a lowering of the acoustic phonon group velocities, and the amplification of three-phonon-scattering processes. While the complexity of the crystal structure is demonstrated not to be the leading factor, the reasons are manifold. A modified Si-Si interaction causes a first decrease of the sound velocity, whereas the presence of flat Ba modes results in an additional lowering. These modes correspond to confined Bloch states that are localized on the Ba atoms and significantly increase the scattering phase space and, together with an increased anharmonicity of the interatomic interactions, strongly affect the phonon lifetimes.

Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb2MB2 (M=Fe, Ru, Os) from first principles calculations

NASA Astrophysics Data System (ADS)

Touzani, Rachid St.; Fokwa, Boniface P. T.

2014-03-01

The Nb2FeB2 phase (U3Si2-type, space group P4/mbm, no. 127) is known for almost 50 years, but until now its magnetic properties have not been investigated. While the synthesis of Nb2OsB2 (space group P4/mnc, no. 128, a twofold superstructure of U3Si2-type) with distorted Nb-layers and Os2-dumbbells was recently achieved, "Nb2RuB2" is still not synthesized and its crystal structure is yet to be revealed. Our first principles density functional theory (DFT) calculations have confirmed not only the experimental structures of Nb2FeB2 and Nb2OsB2, but also predict "Nb2RuB2" to crystalize with the Nb2OsB2 structure type. According to chemical bonding analysis, the homoatomic B-B interactions are optimized and very strong, but relatively strong heteroatomic M-B, B-Nb and M-Nb bonds (M=Fe, Ru, Os) are also found. These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of these ternary borides. The density-of-states at the Fermi level predicts metallic behavior, as expected, from metal-rich borides. Analysis of possible magnetic structures concluded preferred antiferromagnetic ordering for Nb2FeB2, originating from ferromagnetic interactions within iron chains and antiferromagnetic exchange interactions between them.

Structural and spectroscopic features of proton hydrates in the crystalline state. Solid-state DFT study on HCl and triflic acid hydrates

NASA Astrophysics Data System (ADS)

Vener, M. V.; Chernyshov, I. Yu.; Rykounov, A. A.; Filarowski, A.

2018-01-01

Crystalline HCl and CF3SO3H hydrates serve as excellent model systems for protonated water and perfluorosulphonic acid membranes, respectively. They contain characteristic H3O+, H5О+2, H7О+3 and H3O+(H2O)3 (the Eigen cation) structures. The properties of these cations in the crystalline hydrates of strong monobasic acids are studied by solid-state density function theory (DFT). Simultaneous consideration of the HCl and CF3SO3H hydrates reveals the impact of the size of a counter ion and the crystalline environment on the structure and infrared active bands of the simplest proton hydrates. The H7O+3 structure is very sensitive to the size of the counter ion and symmetry of the local environment. This makes it virtually impossible to identify the specific features of H7O+3 in molecular crystals. The H3O+ ion can be treated as the Eigen-like cation in the crystalline state. Structural, infrared and electron-density features of H5О+2 and the Eigen cation are virtually insensitive to the size of the counter ion and the symmetry of the local crystalline environment. These cations can be considered as the simplest stable proton hydrates in the condensed phase. Finally, the influence of the Grimme correction on the structure and harmonic frequencies of the molecular crystals with short (strong) intermolecular O-H···O bonds is discussed.

Free vibration analysis of microtubules based on the molecular mechanics and continuum beam theory.

PubMed

Zhang, Jin; Wang, Chengyuan

2016-10-01

A molecular structural mechanics (MSM) method has been implemented to investigate the free vibration of microtubules (MTs). The emphasis is placed on the effects of the configuration and the imperfect boundaries of MTs. It is shown that the influence of protofilament number on the fundamental frequency is strong, while the effect of helix-start number is almost negligible. The fundamental frequency is also found to decrease as the number of the blocked filaments at boundaries decreases. Subsequently, the Euler-Bernoulli beam theory is employed to reveal the physics behind the simulation results. Fitting the Euler-Bernoulli beam into the MSM data leads to an explicit formula for the fundamental frequency of MTs with various configurations and identifies a possible correlation between the imperfect boundary conditions and the length-dependent bending stiffness of MTs reported in experiments.

Cooking strongly coupled plasmas

NASA Astrophysics Data System (ADS)

Clérouin, Jean

2015-09-01

We present the orbital-free method for dense plasmas which allows for efficient variable ionisation molecular dynamics. This approach is a literal application of density functional theory where the use of orbitals is bypassed by a semi-classical estimation of the electron kinetic energy through the Thomas-Fermi theory. Thanks to a coherent definition of ionisation, we evidence a particular regime in which the static structure no longer depends on the temperature: the Γ-plateau. With the help of the well-known Thomas-Fermi scaling laws, we derive the conditions required to obtain a plasma at a given value of the coupling parameter and deduce useful fits. Static and dynamical properties are predicted as well as a a simple equation of state valid on the Γ-plateau. We show that the one component plasma model can be helpful to describe the correlations in real systems.

Physical and Relativistic Numerical Cosmology.

PubMed

Anninos, Peter

1998-01-01

In order to account for the observable Universe, any comprehensive theory or model of cosmology must draw from many disciplines of physics, including gauge theories of strong and weak interactions, the hydrodynamics and microphysics of baryonic matter, electromagnetic fields, and spacetime curvature, for example. Although it is difficult to incorporate all these physical elements into a single complete model of our Universe, advances in computing methods and technologies have contributed significantly towards our understanding of cosmological models, the Universe, and astrophysical processes within them. A sample of numerical calculations addressing specific issues in cosmology are reviewed in this article: from the Big Bang singularity dynamics to the fundamental interactions of gravitational waves; from the quark-hadron phase transition to the large scale structure of the Universe. The emphasis, although not exclusively, is on those calculations designed to test different models of cosmology against the observed Universe.

What constitutes successful nurse leadership?: A qualitative approach utilizing Kanter's theory of organizational behavior.

PubMed

Upenieks, Valda V

2002-12-01

What constitutes successful leadership in today's healthcare environment and what are the principal components of an organization that supports the role of the nurse leader? To answer these questions, 16 nurse leaders from four acute care hospitals were interviewed for their perception of leadership traits that are effective in the inpatient hospital setting and types of organizational infrastructures that create conditions for job effectiveness. Kanter's theory of organizational behavior provided the conceptual framework for this study. Leadership effectiveness is linked to having access to opportunity, resources, information, and formal and informal power in the work setting. Nurse leaders with access to these structures are empowered and successful, which leads to enhanced worth and overall organizational achievement. Also, strong central beliefs and business astuteness are considered vital attributes in today's economically oriented environment.

Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, P; Schwegler, E; Galli, G

2008-11-14

We study the proton nuclear magnetic resonance ({sup 1}H-NMR) of a model system consisting of liquid water in infinite carbon nanotubes (CNT). Chemical shieldings are evaluated from linear response theory, where the electronic structure is derived from density functional theory (DFT) with plane-wave basis sets and periodic boundary conditions. The shieldings are sampled from trajectories generated via first-principles molecular dynamics simulations at ambient conditions, for water confined in (14,0) and (19,0) CNTs with diameters d = 11 {angstrom} and 14.9 {angstrom}, respectively. We find that confinement within the CNT leads to a large ({approx} -23 ppm) upfield shift relative tomore » bulk liquid water. This shift is a consequence of strongly anisotropic magnetic fields induced in the CNT by an applied magnetic field.« less

Probing the Hardest Branching within Jets in Heavy-Ion Collisions

NASA Astrophysics Data System (ADS)

Chien, Yang-Ting; Vitev, Ivan

2017-09-01

Heavy ion collisions present exciting opportunities to study the effects of quantum coherence in the formation of subatomic particle showers. We report on the first calculation of the momentum sharing and angular separation distributions between the leading subjets inside a reconstructed jet in such collisions. These observables are directly sensitive to the hardest branching within jets and can probe the early stage of the jet formation. We find that the leading-order medium-induced splitting functions, here obtained in the framework of soft-collinear effective theory with Glauber gluon interactions, capture the essential many-body physics, which is different from proton-proton reactions. Qualitative and in most cases quantitative agreement between theory and preliminary CMS measurements suggests that hard parton branching in strongly interacting matter can be dramatically modified. We also propose a new measurement that will illuminate its angular structure.

Probing the Hardest Branching within Jets in Heavy-Ion Collisions.

PubMed

Chien, Yang-Ting; Vitev, Ivan

2017-09-15

Heavy ion collisions present exciting opportunities to study the effects of quantum coherence in the formation of subatomic particle showers. We report on the first calculation of the momentum sharing and angular separation distributions between the leading subjets inside a reconstructed jet in such collisions. These observables are directly sensitive to the hardest branching within jets and can probe the early stage of the jet formation. We find that the leading-order medium-induced splitting functions, here obtained in the framework of soft-collinear effective theory with Glauber gluon interactions, capture the essential many-body physics, which is different from proton-proton reactions. Qualitative and in most cases quantitative agreement between theory and preliminary CMS measurements suggests that hard parton branching in strongly interacting matter can be dramatically modified. We also propose a new measurement that will illuminate its angular structure.

Numerical Simulations of Strong MHD Turbulence

NASA Astrophysics Data System (ADS)

Mason, J.; Cattaneo, F.; Boldyrev, S.

2007-11-01

Magnetohydrodynamic turbulence plays an important role in many astrophysical phenomena, including the solar wind, angular momentum transport in accretion disks and interstellar scintillation. Despite more than 40 years of investigations much within the subject remains controversial. Recently a new theory has been developed [1, 2]. It predicts a scale-dependent dynamic alignment between the velocity and magnetic fluctuations and leads to the field-perpendicular energy spectrum E(k)k-3/2. Here we discuss this new theory and present the results of a series of numerical tests. Quantities measured include the alignment angle, the spectrum and the third order structure functions for which the exact relations due to Politano & Pouquet [3] hold. [1] Boldyrev, S. (2005) Astrophys. J. 626, L37. [2] Boldyrev, S. (2006) Phys. Rev. Lett. 96, 115002. [3] Politano, H. & Pouquet, A. (1998) Geophys. Res. Lett. 25, 273.

φq-field theory for portfolio optimization: “fat tails” and nonlinear correlations

NASA Astrophysics Data System (ADS)

Sornette, D.; Simonetti, P.; Andersen, J. V.

2000-08-01

Physics and finance are both fundamentally based on the theory of random walks (and their generalizations to higher dimensions) and on the collective behavior of large numbers of correlated variables. The archetype examplifying this situation in finance is the portfolio optimization problem in which one desires to diversify on a set of possibly dependent assets to optimize the return and minimize the risks. The standard mean-variance solution introduced by Markovitz and its subsequent developments is basically a mean-field Gaussian solution. It has severe limitations for practical applications due to the strongly non-Gaussian structure of distributions and the nonlinear dependence between assets. Here, we present in details a general analytical characterization of the distribution of returns for a portfolio constituted of assets whose returns are described by an arbitrary joint multivariate distribution. In this goal, we introduce a non-linear transformation that maps the returns onto Gaussian variables whose covariance matrix provides a new measure of dependence between the non-normal returns, generalizing the covariance matrix into a nonlinear covariance matrix. This nonlinear covariance matrix is chiseled to the specific fat tail structure of the underlying marginal distributions, thus ensuring stability and good conditioning. The portfolio distribution is then obtained as the solution of a mapping to a so-called φq field theory in particle physics, of which we offer an extensive treatment using Feynman diagrammatic techniques and large deviation theory, that we illustrate in details for multivariate Weibull distributions. The interaction (non-mean field) structure in this field theory is a direct consequence of the non-Gaussian nature of the distribution of asset price returns. We find that minimizing the portfolio variance (i.e. the relatively “small” risks) may often increase the large risks, as measured by higher normalized cumulants. Extensive empirical tests are presented on the foreign exchange market that validate satisfactorily the theory. For “fat tail” distributions, we show that an adequate prediction of the risks of a portfolio relies much more on the correct description of the tail structure rather than on their correlations. For the case of asymmetric return distributions, our theory allows us to generalize the return-risk efficient frontier concept to incorporate the dimensions of large risks embedded in the tail of the asset distributions. We demonstrate that it is often possible to increase the portfolio return while decreasing the large risks as quantified by the fourth and higher-order cumulants. Exact theoretical formulas are validated by empirical tests.

Influence of molecular electronic properties on the IR spectra of dimeric hydrogen bond systems: polarized spectra of 2-hydroxybenzothiazole and 2-mercaptobenzothiazole crystals

NASA Astrophysics Data System (ADS)

Flakus, Henryk T.; Miros, Artur; Jones, Peter G.

2002-01-01

We have studied the polarized IR spectra of the hydrogen-bonded molecular crystals of 2-hydroxybenzothiazole (HBT) and 2-mercaptobenzothiazole (MBT). The crystal structure of 2-hydroxybenzothiazole was determined by X-ray diffraction. The polarized spectra of the crystals were measured, in the frequency ranges of the νN-H and νN-D bands, at room temperature, and at 77 K. In both systems an extremely strong H/D isotopic effect in the spectra was observed, involving reduction of the well-developed νN-H band fine structure to a single prominent νN-D line only. The two νN-H bands were also shown to exhibit almost identical properties, band shapes, temperature and dichroic properties included. The spectra were quantitatively reconstituted, along with the strong isotopic effect, when calculated using the 'strong-coupling' theory, assuming the centrosymmetric dimers of HBT or MBT to be the structural units responsible for the crystalline spectral properties. The similarity of the spectra of the two crystalline systems was considered to be a result of longer-distance couplings between the proton vibrations in the dimers, via the aromatic ring electrons. When investigating the 'residual' νN-H band shapes for crystals isotopically diluted by deuterium, we observed some 'self-organization' effects in the spectra, indicating the energetically favored presence of two identical hydrogen isotopes in each hydrogen bond dimer.

Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3

NASA Astrophysics Data System (ADS)

Groszewicz, Pedro B.; Gröting, Melanie; Breitzke, Hergen; Jo, Wook; Albe, Karsten; Buntkowsky, Gerd; Rödel, Jürgen

2016-08-01

Lead-based relaxor ferroelectrics are key functional materials indispensable for the production of multilayer ceramic capacitors and piezoelectric transducers. Currently there are strong efforts to develop novel environmentally benign lead-free relaxor materials. The structural origins of the relaxor state and the role of composition modifications in these lead-free materials are still not well understood. In the present contribution, the solid-solution (100-x)(Bi1/2Na1/2)TiO3-xBaTiO3 (BNT-xBT), a prototypic lead-free relaxor is studied by the combination of solid-state nuclear magnetic resonance (NMR) spectroscopy, dielectric measurements and ab-initio density functional theory (DFT). For the first time it is shown that the peculiar composition dependence of the EFG distribution width (ΔQISwidth) correlates strongly to the dispersion in dielectric permittivity, a fingerprint of the relaxor state. Significant disorder is found in the local structure of BNT-xBT, as indicated by the analysis of the electric field gradient (EFG) in 23Na 3QMAS NMR spectra. Aided by DFT calculations, this disorder is attributed to a continuous unimodal distribution of octahedral tilting. These results contrast strongly to the previously proposed coexistence of two octahedral tilt systems in BNT-xBT. Based on these results, we propose that considerable octahedral tilt disorder may be a general feature of these oxides and essential for their relaxor properties.

Observations of strong ion-ion correlations in dense plasmas

DOE PAGES

Ma, T.; Fletcher, L.; Pak, A.; ...

2014-04-24

Using simultaneous spectrally, angularly, and temporally resolved x-ray scattering, we measure the pronounced ion-ion correlation peak in a strongly coupled plasma. Laser-driven shock-compressed aluminum at ~3× solid density is probed with high-energy photons at 17.9 keV created by molybdenum He-α emission in a laser-driven plasma source. The measured elastic scattering feature shows a well-pronounced correlation peak at a wave vector of k=4Å –1. The magnitude of this correlation peak cannot be described by standard plasma theories employing a linear screened Coulomb potential. Advanced models, including a strong short-range repulsion due to the inner structure of the aluminum ions are howevermore » in good agreement with the scattering data. These studies have demonstrated a new highly accurate diagnostic technique to directly measure the state of compression and the ion-ion correlations. Furthermore, we have since applied this new method in single-shot wave-number resolved S(k) measurements to characterize the physical properties of dense plasmas.« less

Submesoscale Rossby waves on the Antarctic circumpolar current.

PubMed

Taylor, John R; Bachman, Scott; Stamper, Megan; Hosegood, Phil; Adams, Katherine; Sallee, Jean-Baptiste; Torres, Ricardo

2018-03-01

The eastward-flowing Antarctic circumpolar current (ACC) plays a central role in the global ocean overturning circulation and facilitates the exchange of water between the ocean surface and interior. Submesoscale eddies and fronts with scales between 1 and 10 km are regularly observed in the upper ocean and are associated with strong vertical circulations and enhanced stratification. Despite their importance in other locations, comparatively little is known about submesoscales in the Southern Ocean. We present results from new observations, models, and theories showing that submesoscales are qualitatively changed by the strong jet associated with the ACC in the Scotia Sea, east of Drake Passage. Growing submesoscale disturbances develop along a dense filament and are transformed into submesoscale Rossby waves, which propagate upstream relative to the eastward jet. Unlike their counterparts in slower currents, the submesoscale Rossby waves do not destroy the underlying frontal structure. The development of submesoscale instabilities leads to strong net subduction of water associated with a dense outcropping filament, and later, the submesoscale Rossby waves are associated with intense vertical circulations.

Theoretical development and first-principles analysis of strongly correlated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Chen

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated anmore » alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.« less

Development of a culturally appropriate, home-based nutrition and physical activity curriculum for Wisconsin American Indian families.

PubMed

LaRowe, Tara L; Wubben, Deborah P; Cronin, Kate A; Vannatter, SuAnne M; Adams, Alexandra K

2007-10-01

We designed an obesity prevention intervention for American Indian families called Healthy Children, Strong Families using a participatory approach involving three Wisconsin tribes. Healthy Children, Strong Families promotes healthy eating and physical activity for preschool children and their caregivers while respecting each community's cultural and structural framework. Academic researchers, tribal wellness staff, and American Indian community mentors participated in development of the Healthy Children, Strong Families educational curriculum. The curriculum is based on social cognitive and family systems theories as well as on community eating and activity patterns with adaptation to American Indian cultural values. The curricular materials, which were delivered through a home-based mentoring model, have been successfully received and are being modified so that they can be tailored to individual family needs. The curriculum can serve as a nutrition and physical activity model for health educators that can be adapted for other American Indian preschool children and their families or as a model for development of a culturally specific curriculum.

Two-Dimensional Multiferroics in Monolayer Group IV Monochalcogenides

NASA Astrophysics Data System (ADS)

Wang, Hua; Qian, Xiaofeng

Low-dimensional multiferroics with strongly coupled ferroic orders are highly valuable for miniaturized transducers, actuators, sensors, photovoltaics, and nonvolatile memories. However, they are very scarce owing to the stringent symmetry and chemistry requirements for practical applications at room temperature. Using first-principles theory, we predict that two-dimensional monolayer Group IV monochalcogenides including GeS, GeSe, SnS, and SnSe are a class of 2D semiconducting multiferroics with giant strongly coupled in-plane spontaneous ferroelectric polarization and spontaneous ferroelastic lattice strain. In addition, they are thermodynamically stable at room temperature, and possess strong anisotropic and excitonic in-plane photoabsorption with visible-spectrum excitonic gaps and large exciton binding energies. The interplay of low domain wall energy, small migration barrier, coupled ferroelastic-ferroelectric order, and anisotropic electronic structures suggest their great potential for tunable multiferroic functional devices by manipulating external electrical, mechanical, and optical field to control the internal responses. We acknowledge the start-up funds from Texas A&M University.

Perceptual Sensitivity and Response to Strong Stimuli Are Related

PubMed Central

Bolders, Anna C.; Tops, Mattie; Band, Guido P. H.; Stallen, Pieter Jan M.

2017-01-01

To shed new light on the long-standing debate about the (in)dependence of sensitivity to weak stimuli and overreactivity to strong stimuli, we examined the relation between these tendencies within the neurobehavioral framework of the Predictive and Reactive Control Systems (PARCS) theory (Tops et al., 2010, 2014). Whereas previous studies only considered overreactivity in terms of the individual tendency to experience unpleasant affect (punishment reactivity) resulting from strong sensory stimulation, we also took the individual tendency to experience pleasant affect (reward reactivity) resulting from strong sensory stimulation into account. According to PARCS theory, these temperamental tendencies overlap in terms of high reactivity toward stimulation, but oppose each other in terms of the response orientation (approach or avoid). PARCS theory predicts that both types of reactivity to strong stimuli relate to sensitivity to weak stimuli, but that these relationships are suppressed due to the opposing relationship between reward and punishment reactivity. We measured punishment and reward reactivity to strong stimuli and sensitivity to weak stimuli using scales from the Adult Temperament Questionnaire (Evans and Rothbart, 2007). Sensitivity was also measured more objectively using the masked auditory threshold. We found that sensitivity to weak stimuli (both self-reported and objectively assessed) was positively associated with self-reported punishment and reward reactivity to strong stimuli, but only when these reactivity measures were controlled for each other, implicating a mutual suppression effect. These results are in line with PARCS theory and suggest that sensitivity to weak stimuli and overreactivity are dependent, but this dependency is likely to be obscured if punishment and reward reactivity are not both taken into account. PMID:29018377

Theory of nonlinear elasticity, stress-induced relaxation, and dynamic yielding in dense fluids of hard nonspherical colloids

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth S.

2012-04-01

We generalize the microscopic naïve mode coupling and nonlinear Langevin equation theories of the coupled translation-rotation dynamics of dense suspensions of uniaxial colloids to treat the effect of applied stress on shear elasticity, cooperative cage escape, structural relaxation, and dynamic and static yielding. The key concept is a stress-dependent dynamic free energy surface that quantifies the center-of-mass force and torque on a moving colloid. The consequences of variable particle aspect ratio and volume fraction, and the role of plastic versus double glasses, are established in the context of dense, glass-forming suspensions of hard-core dicolloids. For low aspect ratios, the theory provides a microscopic basis for the recently observed phenomenon of double yielding as a consequence of stress-driven sequential unlocking of caging constraints via reduction of the distinct entropic barriers associated with the rotational and translational degrees of freedom. The existence, and breadth in volume fraction, of the double yielding phenomena is predicted to generally depend on both the degree of particle anisotropy and experimental probing frequency, and as a consequence typically occurs only over a window of (high) volume fractions where there is strong decoupling of rotational and translational activated relaxation. At high enough concentrations, a return to single yielding is predicted. For large aspect ratio dicolloids, rotation and translation are always strongly coupled in the activated barrier hopping event, and hence for all stresses only a single yielding process is predicted.

Deterministic assembly of land snail communities according to species size and diet.

PubMed

Schamp, Brandon; Horsák, Michal; Hájek, Michal

2010-07-01

1. We investigated whether coexisting snail species in 145 treeless fen communities in the Western Carpathian Mountains differed more in size and diet than would be expected by chance, as predicted for traits commonly associated with competition and differential resource acquisition under limiting similarity theory. 2. Contrary to expectations, coexisting snail species were no more different in body size than expected by chance under a null model. However, variation in body size played a significant role in structuring snail communities: coexisting snail species were significantly more similar with respect to body size. 3. We developed two new test statistics to expand our investigation of limiting similarity to include diet, a nominal trait. We tested whether communities of snails were characterized by a greater richness of diet, and whether different diets were represented more or less evenly within communities. Communities of snails were significantly less evenly distributed than expected by chance, with detritivores being over-represented relative to predatory strategies. 4. We also examined the effect of water pH and conductivity, herbaceous cover, and bryophyte and vascular plant richness, on these trends by examining how the effect size of our tests varied across these gradients. Convergence in species size increased with increasing habitat pH. Specifically, smaller snail species were over-represented in fen communities in general, and this effect was accentuated in increasingly calcareous fens. 5. Theory predicts that traits related strongly to environmental conditions are more likely to be convergent. Our findings support this suggestion, as small snail species have an advantage in tolerating freezing conditions over winter when refuges are limited. 6. These results add to the growing body of literature demonstrating that variation in body size and diet play a strong role in structuring communities, although frequently in ways not predicted by limiting similarity theory. Finally, our results increase our understanding of how species are assembled non-randomly into communities with respect to important traits.

Low-momentum dynamic structure factor of a strongly interacting Fermi gas at finite temperature: A two-fluid hydrodynamic description

NASA Astrophysics Data System (ADS)

Hu, Hui; Zou, Peng; Liu, Xia-Ji

2018-02-01

We provide a description of the dynamic structure factor of a homogeneous unitary Fermi gas at low momentum and low frequency, based on the dissipative two-fluid hydrodynamic theory. The viscous relaxation time is estimated and is used to determine the regime where the hydrodynamic theory is applicable and to understand the nature of sound waves in the density response near the superfluid phase transition. By collecting the best knowledge on the shear viscosity and thermal conductivity known so far, we calculate the various diffusion coefficients and obtain the damping width of the (first and second) sounds. We find that the damping width of the first sound is greatly enhanced across the superfluid transition and very close to the transition the second sound might be resolved in the density response for the transferred momentum up to half of Fermi momentum. Our work is motivated by the recent measurement of the local dynamic structure factor at low momentum at Swinburne University of Technology and the ongoing experiment on sound attenuation of a homogeneous unitary Fermi gas at Massachusetts Institute of Technology. We discuss how the measurement of the velocity and damping width of the sound modes in low-momentum dynamic structure factor may lead to an improved determination of the universal superfluid density, shear viscosity, and thermal conductivity of a unitary Fermi gas.

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters

NASA Astrophysics Data System (ADS)

Luque-Ceballos, Jonathan C.; Posada-Borbón, Alvaro; Herrera-Urbina, Ronaldo; Aceves, R.; Juárez-Sánchez, J. Octavio; Posada-Amarillas, Alvaro

2018-03-01

Spectroscopic properties of gas-phase copper sulfide clusters (CuS)n (n = 2-6) are calculated using Density Functional Theory (DFT) and time-dependent (TD) DFT approaches. The energy landscape of the potential energy surface is explored through a basin-hopping DFT methodology. Ground-state and low-lying isomer structures are obtained. The global search was performed at the B3PW91/SDD level of theory. Normal modes are calculated to validate the existence of optimal cluster structures. Energetic properties are obtained for the ground-state and isomer clusters and their relative energies are evaluated for probing isomerization. This is a few tenths of an eV, except for (CuS)2 cluster, which presents energy differences of ∼1 eV. Notable differences in the infrared spectra exist between the ground-state and first isomer structures, even for the (CuS)5 cluster, which has in both configurations a core copper pyramid. TDDFT provides the simulated absorption spectrum, presenting a theoretical description of optical absorption bands in terms of electronic excitations in the UV and visible regions. Results exhibit a significant dependence of the calculated UV/vis spectra on clusters size and shape regarding the ground state structures. Optical absorption is strong in the UV region, and weak or forbidden in the visible region of the spectrum.

Ionization-potential depression and dynamical structure factor in dense plasmas

NASA Astrophysics Data System (ADS)

Lin, Chengliang; Röpke, Gerd; Kraeft, Wolf-Dietrich; Reinholz, Heidi

2017-07-01

The properties of a bound electron system immersed in a plasma environment are strongly modified by the surrounding plasma. The modification of an essential quantity, the ionization energy, is described by the electronic and ionic self-energies, including dynamical screening within the framework of the quantum statistical theory. Introducing the ionic dynamical structure factor as the indicator for the ionic microfield, we demonstrate that ionic correlations and fluctuations play a critical role in determining the ionization potential depression. This is, in particular, true for mixtures of different ions with large mass and charge asymmetry. The ionization potential depression is calculated for dense aluminum plasmas as well as for a CH plasma and compared to the experimental data and more phenomenological approaches used so far.

Metal-coated magnetic nanoparticles in an optically active medium: A nonreciprocal metamaterial

NASA Astrophysics Data System (ADS)

Christofi, Aristi; Stefanou, Nikolaos

2018-03-01

We report on the optical response of a nonreciprocal bianisotropic metamaterial, consisting of spherical, metal-coated magnetic nanoparticles embedded in an optically active medium, thus combining gyrotropy, plasmonic resonances, and chirality in a versatile design. The corresponding effective medium is deduced by an appropriate two-step generalized Maxwell-Garnett homogenization scheme. The associated photonic band structure and transmission spectra are obtained through a six-vector formulation of Maxwell equations, which provides an efficient framework for general bianisotropic structures going beyond existing approaches that involve cumbersome nonlinear eigenvalue problems. Our results, analyzed and discussed in the light of group theory, provide evidence that the proposed metamaterial exhibits some remarkable frequency-tunable properties, such as strong, plasmon-enhanced nonreciprocal polarization azimuth rotation and magnetochiral dichroism.

FAST TRACK COMMUNICATION: Electronic structure of a graphene/hexagonal-BN heterostructure grown on Ru(0001) by chemical vapor deposition and atomic layer deposition: extrinsically doped graphene

NASA Astrophysics Data System (ADS)

Bjelkevig, Cameron; Mi, Zhou; Xiao, Jie; Dowben, P. A.; Wang, Lu; Mei, Wai-Ning; Kelber, Jeffry A.

2010-08-01

A significant BN-to-graphene charge donation is evident in the electronic structure of a graphene/h-BN(0001) heterojunction grown by chemical vapor deposition and atomic layer deposition directly on Ru(0001), consistent with density functional theory. This filling of the lowest unoccupied state near the Brillouin zone center has been characterized by combined photoemission/k vector resolved inverse photoemission spectroscopies, and Raman and scanning tunneling microscopy/spectroscopy. The unoccupied σ*(Γ1 +) band dispersion yields an effective mass of 0.05 me for graphene in the graphene/h-BN(0001) heterostructure, in spite of strong perturbations to the graphene conduction band edge placement.

QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl.

PubMed

Eddy, Nnabuk O; Ita, Benedict I

2011-02-01

Experimental aspects of the inhibition of the corrosion of mild steel in HCl solutions by some carbozones were studied using gravimetric, thermometric and gasometric methods, while a theoretical study was carried out using density functional theory, a quantitative structure-activity relation, and quantum chemical principles. The results obtained indicated that the studied carbozones are good adsorption inhibitors for the corrosion of mild steel in HCl. The inhibition efficiencies of the studied carbozones were found to increase with increasing concentration of the respective inhibitor. A strong correlation was found between the average inhibition efficiency and some quantum chemical parameters, and also between the experimental and theoretical inhibition efficiencies (obtained from the quantitative structure-activity relation).

Social Cognitive Theory and Physical Activity Among Korean Male High-School Students.

PubMed

Lee, Chung Gun; Park, Seiyeong; Lee, Seung Hwan; Kim, Hyunwoo; Park, Ji-Won

2018-02-01

The most critical step in developing and implementing effective physical activity interventions is to understand the determinants and correlates of physical activity, and it is strongly suggested that such effort should be based on theories. The purpose of this study is to test the direct, indirect, and total effect of social cognitive theory constructs on physical activity among Korean male high-school students. Three-hundred and forty-one 10th-grade male students were recruited from a private single-sex high school located in Seoul, South Korea. Structural equation modeling was used to test the expected relationships among the latent variables. The proposed model accounted for 42% of the variance in physical activity. Self-efficacy had the strongest total effect on physical activity. Self-efficacy for being physically active was positively associated with physical activity ( p < .01). Self-efficacy also had positive indirect effects on physical activity through perceived benefits ( p < .05) and goal setting ( p < .01). The results of this study indicated that the social cognitive theory is a useful framework to understand physical activity among Korean male adolescents. Physical activity interventions targeting Korean male high-school students should focus on the major sources of efficacy.

Flexible goal attribution in early mindreading.

PubMed

Michael, John; Christensen, Wayne

2016-03-01

The 2-systems theory developed by Apperly and Butterfill (2009; Butterfill & Apperly, 2013) is an influential approach to explaining the success of infants and young children on implicit false-belief tasks. There is extensive empirical and theoretical work examining many aspects of this theory, but little attention has been paid to the way in which it characterizes goal attribution. We argue here that this aspect of the theory is inadequate. Butterfill and Apperly's characterization of goal attribution is designed to show how goals could be ascribed by infants without representing them as related to other psychological states, and the minimal mindreading system is supposed to operate without employing flexible semantic-executive cognitive processes. But research on infant goal attribution reveals that infants exhibit a high degree of situational awareness that is strongly suggestive of flexible semantic-executive cognitive processing, and infants appear moreover to be sensitive to interrelations between goals, preferences, and beliefs. Further, close attention to the structure of implicit mindreading tasks--for which the theory was specifically designed--indicates that flexible goal attribution is required to succeed. We conclude by suggesting 2 approaches to resolving these problems. (c) 2016 APA, all rights reserved).

A new probability distribution model of turbulent irradiance based on Born perturbation theory

NASA Astrophysics Data System (ADS)

Wang, Hongxing; Liu, Min; Hu, Hao; Wang, Qian; Liu, Xiguo

2010-10-01

The subject of the PDF (Probability Density Function) of the irradiance fluctuations in a turbulent atmosphere is still unsettled. Theory reliably describes the behavior in the weak turbulence regime, but theoretical description in the strong and whole turbulence regimes are still controversial. Based on Born perturbation theory, the physical manifestations and correlations of three typical PDF models (Rice-Nakagami, exponential-Bessel and negative-exponential distribution) were theoretically analyzed. It is shown that these models can be derived by separately making circular-Gaussian, strong-turbulence and strong-turbulence-circular-Gaussian approximations in Born perturbation theory, which denies the viewpoint that the Rice-Nakagami model is only applicable in the extremely weak turbulence regime and provides theoretical arguments for choosing rational models in practical applications. In addition, a common shortcoming of the three models is that they are all approximations. A new model, called the Maclaurin-spread distribution, is proposed without any approximation except for assuming the correlation coefficient to be zero. So, it is considered that the new model can exactly reflect the Born perturbation theory. Simulated results prove the accuracy of this new model.

Scalable Methods for Electronic Excitations and Optical Responses of Nanostructures: Mathematics to Algorithms to Observables

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carter, Emily A

2013-02-02

Kohn-Sham density functional theory (DFT) is a powerful, well-established tool for the study of condensed phase electronic structure. However, there are still a number of situations where its applicability is limited. The basic theme of our research is the development of first principles electronic structure approaches for condensed matter that goes beyond what can currently be done with standard implementations ofKohn-Sham DFT. Our efforts to this end have focused on two classes or' methods. The first addresses the well-lmown inability of DFT to handle strong, many-body electron correlation effects. Our approach is a DFT -based embedding theory, to treat localizedmore » features (e.g. impurity, adsorbate, vacancy, etc.) embedded in a periodic, metallic crystal. A description for the embedded region is provided by explicitly correlated, ab initio wave function methods. DFT, as a fo1n1ally ground state theory, does not give a good description of excited states; an additional feature of our approach is the ability to obtain excitations localized in this region. We apply our method to a first-principles study of the adsorption of a single magnetic Co ada tom on non-magnetic Cu( 111 ), a known Kondo system whose behavior is governed by strong electron correlation. The second class of methods that we are developing is an orbital-free density functional theory (OFDFT), which addresses the speed limitations ofKohn-Sham DFT. OFDFT is a powerful, O(N) scaling method for electronic structure calculations. Unlike Kohn-Sham DFT, OFDFT goes back to the original Hohenberg-Kohn idea of directly optimizing an energy functional which is an explicit functional of the density, without invoking an orbital description. This eliminates the need to manipulate orbitals, which leads to O(N{sup 3}) scaling in the Kahn-Sham approach. The speed of OFDFT allows direct electronic structure calculations on large systems on the order of thousands to tens of thousands of atoms, an expensive feat within Kohn-Sham. Due to our incomplete knowledge of the exact, universal energy density functional, this speedup comes at the cost of some accuracy with respect to Kohn-Sham methods. However, OFDFT has been shown to be remarkably accurate with respect to Kohn-Sham when used in the study of nearly-free-electron-like metals, e.g., AI, for which good density functionals have been derived. Examples of past applications of OFDFT include the prediction of properties of bulk crystals, surfaces, vacancies, vacancy clusters, nanoclusters, and dislocations, as well as OFDFT -based multiscale simulations of nanoindentation in AI and Al-Mg alloys.« less

The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

2018-04-01

The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

Factors Influencing the Selection of the Systems Integration Organizational Model Type for Planning and Implementing Government High-Technology Programs

NASA Technical Reports Server (NTRS)

Thomas, Leann; Utley, Dawn

2006-01-01

While there has been extensive research in defining project organizational structures for traditional projects, little research exists to support high technology government project s organizational structure definition. High-Technology Government projects differ from traditional projects in that they are non-profit, span across Government-Industry organizations, typically require significant integration effort, and are strongly susceptible to a volatile external environment. Systems Integration implementation has been identified as a major contributor to both project success and failure. The literature research bridges program management organizational planning, systems integration, organizational theory, and independent project reports, in order to assess Systems Integration (SI) organizational structure selection for improving the high-technology government project s probability of success. This paper will describe the methodology used to 1) Identify and assess SI organizational structures and their success rate, and 2) Identify key factors to be used in the selection of these SI organizational structures during the acquisition strategy process.

Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

NASA Astrophysics Data System (ADS)

Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

2018-03-01

We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

Surface-enhanced Raman spectroscopy of hexabenzobenzene, C24H12, an analogue of a graphene nanostructure

NASA Astrophysics Data System (ADS)

Owens, Frank J.

2018-05-01

While large scale fabrication of graphene nanoribbons remains a challenge, there exist materials which can be fabricated in quantities such as hexabenzobenzene,HBZB, (C24H12) and which have a two-dimensional (2D) carbon structure similar to graphene nanostructures. Using a 632 nm laser, no Raman spectra could be obtained from the solid material because of a strong luminescence produced by the laser. However, surface-enhanced Raman spectroscopy enabled the measurement of some of the Raman active modes. The G and D modes, which are characteristic fingerprints of a 2D graphene structure, were observed at 1331 and 1600 cm-1, respectively. Density functional theory at the B3LYP/6-31G* level was used to calculate the minimum energy structure and the Raman active vibrational frequencies of HBZB. The calculated minimum energy structure was 2D having D6h symmetry in agreement with the experimental structure in the liquid phase. The calculated frequencies were in good agreement with the measured values.

Shock wave structure in rarefied polyatomic gases with large relaxation time for the dynamic pressure

NASA Astrophysics Data System (ADS)

Taniguchi, Shigeru; Arima, Takashi; Ruggeri, Tommaso; Sugiyama, Masaru

2018-05-01

The shock wave structure in rarefied polyatomic gases is analyzed based on extended thermodynamics (ET). In particular, the case with large relaxation time for the dynamic pressure, which corresponds to large bulk viscosity, is considered by adopting the simplest version of extended thermodynamics with only 6 independent fields (ET6); the mass density, the velocity, the temperature and the dynamic pressure. Recently, the validity of the theoretical predictions by ET was confirmed by the numerical analysis based on the kinetic theory in [S Kosuge and K Aoki: Phys. Rev. Fluids, Vol. 3, 023401 (2018)]. It was shown that numerical results using the polyatomic version of ellipsoidal statistical model agree with the theoretical predictions by ET for small or moderately large Mach numbers. In the present paper, first, we compare the theoretical predictions by ET6 with the ones by kinetic theory for large Mach number under the same assumptions, that is, the gas is polytropic and the bulk viscosity is proportional to the temperature. Second, the shock wave structure for large Mach number in a non-polytropic gas is analyzed with the particular interest in the effect of the temperature dependence of specific heat and the bulk viscosity on the shock wave structure. Through the analysis of the case of a rarefied carbon dioxide (CO2) gas, it is shown that these temperature dependences play important roles in the precise analysis of the structure for strong shock waves.

Experimental demonstration of the importance of competition under disturbance.

PubMed

Violle, Cyrille; Pu, Zhichao; Jiang, Lin

2010-07-20

Ecologists have long recognized the roles of competition and disturbance in shaping ecological communities, and the combinatorial effects of these two factors have been the subject of substantial ecological research. Nevertheless, it is still unclear whether competition remains as an important structuring force in habitats strongly influenced by disturbance. The conventional belief remains that the importance of competition decreases with increasing disturbance, but limited theory suggests otherwise. Using protist communities established in laboratory microcosms, we demonstrate that disturbance does not diminish the importance of competition. Interspecific competition significantly increased rates of species extinction over a broad disturbance gradient, and increasing disturbance intensities increased, rather than decreased, the tempo of competitive exclusion. This community-level pattern is linked to the species-level pattern that interspecific competition led to most frequent extinctions of each species at the highest level of disturbance that the species can tolerate. Consequently, despite a strong tradeoff between competitive ability and disturbance tolerance across the competing species, species diversity generally declined with disturbance. The consistent structuring role of competition throughout the disturbance gradient underscores the need to understand competitive interactions and their consequences even in highly disturbed habitats.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bak, J. H.; Le, V. D.; Kang, J.

2012-04-05

Open-site paddle wheels, comprised of two transition metals bridged with four carboxylate ions, have been widely used for constructing metal-organic frameworks with large surface area and high binding energy sites. Using first-principles density functional theory calculations, we have investigated atomic and electronic structures of various 3d transition metal paddle wheels before and after metal exposure and their hydrogen adsorption properties at open metal sites. Notably, the hydrogen adsorption is impeded by covalent metal-metal bonds in early transition metal paddle wheels from Sc to Cr and by the strong ferromagnetic coupling of diatomic Mn and Fe in the paddle wheel configurations.more » A significantly enhanced H{sub 2} adsorption is predicted in the nonmagnetic Co{sub 2} and Zn{sub 2} paddle wheel with the binding energy of {approx}0.2 eV per H{sub 2}. We also propose the use of two-dimensional Co{sub 2} and Zn{sub 2} paddle wheel frameworks that could have strongly adsorbed dihydrogen up to 1.35 wt % for noncryogenic hydrogen storage applications.« less

QCD and strongly coupled gauge theories: challenges and perspectives.

PubMed

Brambilla, N; Eidelman, S; Foka, P; Gardner, S; Kronfeld, A S; Alford, M G; Alkofer, R; Butenschoen, M; Cohen, T D; Erdmenger, J; Fabbietti, L; Faber, M; Goity, J L; Ketzer, B; Lin, H W; Llanes-Estrada, F J; Meyer, H B; Pakhlov, P; Pallante, E; Polikarpov, M I; Sazdjian, H; Schmitt, A; Snow, W M; Vairo, A; Vogt, R; Vuorinen, A; Wittig, H; Arnold, P; Christakoglou, P; Di Nezza, P; Fodor, Z; Garcia I Tormo, X; Höllwieser, R; Janik, M A; Kalweit, A; Keane, D; Kiritsis, E; Mischke, A; Mizuk, R; Odyniec, G; Papadodimas, K; Pich, A; Pittau, R; Qiu, J-W; Ricciardi, G; Salgado, C A; Schwenzer, K; Stefanis, N G; von Hippel, G M; Zakharov, V I

We highlight the progress, current status, and open challenges of QCD-driven physics, in theory and in experiment. We discuss how the strong interaction is intimately connected to a broad sweep of physical problems, in settings ranging from astrophysics and cosmology to strongly coupled, complex systems in particle and condensed-matter physics, as well as to searches for physics beyond the Standard Model. We also discuss how success in describing the strong interaction impacts other fields, and, in turn, how such subjects can impact studies of the strong interaction. In the course of the work we offer a perspective on the many research streams which flow into and out of QCD, as well as a vision for future developments.

The QCD mass gap and quark deconfinement scales as mass bounds in strong gravity

NASA Astrophysics Data System (ADS)

Burikham, Piyabut; Harko, Tiberiu; Lake, Matthew J.

2017-11-01

Though not a part of mainstream physics, Salam's theory of strong gravity remains a viable effective model for the description of strong interactions in the gauge singlet sector of QCD, capable of producing particle confinement and asymptotic freedom, but not of reproducing interactions involving SU(3) color charge. It may therefore be used to explore the stability and confinement of gauge singlet hadrons, though not to describe scattering processes that require color interactions. It is a two-tensor theory of both strong interactions and gravity, in which the strong tensor field is governed by equations formally identical to the Einstein equations, apart from the coupling parameter, which is of order 1 {GeV}^{-1}. We revisit the strong gravity theory and investigate the strong gravity field equations in the presence of a mixing term which induces an effective strong cosmological constant, Λ f. This introduces a strong de Sitter radius for strongly interacting fermions, producing a confining bubble, which allows us to identify Λ f with the `bag constant' of the MIT bag model, B ˜eq 2 × 10^{14} {g} {cm}^{-3}. Assuming a static, spherically symmetric geometry, we derive the strong gravity TOV equation, which describes the equilibrium properties of compact hadronic objects. From this, we determine the generalized Buchdahl inequalities for a strong gravity `particle', giving rise to upper and lower bounds on the mass/radius ratio of stable, compact, strongly interacting objects. We show, explicitly, that the existence of the lower mass bound is induced by the presence of Λ _f, producing a mass gap, and that the upper bound corresponds to a deconfinement phase transition. The physical implications of our results for holographic duality in the context of the AdS/QCD and dS/QCD correspondences are also discussed.

Semilocal density functional obeying a strongly tightened bound for exchange

PubMed Central

Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn

2015-01-01

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb–Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic “meta-GGA made very simple” (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew–Burke–Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules. PMID:25561554

Semilocal density functional obeying a strongly tightened bound for exchange.

PubMed

Sun, Jianwei; Perdew, John P; Ruzsinszky, Adrienn

2015-01-20

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the first constraint-based density functional. The Lieb-Oxford lower bound on the exchange-correlation energy for any density is another constraint that plays an important role in the development of generalized gradient approximations (GGAs) and meta-GGAs. Recently, a strongly and optimally tightened lower bound on the exchange energy was proved for one- and two-electron densities, and conjectured for all densities. In this article, we present a realistic "meta-GGA made very simple" (MGGA-MVS) for exchange that respects this optimal bound, which no previous beyond-LSDA approximation satisfies. This constraint might have been expected to worsen predicted thermochemical properties, but in fact they are improved over those of the Perdew-Burke-Ernzerhof GGA, which has nearly the same correlation part. MVS exchange is however radically different from that of other GGAs and meta-GGAs. Its exchange enhancement factor has a very strong dependence upon the orbital kinetic energy density, which permits accurate energies even with the drastically tightened bound. When this nonempirical MVS meta-GGA is hybridized with 25% of exact exchange, the resulting global hybrid gives excellent predictions for atomization energies, reaction barriers, and weak interactions of molecules.