WorldWideScience

Sample records for hybrid non-local density

  1. A hybrid local/non-local framework for the simulation of damage and fracture

    KAUST Repository

    Azdoud, Yan

    2014-01-01

    Recent advances in non-local continuum models, notably peridynamics, have spurred a paradigm shift in solid mechanics simulation by allowing accurate mathematical representation of singularities and discontinuities. This doctoral work attempts to extend the use of this theory to a community more familiar with local continuum models. In this communication, a coupling strategy - the morphing method -, which bridges local and non-local models, is presented. This thesis employs the morphing method to ease use of the non-local model to represent problems with failure-induced discontinuities. First, we give a quick review of strategies for the simulation of discrete degradation, and suggest a hybrid local/non-local alternative. Second, we present the technical concepts involved in the morphing method and evaluate the quality of the coupling. Third, we develop a numerical tool for the simulation of the hybrid model for fracture and damage and demonstrate its capabilities on numerical model examples

  2. Definition of current density in the presence of a non-local potential.

    Science.gov (United States)

    Li, Changsheng; Wan, Langhui; Wei, Yadong; Wang, Jian

    2008-04-16

    In the presence of a non-local potential arising from electron-electron interaction, the conventional definition of current density J(c) = (e/2m)([(p-eA)ψ](*)ψ-ψ(*)[(p-eA)ψ]) cannot satisfy the condition of current conservation, i.e., [Formula: see text] in the steady state. In order to solve this problem, we give a new definition of current density including the contribution due to the non-local potential. We show that the current calculated based on the new definition of current density conserves the current and is the same as that obtained from the Landauer-Büttiker formula. Examples are given to demonstrate our results.

  3. Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene

    Institute of Scientific and Technical Information of China (English)

    ZHENG Guang; Clark S. J.; Brand S.; Abram R. A.

    2007-01-01

    A fully non-local exchange-correlation formalism within the framework of density functional theory, known as the weighted density approximation (WDA), has been applied to the conjugated polymer poly-para-phenylene vinylene (PPV) and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or at 1east semiquantitatively in agreement with the experimental data.

  4. A convergent scheme for a non-local coupled system modelling dislocations densities dynamics

    Science.gov (United States)

    Hajj, A. El; Forcadel, N.

    2008-06-01

    In this paper, we study a non-local coupled system that arises in the theory of dislocations densities dynamics. Within the framework of viscosity solutions, we prove a long time existence and uniqueness result for the solution of this model. We also propose a convergent numerical scheme and we prove a Crandall-Lions type error estimate between the continuous solution and the numerical one. As far as we know, this is the first error estimate of Crandall-Lions type for Hamilton-Jacobi systems. We also provide some numerical simulations.

  5. Medical image denoising via optimal implementation of non-local means on hybrid parallel architecture.

    Science.gov (United States)

    Nguyen, Tuan-Anh; Nakib, Amir; Nguyen, Huy-Nam

    2016-06-01

    The Non-local means denoising filter has been established as gold standard for image denoising problem in general and particularly in medical imaging due to its efficiency. However, its computation time limited its applications in real world application, especially in medical imaging. In this paper, a distributed version on parallel hybrid architecture is proposed to solve the computation time problem and a new method to compute the filters' coefficients is also proposed, where we focused on the implementation and the enhancement of filters' parameters via taking the neighborhood of the current voxel more accurately into account. In terms of implementation, our key contribution consists in reducing the number of shared memory accesses. The different tests of the proposed method were performed on the brain-web database for different levels of noise. Performances and the sensitivity were quantified in terms of speedup, peak signal to noise ratio, execution time, the number of floating point operations. The obtained results demonstrate the efficiency of the proposed method. Moreover, the implementation is compared to that of other techniques, recently published in the literature.

  6. Temporal Non-locality

    Science.gov (United States)

    Filk, Thomas

    2013-04-01

    In this article I investigate several possibilities to define the concept of "temporal non-locality" within the standard framework of quantum theory. In particular, I analyze the notions of "temporally non-local states", "temporally non-local events" and "temporally non-local observables". The idea of temporally non-local events is already inherent in the standard formalism of quantum mechanics, and Basil Hiley recently defined an operator in order to measure the degree of such a temporal non-locality. The concept of temporally non-local states enters as soon as "clock-representing states" are introduced in the context of special and general relativity. It is discussed in which way temporally non-local measurements may find an interesting application for experiments which test temporal versions of Bell inequalities.

  7. A multiconfigurational hybrid density-functional theory

    CERN Document Server

    Sharkas, Kamal; Jensen, Hans Jørgen Aa; Toulouse, Julien; 10.1063/1.4733672

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding a fraction \\lambda of exact static correlation in addition to the fraction \\lambda of exact exchange. Test calculations on the cycloaddition reactions of ozone with ethylene or acetylene and the dissociation of diatomic molecules with the Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) density functionals show that a good value of \\lambda is 0.25, as in the usual hybrid approximations. The results suggest that the proposed multiconfigurational hybrid approximations can improve over usual density-functional calculations for situations with strong static correlation effects.

  8. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  9. A multiconfigurational hybrid density-functional theory

    DEFF Research Database (Denmark)

    Sharkas, Kamal; Savin, Andreas; Jensen, Hans Jørgen Aagaard

    2012-01-01

    We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension ...

  10. SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

    OpenAIRE

    Hui, Kerwin; Chai, Jeng-Da

    2015-01-01

    By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free from any fitted parameters. The SCAN-based double-hybrid functionals consistently outperform their parent SCAN semilocal functional for self-interaction probl...

  11. Double-hybrid density-functional theory made rigorous

    CERN Document Server

    Sharkas, Kamal; Savin, Andreas

    2010-01-01

    We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid approximations contain only one empirical parameter and use a density-scaled correlation energy functional. Neglecting density scaling leads to an one-parameter version of the standard double-hybrid approximations. We assess the performance of these double-hybrid schemes on representative test sets of atomization energies and reaction barrier heights, and we compare to other hybrid approximations, including range-separated hybrids. Our best one-parameter double-hybrid approximation, called 1DH-BLYP, roughly reproduces the two parameters of the standard B2-PLYP or B2GP-PLYP double-hybrid approximations, which shows that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported.

  12. Stochastic Optimally-Tuned Ranged-Separated Hybrid Density Functional Theory

    CERN Document Server

    Neuhauser, Daniel; Cytter, Yael; Baer, Roi

    2015-01-01

    We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of introducing a controllable statistical error. Our method is based on stochastic representations of the Coulomb convolution integral and of the generalized Kohn-Sham density matrix. The computational cost of the approach is similar to that of usual Kohn-Sham density functional theory, yet it provides much more accurate description of the quasiparticle energies for the frontier orbitals. This is illustrated for a series of silicon nanocrystals up to sizes exceeding 3000 electrons. Comparison with the stochastic GW many-body perturbation technique indicates excellent agreement for the fundamental band gap energies, good agreement for the band-edge quasiparticle excitations, and very low statistical errors in the total energy for large systems. The present approach has a major advan...

  13. Molecular Design of Low-Density Multifunctional Hybrid Materials

    Science.gov (United States)

    2016-01-01

    Structure -Property Relationships of Hybrid Mixed Oxide Organic - Inorganic Films for Multilayer Adhesive Bonding”, MRS 2012 Spring Meeting, San Francisco...AVAILABILITY STATEMENT No distribution limitation. 13. SUPPLEMENTARY NOTES 14. ABSTRACT Low-density hybrid materials, which contain organic and... hybrid materials, which contain organic and inorganic molecular components, can be engineered over a wide range of length scales to exhibit unique

  14. Randomness and Non-Locality

    Science.gov (United States)

    Senno, Gabriel; Bendersky, Ariel; Figueira, Santiago

    2016-07-01

    The concepts of randomness and non-locality are intimately intertwined outcomes of randomly chosen measurements over entangled systems exhibiting non-local correlations are, if we preclude instantaneous influence between distant measurement choices and outcomes, random. In this paper, we survey some recent advances in the knowledge of the interplay between these two important notions from a quantum information science perspective.

  15. SCAN-based hybrid and double-hybrid density functionals from parameter-free models

    CERN Document Server

    Hui, Kerwin

    2015-01-01

    By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression, we propose one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, and SCAN0-2) density functionals, which are free of any empirical parameter. The SCAN-based hybrid and double-hybrid functionals consistently outperform their parent SCAN semilocal functional for a wide range of applications. The SCAN-based semilocal, hybrid, and double-hybrid functionals generally perform better than the corresponding PBE-based functionals. In addition, the SCAN0-2 and SCAN-QIDH double-hybrid functionals significantly reduce the qualitative failures of the SCAN semilocal functional, such as the self-interaction error and noncovalent interaction error, extending the applicability of the SCAN-based functionals to a very diverse range of systems.

  16. The non-local oscillator

    Energy Technology Data Exchange (ETDEWEB)

    Maccari, A. [Istituto Tecnico `G. Cardano`, Monterotondo, Rome (Italy)

    1996-08-01

    The most important characteristics of the non-local oscillator, an oscillator subjected to an additional non-local force, are extensively studied by means of a new asymptotic perturbation method that is able to furnish an approximate solution of weakly non-linear differential equations. The resulting motion is doubly periodic, because a second little frequency appears, in addition to the fundamental harmonic frequency. Comparison with the numerical solution obtained by the Runge-Kitta method confirms the validity of the asymptotic perturbation method and its importance for the study of non-linear dynamical systems.

  17. Non-local geometry inside Lifshitz horizon

    Science.gov (United States)

    Hu, Qi; Lee, Sung-Sik

    2017-07-01

    Based on the quantum renormalization group, we derive the bulk geometry that emerges in the holographic dual of the fermionic U( N ) vector model at a nonzero charge density. The obstruction that prohibits the metallic state from being smoothly deformable to the direct product state under the renormalization group flow gives rise to a horizon at a finite radial coordinate in the bulk. The region outside the horizon is described by the Lifshitz geometry with a higher-spin hair determined by microscopic details of the boundary theory. On the other hand, the interior of the horizon is not described by any Riemannian manifold, as it exhibits an algebraic non-locality. The non-local structure inside the horizon carries the information on the shape of the filled Fermi sea.

  18. Effects of nitrogen and plant density on dwarf sunflower hybrids

    OpenAIRE

    Süzer S.

    2010-01-01

    This research was carried out to determine the seed yield and some yield components of two dwarf hybrids as compared to one standard-height sunflower hybrid (Helianthus annuus L.) at different nitrogen rates and planting densities. The study was carried out under natural rainfed conditions at the Thrace Agricultural Research Institute in Edirne-Turkey between 1999 and 2001. The experiments were set up in split-split plots in a randomized complete block desi...

  19. Asymptotic Expansions of Transition Densities for Hybrid Jump-Diffusions

    Institute of Scientific and Technical Information of China (English)

    Yuan-jin Liu; G.Yin

    2004-01-01

    A class of hybrid jump diffusions modulated by a Markov chain is considered in this work.The motivation stems from insurance risk models,and emerging applications in production planning and wireless communications.The models are hybrid in that they involve both continuous dynamics and discrete events.Under suitable conditions,asymptotic expansions of the transition densities for the underlying processes are developed.The formal expansions are validated and the error bounds obtained.

  20. Non-Local Euclidean Medians.

    Science.gov (United States)

    Chaudhury, Kunal N; Singer, Amit

    2012-11-01

    In this letter, we note that the denoising performance of Non-Local Means (NLM) can be improved at large noise levels by replacing the mean by the Euclidean median. We call this new denoising algorithm the Non-Local Euclidean Medians (NLEM). At the heart of NLEM is the observation that the median is more robust to outliers than the mean. In particular, we provide a simple geometric insight that explains why NLEM performs better than NLM in the vicinity of edges, particularly at large noise levels. NLEM can be efficiently implemented using iteratively reweighted least squares, and its computational complexity is comparable to that of NLM. We provide some preliminary results to study the proposed algorithm and to compare it with NLM.

  1. Lower hybrid to whistler mode conversion on a density striation

    CERN Document Server

    Camporeale, Enrico; Colestock, Patrick

    2013-01-01

    When a wave packet composed of short wavelength lower hybrid modes traveling in an homogeneous plasma region encounters an inhomogeneity, it can resonantly excite long wavelength whistler waves via a linear mechanism known as mode conversion. An enhancement of lower hybrid/whistler activity has been often observed by sounding rockets and satellites in the presence of density depletions (striations) in the upper ionosphere. We address here the process of linear mode conversion of lower hybrid to whistler waves, mediated by a density striation, using a scalar-field formalism (in the limit of cold plasma linear theory) which we solve numerically. We show that the mode conversion can effectively transfer a large amount of energy from the short to the long wavelength modes. We also study how the efficiency scales by changing the properties (width and amplitude) of the density striation. We present a general criterion for the width of the striation that, if fulfilled, maximizes the conversion efficiency. Such a cri...

  2. Gravity and non-locality

    CERN Document Server

    Diaz, Pablo; Walton, Mark

    2016-01-01

    With the aim of investigating the relation between gravity and non-locality at the classical level, we study a bilocal scalar field model. Bilocality introduces new (internal) degrees of freedom that can potentially reproduce gravity. We show that the equations of motion of the massless branch of the free bilocal model match those of linearized gravity. We also discuss higher orders of perturbation theory, where there is self-interaction in both gravity and the bilocal field sectors.

  3. Non-local massive gravity

    CERN Document Server

    Modesto, Leonardo

    2013-01-01

    We present a general covariant action for massive gravity merging together a class of "non-polynomial" and super-renormalizable or finite theories of gravity with the non-local theory of gravity recently proposed by Jaccard, Maggiore and Mitsou (arXiv:1305.3034 [hep-th]). Our diffeomorphism invariant action gives rise to the equations of motion appearing in non-local massive massive gravity plus quadratic curvature terms. Not only the massive graviton propagator reduces smoothly to the massless one without a vDVZ discontinuity, but also our finite theory of gravity is unitary at tree level around the Minkowski background. We also show that, as long as the graviton mass $m$ is much smaller the today's Hubble parameter $H_0$, a late-time cosmic acceleration can be realized without a dark energy component due to the growth of a scalar degree of freedom. In the presence of the cosmological constant $\\Lambda$, the dominance of the non-local mass term leads to a kind of "degravitation" for $\\Lambda$ at the late cos...

  4. Spin projection with double hybrid density functional theory.

    Science.gov (United States)

    Thompson, Lee M; Hratchian, Hrant P

    2014-07-21

    A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.

  5. Non-Local Means Denoising

    Directory of Open Access Journals (Sweden)

    Antoni Buades

    2011-09-01

    Full Text Available We present in this paper a new denoising method called non-local means. The method is based on a simple principle: replacing the color of a pixel with an average of the colors of similar pixels. But the most similar pixels to a given pixel have no reason to be close at all. It is therefore licit to scan a vast portion of the image in search of all the pixels that really resemble the pixel one wants to denoise. The paper presents two implementations of the method and displays some results.

  6. Noether's theorem in non-local field theories

    CERN Document Server

    Krivoruchenko, M I

    2016-01-01

    Explicit expressions are constructed for a locally conserved vector current associated with a continuous internal symmetry and for energy-momentum and angular-momentum density tensors associated with the Poincar\\'e group in field theories with higher-order derivatives and in non-local field theories. An example of non-local charged scalar field equations with broken C and CPT symmetries is considered. For this case, we find simple analytical expressions for the conserved currents.

  7. Density-based mixing parameter for hybrid functionals

    Science.gov (United States)

    Marques, Miguel A. L.; Vidal, Julien; Oliveira, Micael J. T.; Reining, Lucia; Botti, Silvana

    2011-01-01

    A very popular ab initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of the Fock exchange with DFT functionals. In spite of its success, a major problem still remains, related to the use of one single mixing parameter for all materials. Guided by physical arguments that connect the mixing parameter to the dielectric properties of the solid, and ultimately to its band gap, we propose a method to calculate this parameter from the electronic density alone. This approach is able to cut significantly the error of traditional hybrid functionals for large and small gap materials, while retaining a good description of the structural properties. Moreover, its implementation is simple and leads to a negligible increase of the computational time.

  8. Non-local Optical Potentials

    Science.gov (United States)

    Thompson, Ian

    2010-11-01

    In all direct reactions to probe the structure of exotic nuclei at FRIB, optical potentials will be needed in the entrance and exit channels. At high energies Glauber approximations may be useful, but a low energies (5 to 20 MeV/nucleon) other approaches are required. Recent work of the UNEDF project [1] has shown that reaction cross sections at these energies can be accounted for by calculating all inelastic and transfer channels reachable by one particle-hole transitions from the elastic channel. In this model space, we may also calculate the two-step dynamic polarization potential (DPP) that adds to the bare folded potential to form the complex optical potential. Our calculations of the DPP, however, show that its non-localities are very significant, as well as the partial-wave dependence of both its real and imaginary components. The Perey factors (the wave function ratio to that from an equivalent local potential) are more than 20% different from unity, especially for partial waves inside grazing. These factors combine to suggest a reexamination of the validity of local and L-independent fitted optical potentials, especially for capture reactions that are dominated by low partial waves. Prepared by LLNL under Contract DE-AC52-07NA27344. [1] G.P.A. Nobre, F.S. Dietrich, J.E. Escher, I.J. Thompson, M. Dupuis, J. Terasaki and J. Engel, submitted to Phys. Rev. Letts., 2010.

  9. Origin of Dynamical Quantum Non-locality

    Science.gov (United States)

    Pachon, Cesar E.; Pachon, Leonardo A.

    2014-03-01

    Non-locality is one of the hallmarks of quantum mechanics and is responsible for paradigmatic features such as entanglement and the Aharonov-Bohm effect. Non-locality comes in two ``flavours'': a kinematic non-locality- arising from the structure of the Hilbert space- and a dynamical non-locality- arising from the quantum equations of motion-. Kinematic non-locality is unable to induce any change in the probability distributions, so that the ``action-at-a-distance'' cannot manifest. Conversely, dynamical non-locality does create explicit changes in probability, though in a ``causality-preserving'' manner. The origin of non-locality of quantum measurements and its relations to the fundamental postulates of quantum mechanics, such as the uncertainty principle, have been only recently elucidated. Here we trace the origin of dynamical non-locality to the superposition principle. This relation allows us to establish and identify how the uncertainty and the superposition principles determine the non-local character of the outcome of a quantum measurement. Being based on group theoretical and path integral formulations, our formulation admits immediate generalizations and extensions to to, e.g., quantum field theory. This work was supported by the Departamento Administrativo de Ciencia, Tecnologia e Innovacion -COLCIENCIAS- of Colombia under the grant number 111556934912.

  10. Causality, Non-Locality and Negative Refraction

    CERN Document Server

    Forcella, Davide; Carminati, Rémi

    2016-01-01

    The importance of spatial non-locality in the description of negative refraction in electromagnetic materials has been put forward recently. We develop a theory of negative refraction in homogeneous and isotropic media, based on first principles, and that includes non-locality in its full generality. The theory shows that both dissipation and spatial non-locality are necessary conditions for the existence of negative refraction. It also provides a sufficient condition in materials with weak spatial non-locality. These fundamental results should have broad implications in the theoretical and practical analyses of negative refraction of electromagnetic and other kinds of waves.

  11. Non-local common cause explanations for EPR

    CERN Document Server

    Egg, Matthias

    2013-01-01

    The paper argues that a causal explanation of the correlated outcomes of EPR-type experiments is desirable and possible. It shows how Bohmian mechanics and the GRW mass density theory offer such an explanation in terms of a non-local common cause.

  12. Study of Magnesium Diboride Clusters Using Hybrid Density Functional Theory

    Directory of Open Access Journals (Sweden)

    D. Rodríguez

    2007-12-01

    Full Text Available Using hybrid density functional theory and a relatively large basis set, the lowest energy equilibrium structure, vibrational spectrum, and natural orbital analysis were obtained for magnesium diboride clusters [(MgB2x for x=1,2, and 3]. For comparison, boron clusters [Bx for x=2,4, and 6] were also considered. The MgB2 and (MgB22 showed equilibrium structures with the boron atoms in arrangements similar to what was obtained for pure boron atoms, whereas, for (MgB23 a different arrangement of boron was obtained. From the population analysis, large electron density in the boron atoms forming the clusters was observed.

  13. Ab initio molecular dynamics using hybrid density functionals

    Science.gov (United States)

    Guidon, Manuel; Schiffmann, Florian; Hutter, Jürg; Vandevondele, Joost

    2008-06-01

    Ab initio molecular dynamics simulations with hybrid density functionals have so far found little application due to their computational cost. In this work, an implementation of the Hartree-Fock exchange is presented that is specifically targeted at ab initio molecular dynamics simulations of medium sized systems. We demonstrate that our implementation, which is available as part of the CP2K/Quickstep program, is robust and efficient. Several prescreening techniques lead to a linear scaling cost for integral evaluation and storage. Integral compression techniques allow for in-core calculations on systems containing several thousand basis functions. The massively parallel implementation respects integral symmetry and scales up to hundreds of CPUs using a dynamic load balancing scheme. A time-reversible multiple time step scheme, exploiting the difference in computational efficiency between hybrid and local functionals, brings further time savings. With extensive simulations of liquid water, we demonstrate the ability to perform, for several tens of picoseconds, ab initio molecular dynamics based on hybrid functionals of systems in the condensed phase containing a few thousand Gaussian basis functions.

  14. To the non-local theory of cold nuclear fusion.

    Science.gov (United States)

    Alexeev, Boris V

    2014-10-01

    In this paper, we revisit the cold fusion (CF) phenomenon using the generalized Bolzmann kinetics theory which can represent the non-local physics of this CF phenomenon. This approach can identify the conditions when the CF can take place as the soliton creation under the influence of the intensive sound waves. The vast mathematical modelling leads to affirmation that all parts of soliton move with the same velocity and with the small internal change of the pressure. The zone of the high density is shaped on the soliton's front. It means that the regime of the 'acoustic CF' could be realized from the position of the non-local hydrodynamics.

  15. Non-local parallel transport in BOUT++

    CERN Document Server

    Omotani, J T; Havlickova, E; Umansky, M

    2015-01-01

    Non-local closures allow kinetic effects on parallel transport to be included in fluid simulations. This is especially important in the scrape-off layer, but to be useful there the non-local model requires consistent kinetic boundary conditions at the sheath. A non-local closure scheme based on solution of a kinetic equation using a diagonalized moment expansion has been previously reported. We derive a method for imposing kinetic boundary conditions in this scheme and discuss their implementation in BOUT++. To make it feasible to implement the boundary conditions in the code, we are lead to transform the non-local model to a different moment basis, better adapted to describe parallel dynamics. The new basis has the additional benefit of enabling substantial optimization of the closure calculation, resulting in an O(10) speedup of the non-local code.

  16. Path to Efficient Lower Hybrid Current Drive at High Density

    Science.gov (United States)

    Baek, S. G.; Bonoli, P. T.; Brunner, D.; Faust, I.; Labombard, B. L.; Parker, R. R.; Shiraiwa, S.; Wallace, G. M.; Wukitch, S.

    2015-11-01

    Recovery of lower hybrid current drive (LHCD) efficiency at high density was demonstrated on Alcator C-Mod by modifying the scrape-off layer (SOL) plasma. RF probe measurements around the C-Mod tokamak indicate that the LH wave amplitude at the high field side wall significantly attenuates with plasma density. This is interpreted as enhanced collisional loss due to the increase in the SOL density and width. By taking advantage of the narrower SOL width by doubling plasma current to 1.1 MA, it is found that the LH wave amplitude maintains its strength, and an effective current drive is extended to above 1x10e20 m-3. An order of magnitude increase in non-thermal Bremsstrahlung emission is consistent with ray-tracing results which take into account the change of SOL profiles with current. In the coming campaign, a further investigation on the role of the SOL plasma is planned by raising plasma current above 1.1 MA. This will be aided with newly developed RF magnetic loop antennas mounted on a radially movable probe head. This system is expected to intercept the LH resonance cone on the first pass, allowing us to measure radial profiles of both the wave amplitude and dominant parallel wavenumber in the SOL for the first time. These data will be compared with the GENRAY ray-tracing code. Work supported by USDoE awards DE-FC02-99ER54512.

  17. Can EPR non-locality be geometrical?

    Energy Technology Data Exchange (ETDEWEB)

    Ne`eman, Y. [Tel-Aviv Univ. (Israel). Raymond and Beverly Sackler Faculty of Exact Sciences]|[Univ. of Texas, Austin, TX (United States). Center for Particle Physics; Botero, A. [Texas Univ., Austin, TX (United States)

    1995-10-01

    The presence in Quantum Mechanics of non-local correlations is one of the two fundamentally non-intuitive features of that theory. The non-local correlations themselves fall into two classes: EPR and Geometrical. The non-local characteristics of the geometrical type are well-understood and are not suspected of possibly generating acausal features, such as faster-than-light propagation of information. This has especially become true since the emergence of a geometrical treatment for the relevant gauge theories, i.e. Fiber Bundle geometry, in which the quantum non-localities are seen to correspond to pure homotopy considerations. This aspect is reviewed in section 2. Contrary-wise, from its very conception, the EPR situation was felt to be paradoxical. It has been suggested that the non-local features of EPR might also derive from geometrical considerations, like all other non-local characteristics of QM. In[7], one of the authors was able to point out several plausibility arguments for this thesis, emphasizing in particular similarities between the non-local correlations provided by any gauge field theory and those required by the preservation of the quantum numbers of the original EPR state-vector, throughout its spatially-extended mode. The derivation was, however, somewhat incomplete, especially because of the apparent difference between, on the one hand, the closed spatial loops arising in the analysis of the geometrical non-localities, from Aharonov-Bohm and Berry phases to magnetic monopoles and instantons, and on the other hand, in the EPR case, the open line drawn by the positions of the two moving decay products of the disintegrating particle. In what follows, the authors endeavor to remove this obstacle and show that as in all other QM non-localities, EPR is somehow related to closed loops, almost involving homotopy considerations. They develop this view in section 3.

  18. Hybrid density functional theory band structure engineering in hematite.

    Science.gov (United States)

    Pozun, Zachary D; Henkelman, Graeme

    2011-06-14

    We present a hybrid density functional theory (DFT) study of doping effects in α-Fe(2)O(3), hematite. Standard DFT underestimates the band gap by roughly 75% and incorrectly identifies hematite as a Mott-Hubbard insulator. Hybrid DFT accurately predicts the proper structural, magnetic, and electronic properties of hematite and, unlike the DFT+U method, does not contain d-electron specific empirical parameters. We find that using a screened functional that smoothly transitions from 12% exact exchange at short ranges to standard DFT at long range accurately reproduces the experimental band gap and other material properties. We then show that the antiferromagnetic symmetry in the pure α-Fe(2)O(3) crystal is broken by all dopants and that the ligand field theory correctly predicts local magnetic moments on the dopants. We characterize the resulting band gaps for hematite doped by transition metals and the p-block post-transition metals. The specific case of Pd doping is investigated in order to correlate calculated doping energies and optical properties with experimentally observed photocatalytic behavior.

  19. Incommensurate Chirality Density Wave Transition in a Hybrid Molecular Framework

    Science.gov (United States)

    Hill, Joshua A.; Christensen, Kirsten E.; Goodwin, Andrew L.

    2017-09-01

    Using single-crystal x-ray diffraction we characterize the 235 K incommensurate phase transition in the hybrid molecular framework tetraethylammonium silver(I) dicyanoargentate, [NEt4]Ag3(CN )4 . We demonstrate the transition to involve spontaneous resolution of chiral [NEt4]+ conformations, giving rise to a state in which molecular chirality is incommensurately modulated throughout the crystal lattice. We refer to this state as an incommensurate chirality density wave (XDW) phase, which represents a fundamentally new type of chiral symmetry breaking in the solid state. Drawing on parallels to the incommensurate ferroelectric transition of NaNO2 , we suggest the XDW state arises through coupling between acoustic (shear) and molecular rotoinversion modes. Such coupling is symmetry forbidden at the Brillouin zone center but symmetry allowed for small but finite modulation vectors q =[0 ,0 ,qz]* . The importance of long-wavelength chirality modulations in the physics of this hybrid framework may have implications for the generation of mesoscale chiral textures, as required for advanced photonic materials.

  20. Employee Travel Data (Non-Local)

    Data.gov (United States)

    Montgomery County of Maryland — ‘This dataset provides information regarding the total approved actual expenses incurred by Montgomery County government employees traveling non-locally (over 75...

  1. Robust non-local median filter

    Science.gov (United States)

    Matsuoka, Jyohei; Koga, Takanori; Suetake, Noriaki; Uchino, Eiji

    2017-04-01

    This paper describes a novel image filter with superior performance on detail-preserving removal of random-valued impulse noise superimposed on natural gray-scale images. The non-local means filter is in the limelight as a way of Gaussian noise removal with superior performance on detail preservation. By referring the fundamental concept of the non-local means, we had proposed a non-local median filter as a specialized way for random-valued impulse noise removal so far. In the non-local processing, the output of a filter is calculated from pixels in blocks which are similar to the block centered at a pixel of interest. As a result, aggressive noise removal is conducted without destroying the detailed structures in an original image. However, the performance of non-local processing decreases enormously in the case of high noise occurrence probability. A cause of this problem is that the superimposed noise disturbs accurate calculation of the similarity between the blocks. To cope with this problem, we propose an improved non-local median filter which is robust to the high level of corruption by introducing a new similarity measure considering possibility of being the original signal. The effectiveness and validity of the proposed method are verified in a series of experiments using natural gray-scale images.

  2. A morphing strategy to couple non-local to local continuum mechanics

    KAUST Repository

    Lubineau, Gilles

    2012-06-01

    A method for coupling non-local continuum models with long-range central forces to local continuum models is proposed. First, a single unified model that encompasses both local and non-local continuum representations is introduced. This model can be purely non-local, purely local or a hybrid depending on the constitutive parameters. Then, the coupling between the non-local and local descriptions is performed through a transition (morphing) affecting only the constitutive parameters. An important feature is the definition of the morphing functions, which relies on energy equivalence. This approach is useful in large-scale modeling of materials that exhibit strong non-local effects. The computational cost can be reduced while maintaining a reasonable level of accuracy. Efficiency, robustness and basic properties of the approach are discussed using one- and two-dimensional examples. © 2012 Elsevier Ltd.

  3. Reduced density matrix hybrid approach: application to electronic energy transfer.

    Science.gov (United States)

    Berkelbach, Timothy C; Markland, Thomas E; Reichman, David R

    2012-02-28

    Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to theoretical investigation since most approaches are accurate only when a certain energetic parameter is small compared to others in the problem. Here we show that in these difficult regimes, the Ehrenfest approach provides a good starting point for a dynamical description of the energy transfer process due to its ability to accurately treat coupling to slow environmental modes. To further improve on the accuracy of the Ehrenfest approach, we use our reduced density matrix hybrid framework to treat the faster environmental modes quantum mechanically, at the level of a perturbative master equation. This combined approach is shown to provide an efficient and quantitative description of electronic energy transfer in a model dimer and the Fenna-Matthews-Olson complex and is used to investigate the effect of environmental preparation on the resulting dynamics.

  4. Towards an emerging understanding of non-locality phenomena and non-local transport

    Science.gov (United States)

    Ida, K.; Shi, Z.; Sun, H. J.; Inagaki, S.; Kamiya, K.; Rice, J. E.; Tamura, N.; Diamond, P. H.; Dif-Pradalier, G.; Zou, X. L.; Itoh, K.; Sugita, S.; Gürcan, O. D.; Estrada, T.; Hidalgo, C.; Hahm, T. S.; Field, A.; Ding, X. T.; Sakamoto, Y.; Oldenbürger, S.; Yoshinuma, M.; Kobayashi, T.; Jiang, M.; Hahn, S. H.; Jeon, Y. M.; Hong, S. H.; Kosuga, Y.; Dong, J.; Itoh, S.-I.

    2015-01-01

    In this paper, recent progress on experimental analysis and theoretical models for non-local transport (non-Fickian fluxes in real space) is reviewed. The non-locality in the heat and momentum transport observed in the plasma, the departures from linear flux-gradient proportionality, and externally triggered non-local transport phenomena are described in both L-mode and improved-mode plasmas. Ongoing evaluation of ‘fast front’ and ‘intrinsically non-local’ models, and their success in comparisons with experimental data, are discussed

  5. Quantum Loops in Non-Local Gravity

    CERN Document Server

    Talaganis, Spyridon

    2015-01-01

    In this proceedings, I will consider quantum aspects of a non-local, infinite-derivative scalar field theory - a ${\\it toy \\, model}$ depiction of a covariant infinite-derivative, non-local extension of Einstein's general relativity which has previously been shown to be free from ghosts around the Minkowski background. The graviton propagator in this theory gets an exponential suppression making it ${\\it asymptotically \\, free}$, thus providing strong prospects of resolving various classical and quantum divergences. In particular, I will find that at $1$-loop, the $2$-point function is still divergent, but once this amplitude is renormalized by adding appropriate counter terms, the ultraviolet (UV) behavior of all other $1$-loop diagrams as well as the $2$-loop, $2$-point function remains well under control. I will go on to discuss how one may be able to generalize our computations and arguments to arbitrary loops.

  6. Relativistic three-partite non-locality

    CERN Document Server

    Montakhab, A

    2015-01-01

    Bell-like inequalities have been used in order to distinguish non-local quantum pure states by various authors. The behavior of such inequalities under Lorentz transformation has been a source of debate and controversies in the past. In this paper, we consider the two most commonly studied three-particle pure states, that of W and GHZ states which exhibit distinctly different type of entanglement. We discuss the various types of three-particle inequalities used in previous studies and point to their corresponding shortcomings and strengths. Our main result is that if one uses Svetlichny's inequality as the main measure of non-locality and uses the same angles in the rest frame ($S$) as well as the moving frame ($S^{\\prime}$), then maximally violated inequality in $S$ will decrease in the moving frame, and will eventually lead to lack of non-locality ( i.e. satisfaction of inequality) in the $v \\rightarrow c$ limit. This is shown for both GHZ and W states and in two different configurations which are commonly ...

  7. High regression rate, high density hybrid fuels Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This SBIR program will investigate high energy density novel nanofuels combined with high density binders for use with an N2O oxidizer. Terves has developed...

  8. The Non-local Thermodynamical Equilibrium Effects on Opacity

    Institute of Scientific and Technical Information of China (English)

    WU Ze-Qing; ZHANG Ben-Ai; QIU Yu-Bo

    2001-01-01

    Based on the detailed configuration accounting (DCA) model, a method is developed to include the resonant photoionization and the excitation-autoionization in the non-local thermodynamical equilibrium (NLTE) average atom(AA) model. Using this new model, the mean charge states and the opacity are calculated for NLTE high-Z plasmas and compared with other results. The agreement w ith AA model is poor at low electron density. The present results agree well with those of DCA model within 10%. The calculations show that the NLTE effects on opacity are strong.

  9. Non-local modeling of materials

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof

    2002-01-01

    Numerical studies of non-local plasticity effects on different materials and problems are carried out. Two different theories are used. One is of lower order in that it retains the structure of a conventional plasticity boundary value problem, while the other is of higher order and employs higher...... order stresses as work conjugates to higher order strains and uses higher order boundary conditions. The influence of internal material length parameters is studied, and the effects of higher order boundary conditions are analyzed. The focus of the thesis is on metal-matrix composites, and non...

  10. Uncertainty, non-locality and Bell's inequality

    CERN Document Server

    Pati, A K

    1998-01-01

    We derive a Bell-like inequality involving all correlations in local observables with uncertainty free states and show that the inequality is violated in quantum mechanics for EPR and GHZ states. If the uncertainties are allowed in local observables then the statistical predictions of hidden variable theory is well respected in quantum world. We argue that the uncertainties play a key role in understanding the non-locality issues in quantum world. Thus we can not rule out the possibility that a local, realistic hidden variable theory with statistical uncertainties in the observables might reproduce all the results of quantum theory.

  11. Non-local models for ductile failure

    Science.gov (United States)

    César de Sá, José; Azinpour, Erfan; Santos, Abel

    2016-08-01

    Ductile damage can be dealt with continuous descriptions of material, resorting, for example, to continuous damage mechanic descriptions or micromechanical constitutive models. When it comes to describe material behaviour near and beyond fracture these approaches are no longer sufficient or valid and continuous/discontinuous approaches can be adopted to track fracture initiation and propagation. Apart from more pragmatic solutions like element erosion or remeshing techniques more advanced approaches based on the X-FEM concept, in particular associated with non-local formulations, may be adopted to numerically model these problems. Nevertheless, very often, for practical reasons, some important aspects are somewhat left behind, specially energetic requirements to promote the necessary transition of energy release associated with material damage and fracture energy associated to a crack creation and evolution. Phase-field methods may combine advantages of regularised continuous models by providing a similar description to non-local thermodynamical continuous damage mechanics, as well as, a "continuous" approach to numerically follow crack evolution and branching

  12. Global hybrids from the semiclassical atom theory satisfying the local density linear response

    CERN Document Server

    Fabiano, E; Cortona, P; Della Sala, F

    2015-01-01

    We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 106, 186406, (2011)] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree-Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetical and structural testings, including thermochemistry and geometry, transition metal complexes, non-covalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our construction is quite robust. In particular, our testing shows that the resulting hybrid, including 20\\% o...

  13. AC-conductance of a non-local Thirring model

    Energy Technology Data Exchange (ETDEWEB)

    Trobo, Marta Liliana; Von Reichenbach, Maria Cecilia [Universidad Nacional de La Plata (UNLP) (Argentina); Barci, Daniel G. [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil)]|[Illinois Univ., Urbana, IL (United States); Medeiros Neto, J.F. de [Universidade Estadual de Santa Cruz (UESC), Ilheus, BA (Brazil)

    2000-07-01

    Full text follows: In recent years renewed interest has arisen in the study of low dimensional field theories. In particular, research on the one dimensional (1-d) fermionic gas has been very active, mainly due to the actual nano-fabrication of the so called quantum wires and their relevance for low dimensional condensed matter physics as, for instance, the quantum Hall effect and high-T{sub c} superconductivity. Experimental and theoretical investigations of the AC-transport phenomena in nano-structures are of profound scientific interest since they provide insight into the behavior of quantum systems. In this frame, we consider a field theoretical approach that can be used to describe a system of 1-d strongly correlated particles in the low transferred momentum limit. We study a non-local and non-covariant version of the Thirring model where the fermionic densities and currents are coupled through bilocal, distance-dependent potentials which describe the forward scattering processes. We apply the functional bosonization formalism, a very useful technique to understand the non-perturbative regime of strongly correlated one-dimensional fermionic systems, to this non local Thirring like model (NLTM). We are interesting in the transport properties of the system, in particular in the AC-conductance. To this end, we consider a NLTM in the presence of an external electromagnetic field. We obtain the AC-conductance of the model in terms of non-local potentials used to describe the interactions between fermionic currents. We also analyze the transport properties in the case in which weak couplings between fermionic currents and localized impurities are taken into account. (author)

  14. Seasons and planting densities interaction on forage production of eight hybrids maize, Ecuador

    Directory of Open Access Journals (Sweden)

    Álvaro Cañadas L.

    2015-12-01

    Full Text Available Objective. To assess the interaction effect of the season and planting densities on the production of eight INIAP corn hybrids. Materials and methods. A research process was conducted in 2013. It was applied a split - split plot design with three replication and Tukey test was used. It was evaluated two planting seasons (28 January and 8 April, they were placed in large plots. Two planting densities (65,500 y 125,000 plants/ha, that were located in the subplots and eight INIAP corn hybrids arranged in the sub- subplots. The evaluated variables were Fresh Matter, Dry Matter, Plant Height and Crude Protein Results. Fresh Matter and Crude Protein productions were influenced by planting seasons. Plant densities affected the production of Fresh Matter, Dry Matter and Plant Height, as well as the interaction season by corn INIAP hybrids. While INIAP corn hybrids showed statistical differences in the production of Fresh, Dry Matter, Plant Height and Crude Protein. The eight INIAP hybrids productions were: Fresh Matter (58.86 ton/ha ±5.19; Dry Matter (21.45 ton/ha ±4.71; Plant Height (2.46 m ±0.16 and Crude Protein (10.6±1.12. Conclusions. The performance showed by hybrids INIAP CML-172, INIAP 6021 and INIAP 551 were very acceptable forage material and could be used for silage purposes.

  15. Effects of prey density on the growth and survival of hybrid snakehead larvae

    Institute of Scientific and Technical Information of China (English)

    Wenkui LIU; Qixue FAN; Bangke ZHU; Haiming DU; Xigang FENG

    2008-01-01

    The effects of prey density (0.1, 0.3, 1, 3 and snakehead (Channa argus × C. maculate) larvae were investigated. The larvae were divided into three groups with different body lengths of 0.68 cm, 1.50 cm and 3.20 cm, respectively. The growth of the hybrid snake-head larvae in all three groups increased with prey growth rate (SGR) was the highest when the prey density early development stage) decreased, while no significant change was observed in those of Group Ⅱ and Group Ⅲ. The survival rates of hybrid snakehead larvae in all three groups were high (91.11%-100%) and not significantly affected by the prey densities except in Group Ⅰ with the significantly lower than the others. Body size was not sensitive to prey density. The optimum prey density was confirmed at 1 prey·mL-1 in all the treatments.

  16. Continuous Time Random Walks for Non-Local Radial Solute Transport

    CERN Document Server

    Dentz, Marco; Borgne, Tanguy le

    2016-01-01

    This paper derives and analyzes continuous time random walk (CTRW) models in radial flow geometries for the quantification of non-local solute transport induced by heterogeneous flow distributions and by mobile-immobile mass transfer processes. To this end we derive a general CTRW framework in radial coordinates starting from the random walk equations for radial particle positions and times. The particle density, or solute concentration is governed by a non-local radial advection-dispersion equation (ADE). Unlike in CTRWs for uniform flow scenarios, particle transition times here depend on the radial particle position, which renders the CTRW non-stationary. As a consequence, the memory kernel characterizing the non-local ADE, is radially dependent. Based on this general formulation, we derive radial CTRW implementations that (i) emulate non-local radial transport due to heterogeneous advection, (ii) model multirate mass transfer (MRMT) between mobile and immobile continua, and (iii) quantify both heterogeneou...

  17. Anomalous density of states in hybrid normalmetal–superconductor bilayers

    Indian Academy of Sciences (India)

    A K Gupta; L Crétinon; B Pannetier; H Courtois

    2006-01-01

    In contact with a superconductor, the Andreev reflection of the electronslocally modifies the N metal electronic properties, including the local density of states(LDOS). We investigated the LDOS in superconductor–normal metal (Nb–Au) bilayersusing a very low temperature (60 mK) STM on the normal metal side. High resolutiontunneling spectra measured on the Au surface show a clear proximity effect with an energygap of reduced amplitude compared to the bulk Nb gap. The dependence of this mini-gap width with the normal metal thickness is discussed in terms of the Thouless energy. Within the mini-gap, the density of states does not reach zero and shows clear sub-gapfeatures. We compare the experimental spectra with the well-established quasi-classicaltheory.

  18. Reduced growth in hybrid tilapia ( Oreochromis mossambicus ×O. Niloticus) at intermediate stocking density

    Science.gov (United States)

    Wang, Yan; Cui, Yi-Bo; Yang, Yun-Xia; Cai, Fa-Sheng

    2002-12-01

    Hybrid tilapia were reared at densities of 1, 5 or 10 fish per tank for four weeks. Mortality was 0 at 1 and 10 fish per tank, but was 25% at 5 fish per tank. Specific growth rate was highest at 1 fish per tank, and lowest at 5 fish per tank. The lower growth rate at the intermediate stocking density was associated with reduced feed efficiency, but there was no reduction in feed intake or digestibility. The results suggested increased metabolic cost caused by aggressive behaviour at intermediate stocking density, which can be suppressed by a further increase in density.

  19. REDUCED GROWTH IN HYBRID TILAPIA (OREOCHROMIS MOSSAMBICUS×O. NILOTICUS) AT INTERMEDIATE STOCKING DENSITY

    Institute of Scientific and Technical Information of China (English)

    王岩; 崔奕波; 杨云霞; 蔡发盛

    2002-01-01

    Hybrid tilapia were reared at densities of 1, 5 or 10 fish per tank for four weeks. Mortality was 0 at 1 and 10 fish per tank, but was 25% at 5 fish per tank. Specific growth rate was highest at 1 fish per tank, and lowest at 5 fish per tank. The lower growth rate at the intermediate stocking density was associated with reduced feed efficiency, but there was no reduction in feed intake or digestibility. The results suggested increased metabolic cost caused by aggressive behaviour at intermediate stocking density, which can be suppressed by a further increase in density.

  20. Band Anticrossing in Dilute Germanium Carbides Using Hybrid Density Functionals

    Science.gov (United States)

    Stephenson, Chad A.; O'brien, William A.; Qi, Meng; Penninger, Michael; Schneider, William F.; Wistey, Mark A.

    2016-04-01

    Dilute germanium carbides (Ge1- x C x ) offer a direct bandgap for compact silicon photonics, but widely varying properties have been reported. This work reports improved band structure calculations for Ge1- x C x using ab initio simulations that employ the HSE06 exchange-correlation density functional. Contrary to Vegard's law, the conduction band minimum at Γ is consistently found to decrease with increasing C content, while L and X valleys change much more slowly. The calculated Ge bandgap is within 11% of experimental values. A decrease in energy at the Γ conduction band valley of (170 meV ± 50)/%C is predicted, leading to a direct bandgap for x > 0.008. These results indicate a promising material for Group IV lasers.

  1. STABLE STATIONARY STATES OF NON-LOCAL INTERACTION EQUATIONS

    KAUST Repository

    FELLNER, KLEMENS

    2010-12-01

    In this paper, we are interested in the large-time behaviour of a solution to a non-local interaction equation, where a density of particles/individuals evolves subject to an interaction potential and an external potential. It is known that for regular interaction potentials, stable stationary states of these equations are generically finite sums of Dirac masses. For a finite sum of Dirac masses, we give (i) a condition to be a stationary state, (ii) two necessary conditions of linear stability w.r.t. shifts and reallocations of individual Dirac masses, and (iii) show that these linear stability conditions imply local non-linear stability. Finally, we show that for regular repulsive interaction potential Wε converging to a singular repulsive interaction potential W, the Dirac-type stationary states ρ̄ ε approximate weakly a unique stationary state ρ̄ ∈ L∞. We illustrate our results with numerical examples. © 2010 World Scientific Publishing Company.

  2. Characterization of a silica-PVA hybrid for high density and stable silver dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Dorin, Bryce, E-mail: bryce.dorin@postgrad.manchester.ac.uk [The Photon Science Institute, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); Zhu, Guangyu, E-mail: g.zhu@liverpool.ac.uk [Lairdside Laser Engineering Centre, The University of Liverpool, Campbeltown Road, Merseyside, CH41 9HP (United Kingdom); Parkinson, Patrick, E-mail: patrick.parkinson@manchester.ac.uk [The Photon Science Institute, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); School of Physics and Astronomy, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); Perrie, Walter, E-mail: wpfemto1@liverpool.ac.uk [Lairdside Laser Engineering Centre, The University of Liverpool, Campbeltown Road, Merseyside, CH41 9HP (United Kingdom); Benyezzar, Med, E-mail: med.benyezzar@manchester.ac.uk [The Photon Science Institute, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); Scully, Patricia, E-mail: patricia.scully@manchester.ac.uk [The Photon Science Institute, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom); School of Chemical Engineering and Analytical Science, The University of Manchester, Oxford Road, Manchester, M13 9PL (United Kingdom)

    2016-07-01

    A silica and polyvinyl alcohol (PVA) hybrid material mixed with a high density of silver ions is synthesised and characterized in this work. The hybrid material can be cast into thick films, which we determined to be homogeneous using Raman spectroscopy. We observed that the silver ions remain stable in the material over time and at temperatures of 100 °C, which represents a marked improvement over previous solid solutions of silver. Differential scanning calorimetry and thermogravimetric analysis indicate the rapid activation of silver at 173 °C, resulting in a dense formation of silver nanoparticles within the hybrid. The activation of silver was also demonstrated in 3-dimensional geometries using femtosecond duration laser pulses. These results illustrate the silica-PVA hybrid is an attractive material for developing silver-insulator composites. - Highlights: • A novel PVA-silica hybrid is developed for silver ion dissolution. • The hybrid exhibits a high silver saturation point and good silver stability. • Heating and laser irradiation are capable of converting the silver ions to metal. • The hybrid material enables the fabrication of 3D metal-insulator composites.

  3. Separable Transition Density in the Hybrid Model for Tumor-Immune System Competition

    Directory of Open Access Journals (Sweden)

    Carlo Cattani

    2012-01-01

    Full Text Available A hybrid model, on the competition tumor cells immune system, is studied under suitable hypotheses. The explicit form for the equations is obtained in the case where the density function of transition is expressed as the product of separable functions. A concrete application is given starting from a modified Lotka-Volterra system of equations.

  4. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

  5. Noninvasive prenatal diagnosis. Use of density gradient centrifugation, magnetically activated cell sorting and in situ hybridization

    DEFF Research Database (Denmark)

    Campagnoli, C; Multhaupt, H A; Ludomirski, A;

    1997-01-01

    cells recovered did not differ. Seven of seven male pregnancies were correctly identified. One case of trisomy 21 was detected. CONCLUSION: The in situ hybridization analysis of fetal nucleated erythrocytes isolated from maternal blood using single density gradient centrifugation, anti-CD71/anti...... of the isolated cells were subjected to in situ hybridization with specific DNA probes for the Y chromosome and chromosome 21 to confirm the fetal origin. RESULTS: After MiniMACS the enrichment factors for the CD71/GPA- and CD36/GPA-positive cells from maternal blood were similar, and the percentages of fetal...

  6. The non-local content of quantum operations

    CERN Document Server

    Collins, D; Popescu, S; Collins, Daniel; Linden, Noah; Popescu, Sandu

    2000-01-01

    We show that quantum operations on multi-particle systems have a non-local content; this mirrors the non-local content of quantum states. We introduce a general framework for discussing the non-local content of quantum operations, and give a number of examples. Quantitative relations between quantum actions and the entanglement and classical communication resources needed to implement these actions are also described. We also show how entanglement can catalyse classical communication from a quantum action.

  7. Role of exact exchange in thermally-assisted-occupation density functional theory: A proposal of new hybrid schemes

    CERN Document Server

    Chai, Jeng-Da

    2016-01-01

    We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a few simple modifications, global and range-separated hybrid functionals in Kohn-Sham density functional theory (KS-DFT) can be combined seamlessly with TAO-DFT. In comparison with global hybrid functionals in KS-DFT, the resulting global hybrid functionals in TAO-DFT yield promising performance for systems with strong static correlation effects (e.g., the H2 dissociation and electronic properties of linear acenes), while maintaining similar performance for systems without strong static correlation effects. Besides, a reasonably accurate description of noncovalent interactions can be efficiently achieved through the inclusion of dispersion corrections in hybrid TAO-DFT. Relative to TAO-DFAs (i.e., TAO-DFT with the conventional density functional approximations), global hybrid...

  8. Enhanced NLO response in BODIPY-coumarin hybrids: density functional theory approach

    Indian Academy of Sciences (India)

    YOGESH ERANDE; NAGAIYAN SEKAR

    2017-09-01

    We have thoroughly investigated the first, second and third polarizability characteristics of four hybrid chromophores by spectroscopic and computational methods. B3LYP, CAMB3LYP and BHandHLYP functionals in combination with 6-311+G(d,p) basis set were used to evaluate the polarizability and hyperpolarizability characteristics of these chromophores. Generalized Mulliken Hush analysis and frontier molecular orbital electronic distribution images of chromophores obtained from Density functional theory computation has established the charge transfer characteristics of these hybrid chromophores. On the basis of charge transfer characteristic, these red absorbing and NIR emissive chromophores possess high nonlinear optical response. Comparison of isolated units with their analogous hybrid chromophores shows that fusion ofcoumarin with BODIPY enhances the nonlinear optical response.

  9. High Energy Density Additives for Hybrid Fuel Rockets to Improve Performance and Enhance Safety

    Science.gov (United States)

    Jaffe, Richard L.

    2014-01-01

    We propose a conceptual study of prototype strained hydrocarbon molecules as high energy density additives for hybrid rocket fuels to boost the performance of these rockets without compromising safety and reliability. Use of these additives could extend the range of applications for which hybrid rockets become an attractive alternative to conventional solid or liquid fuel rockets. The objectives of the study were to confirm and quantify the high enthalpy of these strained molecules and to assess improvement in rocket performance that would be expected if these additives were blended with conventional fuels. We confirmed the chemical properties (including enthalpy) of these additives. However, the predicted improvement in rocket performance was too small to make this a useful strategy for boosting hybrid rocket performance.

  10. Cosmological perturbations in SFT inspired non-local scalar field models

    Energy Technology Data Exchange (ETDEWEB)

    Koshelev, Alexey S. [Vrije Universiteit Brussel and The International Solvay Institutes, Theoretische Natuurkunde, Brussels (Belgium); Vernov, Sergey Yu. [Instituto de Ciencias del Espacio (ICE/CSIC) and Institut d' Estudis Espacials de Catalunya (IEEC), Bellaterra, Barcelona (Spain); Lomonosov Moscow State University, Theoretical High Energy Physics Division, Skobeltsyn Institute of Nuclear Physics, Moscow (Russian Federation)

    2012-10-15

    We study cosmological perturbations in models with a single non-local scalar field originating from the string field theory description of the rolling tachyon dynamics. We construct the equation for the energy density perturbations of the non-local scalar field and explicitly prove that for the free field it is identical to a system of local cosmological perturbation equations in a particular model with multiple (maybe infinitely many) local free scalar fields. We also show that vector and tensor perturbations are absent in this set-up. (orig.)

  11. Semilocal and Hybrid Density Embedding Calculations of Ground-State Charge-Transfer Complexes

    CERN Document Server

    Laricchia, S; Della Sala, F; 10.1063/1.4795825

    2013-01-01

    We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to assess the merits and limitations of the approach for this class of systems. The calculations are performed using both semilocal and hybrid exchange-correlation (XC) functionals. The results show that embedding calculations using semilocal XC functionals yield rather large deviations with respect to the corresponding supermolecular calculations. Due to a large error cancellation effect, however, they can often provide a relatively good description of the electronic structure of charge-transfer complexes, in contrast to supermolecular calculations performed at the same level of theory. On the contrary, when hybrid XC functionals are employed, both embedding and supermolecular calculations agree very well with each other and with the reference benchmark results. In conclusion, fo...

  12. Hybrid density functional theory LCAO calculations on phonons in Ba (Ti,Zr,Hf) O3

    OpenAIRE

    Evaestov, Robert A

    2010-01-01

    Phonon frequencies at {\\Gamma},X,M,R-points of Brilloin zone in cubic phase of Ba(Ti,Zr,Hf)O3 were first time calculated by frozen phonon method using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The calculations use linear combination of atomic orbitals (LCAO) basis functions as implemented in CRYSTAL09 computer code. The Powell algorithm was applied for basis set optimization. In agreement with the experimental observations the structural instability via...

  13. Range-separated double-hybrid density-functional theory applied to periodic systems

    OpenAIRE

    Sansone, Giuseppe; Civalleri, Bartolomeo; Usvyat, Denis; Toulouse, Julien; Sharkas, Kamal; Maschio, Lorenzo

    2015-01-01

    International audience; Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, m...

  14. Computationally efficient double hybrid density functional theory using dual basis methods

    CERN Document Server

    Byrd, Jason N

    2015-01-01

    We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the performance of dual basis methods for the calculation of conformational energy changes in C$_4$-C$_7$ alkanes and for the S22 set of noncovalent interaction energies. The dual basis methods, combined with resolution-of-the-identity second-order M{\\o}ller-Plesset theory, are shown to give results in excellent agreement with conventional methods at a much reduced computational cost.

  15. G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

    KAUST Repository

    Wang, H.

    2014-05-13

    Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (Ci) and substitutional (Cs) atoms forming the CiCs defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of CiCs defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established.

  16. A-centers in silicon studied with hybrid density functional theory

    KAUST Repository

    Wang, Hao

    2013-07-29

    Density functional theory employing hybrid functional is used to gain fundamental insight into the interaction of vacancies with oxygen interstitials to form defects known as A-centers in silicon. We calculate the formation energy of the defect with respect to the Fermi energy for all possible charge states. It is found that the neutral and doubly negatively charged A-centers dominate. The findings are analyzed in terms of the density of states and discussed in view of previous experimental and theoretical studies.

  17. A robust method for handling low density regions in hybrid simulations for collisionless plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Amano, Takanobu, E-mail: amano@eps.s.u-tokyo.ac.jp; Higashimori, Katsuaki; Shirakawa, Keisuke

    2014-10-15

    A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron fluid is known to be susceptible to numerical instability due to divergence of the whistler-mode wave dispersion, as well as division-by-density operation in regions of low density. Consequently, a pure vacuum region is not allowed to exist in the simulation domain unless some ad hoc technique is used. To resolve this difficulty, an alternative way to introduce finite electron inertia effect is proposed. Contrary to the conventional method, the proposed one introduces a correction to the electric field rather than the magnetic field. It is shown that the generalized Ohm's law correctly reduces to Laplace's equation in a vacuum which therefore does not involve any numerical problems. In addition, a variable ion-to-electron mass ratio is introduced to reduce the phase velocity of high frequency whistler waves at low density regions so that the stability condition is always satisfied. It is demonstrated that the proposed model is able to handle near vacuum regions generated as a result of nonlinear self-consistent development of the system, as well as pure vacuum regions set up at the initial condition, without losing the advantages of the standard hybrid code.

  18. Tin-based inorganic-organic hybrid polymers for high energy-density applications

    Science.gov (United States)

    Tran, Huan; Kuma, Arun; Pilania, Ghanshyam; Ramprasad, Rampi

    2014-03-01

    In one of our recent works[1], an organotin polymer was synthesized and suggested to be promising polymeric dielectric, simultaneously exhibiting a high dielectric constant ɛ and a high band gap Eg. Motivated by this result, we study a family of inorganic-organic hybrid polymers based on -(SnF2) x-(CH2) y - as the repeating structural unit (x = 2 , y = 4 , 8 , and 12). The stable structures of these hybrid polymers, predicted by the minima-hopping method, are studied by first-principles calculations at the level of density functional theory. Our calculations show that these polymers are wide band gap materials (up to 6.07 eV). In addition, their dielectric constants are between 4.6 and 7.8, well above that of polypropylene (ɛ ~= 2 . 2), the standard dielectric material for high energy-density capacitors. Therefore, we suggest that the hybrid polymers based on -(SnF2) x-(CH2) y - are promising candidates for high energy-density applications. Our work is supported by the Office of Naval Research through the Multidisciplinary University Research Initiative (MURI).

  19. A hybrid elastic metamaterial with negative mass density and tunable bending stiffness

    Science.gov (United States)

    Chen, Yangyang; Hu, Gengkai; Huang, Guoliang

    2017-08-01

    Achieving vibration and/or wave attenuation with locally resonant metamaterials has attracted a great deal of attention due to their frequency dependent negative effective mass density. Moreover, adaptive phononic crystals with shunted piezoelectric patches have also demonstrated a tunable wave attenuation mechanism by controlling electric circuits to achieve a negative effective stiffness. In this paper, we propose an adaptive hybrid metamaterial that possesses both a negative mass density as well as an extremely tunable stiffness by properly utilizing both the mechanical and electric elements. A multi-physical analytical model is first developed to investigate and reveal the tunable wave manipulation abilities in terms of both the effective negative mass density and/or bending stiffness of the hybrid metamaterial. The programmed flexural wave manipulations, broadband negative refraction and waveguiding are then illustrated through three-dimensional (3D) multi-physical numerical simulations in hybrid metamaterial plates. Our numerical results demonstrate that the flexural wave propagation can essentially be switched between ;ON/OFF; states by connecting different shunting circuits.

  20. Non-local bias contribution to third-order galaxy correlations

    CERN Document Server

    Bel, Julien; Gaztañaga, Enrique

    2015-01-01

    We study halo clustering bias with second- and third-order statistics of halo and matter density fields in the MICE Grand Challenge simulation. We verify that two-point correlations deliver reliable estimates of the linear bias parameters at large scales, while estimations from the variance can be significantly affected by non-linear and possibly non-local contributions to the bias function. Combining three-point auto- and cross-correlations we find, for the first time in configuration space, evidence for the presence of such non-local contributions. These contributions are consistent with predicted second-order non-local effects on the bias functions originating from the dark matter tidal field. Samples of massive haloes show indications of bias (local or non-local) beyond second order. Ignoring non-local bias causes $20-30$\\% and $5-10$\\% overestimation of the linear bias from three-point auto- and cross-correlations respectively. We study two third-order bias estimators which are not affected by second-ord...

  1. Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications.

    Science.gov (United States)

    Neese, Frank; Schwabe, Tobias; Grimme, Stefan

    2007-03-28

    A recently proposed new family of density functionals [S. Grimme, J. Chem. Phys. 124, 34108 (2006)] adds a fraction of nonlocal correlation as a new ingredient to density functional theory (DFT). This fractional correlation energy is calculated at the level of second-order many-body perturbation theory (PT2) and replaces some of the semilocal DFT correlation of standard hybrid DFT methods. The new "double hybrid" functionals (termed, e.g., B2-PLYP) contain only two empirical parameters that have been adjusted in thermochemical calculations on parts of the G2/3 benchmark set. The methods have provided the lowest errors ever obtained by any DFT method for the full G3 set of molecules. In this work, the applicability of the new functionals is extended to the exploration of potential energy surfaces with analytic gradients. The theory of the analytic gradient largely follows the standard theory of PT2 gradients with some additional subtleties due to the presence of the exchange-correlation terms in the self-consistent field operator. An implementation is reported for closed-shell as well as spin-unrestricted reference determinants. Furthermore, the implementation includes external point charge fields and also accommodates continuum solvation models at the level of the conductor like screening model. The density fitting resolution of the identity (RI) approximation can be applied to the evaluation of the PT2 part with large gains in computational efficiency. For systems with approximately 500-600 basis functions the evaluation of the double hybrid gradient is approximately four times more expensive than the calculation of the standard hybrid DFT gradient. Extensive test calculations are provided for main group elements and transition metal containing species. The results reveal that the B2-PLYP functional provides excellent molecular geometries that are superior compared to those from standard DFT and MP2.

  2. Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U

    CERN Document Server

    Gani, Terry Z H

    2016-01-01

    Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise linear behavior between integer electron numbers. Although paths to correction of energetic delocalization error are well- established, the impact of these corrections on the electron density is less well-studied. Here, we compare the effect on density delocalization of DFT+U, global hybrid tuning, and range- separated hybrid tuning on a diverse test set of 32 transition metal complexes and observe the three methods to have qualitatively equivalent effects on the ground state density. Regardless of valence orbital diffuseness (i.e., from 2p to 5p), ligand electronegativity (i.e., from Al to O), basis set (i.e., plane wave versus localized basis set), metal (i.e., Ti, Fe, Ni) and spin state, or tuning method, we consistently observe substantial charge loss at the metal and gain ...

  3. Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

    Science.gov (United States)

    Rong, Yang; Bin, Tang; Tao, Gao; BingYun, Ao

    2016-06-01

    Hybrid density functional theory is employed to systematically investigate the structural, magnetic, vibrational, thermodynamic properties of plutonium monocarbide (PuC and PuC0.75). For comparison, the results obtained by DFT, DFT + U are also given. For PuC and PuC0.75, Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic (AFM) structure. The calculated phonon spectra suggest that PuC and PuC0.75 are dynamically stable. Values of the Helmholtz free energy ΔF, internal energy ΔE, entropy S, and constant-volume specific heat C v of PuC and PuC0.75 are given. The results are in good agreement with available experimental or theoretical data. As for the chemical bonding nature, the difference charge densities, the partial densities of states and the Bader charge analysis suggest that the Pu-C bonds of PuC and PuC0.75 have a mixture of covalent character and ionic character. The effect of carbon vacancy on the chemical bonding is also discussed in detail. We expect that our study can provide some useful reference for further experimental research on the phonon density of states, thermodynamic properties of the plutonium monocarbide. Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160 and 21401173).

  4. Incompressible turbulence as non-local field theory

    Indian Academy of Sciences (India)

    Mahendra K Verma

    2005-03-01

    It is well-known that incompressible turbulence is non-local in real space because sound speed is infinite in incompressible fluids. The equation in Fourier space indicates that it is non-local in Fourier space as well. However, the shell-to-shell energy transfer is local. Contrast this with Burgers equation which is local in real space. Note that the sound speed in Burgers equation is zero. In our presentation we will contrast these two equations using non-local field theory. Energy spectrum and renormalized parameters will be discussed.

  5. Hybrid-space density matrix renormalization group study of the doped two-dimensional Hubbard model

    Science.gov (United States)

    Ehlers, G.; White, S. R.; Noack, R. M.

    2017-03-01

    The performance of the density matrix renormalization group (DMRG) is strongly influenced by the choice of the local basis of the underlying physical lattice. We demonstrate that, for the two-dimensional Hubbard model, the hybrid-real-momentum-space formulation of the DMRG is computationally more efficient than the standard real-space formulation. In particular, we show that the computational cost for fixed bond dimension of the hybrid-space DMRG is approximately independent of the width of the lattice, in contrast to the real-space DMRG, for which it is proportional to the width squared. We apply the hybrid-space algorithm to calculate the ground state of the doped two-dimensional Hubbard model on cylinders of width four and six sites; at n =0.875 filling, the ground state exhibits a striped charge-density distribution with a wavelength of eight sites for both U /t =4.0 and 8.0 . We find that the strength of the charge ordering depends on U /t and on the boundary conditions. Furthermore, we investigate the magnetic ordering as well as the decay of the static spin, charge, and pair-field correlation functions.

  6. Application of hybrid supercapacitor using granule Li4Ti5O12/activated carbon with variation of current density

    Science.gov (United States)

    Lee, Byung-Gwan; Lee, Seung-Hwan

    2017-03-01

    We report the electrochemical performance of asymmetric hybrid supercapacitors composed of granule Li4Ti5O12 as an anode and activated carbon as a cathode with different current densities. It is demonstrated that the hybrid supercapacitors show good initial discharge capacities were ranged from 39.8 to 46.4 F g-1 in the current densities range of 0.3-1 A g-1. The performance degradation is proportional to the current density due to quick gassing, resulting from H2O and HF formation. In particular, the hybrid supercapacitors show the pretty good cycling stability of 97.4%, even at the high current density of 0.8 A g-1, which are among most important performance in the real application for energy storage devices. Therefore, we believe that hybrid supercapacitors using granule Li4Ti5O12/activated carbon are eligible for the promising next generation energy devices.

  7. Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation

    Energy Technology Data Exchange (ETDEWEB)

    Kühn, Michael [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany); Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany)

    2015-01-21

    We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.

  8. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    KAUST Repository

    Anua, N. Najwa

    2013-08-20

    Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.

  9. Effects of Plant Density on Sweet and Baby Corn (Hybrid KSC 403 Yield and Yield Components

    Directory of Open Access Journals (Sweden)

    H Bavi

    2016-07-01

    Full Text Available Introduction Sweet corn is the one of the most important types of corn. There is a high amount of sugar in the endosperm of sweet corn than dent corn. Baby corn is the ear of corn that is being harvested in the silking stage before the end of pollination. This crop has an interesting using methods as salad, conserve production and vegetative consumption. Both two sweet and baby corn is obtained from one plant in different growth stages and could be harvested from one corn hybrid. Best yield and quality of baby corn is obtained from sweet corn hybrids, because of high amounts of sugar in the grains and ears. Sweet corn and baby corn could be harvested at early dough stage (with about 30 % of humidity and early silking stage before the pollination is completed, respectively. Plant density is the most important factor in growing corn, especially in sweet and baby corn. Khuzestan province is one of the main regions of corn production in Iran. In Khuzestan, forage and silage corn have the most production among the summer crops. Corn is planted in two planting date in Khuzestan: early spring and early summer. Spring corn planting produces little grain yield due to Simultaneity of silking stage with hot early summer days. Because of little production and little research about sweet and baby corn, this study was performed and designed. Materials and Methods In order to investigate the effects of plant density and harvesting method on sweet corn and baby corn yield, an experiment was performed during 2012-13, in research farm of Ramin Agriculture and Natural Resources University of Khuzestan, located in southwest of Iran. In this experiment, four plant densities (7, 9, 11 and 13 plants.m-2 and two harvesting methods (baby corn and sweet corn were investigated in an RCB statistical design with four replications. The KSC 403 hybrid was used and investigated in the experiment, as a sweet corn hybrid. Statistical analysis was performed using SAS 9.1 through

  10. Maximum density of quantum information in a scalable CMOS implementation of the hybrid qubit architecture

    Science.gov (United States)

    Rotta, Davide; De Michielis, Marco; Ferraro, Elena; Fanciulli, Marco; Prati, Enrico

    2016-06-01

    Scalability from single-qubit operations to multi-qubit circuits for quantum information processing requires architecture-specific implementations. Semiconductor hybrid qubit architecture is a suitable candidate to realize large-scale quantum information processing, as it combines a universal set of logic gates with fast and all-electrical manipulation of qubits. We propose an implementation of hybrid qubits, based on Si metal-oxide-semiconductor (MOS) quantum dots, compatible with the CMOS industrial technological standards. We discuss the realization of multi-qubit circuits capable of fault-tolerant computation and quantum error correction, by evaluating the time and space resources needed for their implementation. As a result, the maximum density of quantum information is extracted from a circuit including eight logical qubits encoded by the [[7, 1, 3

  11. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

    DEFF Research Database (Denmark)

    Bast, Radovan; Jensen, Hans Jørgen Aagaard; Saue, Trond

    2009-01-01

    We report an implementation of adiabatic time-dependent density functional theory based on the 4-component relativistic Dirac-Coulomb Hamiltonian and a closed-shell reference. The implementation includes noncollinear spin magnetization and full derivatives of functionals, including hybrid...... and time reversal symmetry on trial vectors to obtain even better reductions in terms of memory and run time, and without invoking approximations. Further reductions are obtained by exploiting point group symmetries for D2h and subgroups in a symmetry scheme where symmetry reductions translate...... into reduction of algebra from quaternion to complex or real. For hybrid GGAs with noncollinear spin magnetization we derive a new computationally advantageous equation for the full second variational derivatives of such exchange-correlation functionals. We apply our implementation to calculations on the ns2...

  12. Causal Set theory, non-locality and phenomenology

    CERN Document Server

    Belenchia, Alessio

    2015-01-01

    This proceeding is based on a talk prepared for the XIV Marcel Grossmann meeting. We review some results on causal set inspired non-local theories as well as work in progress concerning their phenomenology.

  13. CGHScan: finding variable regions using high-density microarray comparative genomic hybridization data

    Directory of Open Access Journals (Sweden)

    Rajashekara Gireesh

    2006-04-01

    Full Text Available Abstract Background Comparative genomic hybridization can rapidly identify chromosomal regions that vary between organisms and tissues. This technique has been applied to detecting differences between normal and cancerous tissues in eukaryotes as well as genomic variability in microbial strains and species. The density of oligonucleotide probes available on current microarray platforms is particularly well-suited for comparisons of organisms with smaller genomes like bacteria and yeast where an entire genome can be assayed on a single microarray with high resolution. Available methods for analyzing these experiments typically confine analyses to data from pre-defined annotated genome features, such as entire genes. Many of these methods are ill suited for datasets with the number of measurements typical of high-density microarrays. Results We present an algorithm for analyzing microarray hybridization data to aid identification of regions that vary between an unsequenced genome and a sequenced reference genome. The program, CGHScan, uses an iterative random walk approach integrating multi-layered significance testing to detect these regions from comparative genomic hybridization data. The algorithm tolerates a high level of noise in measurements of individual probe intensities and is relatively insensitive to the choice of method for normalizing probe intensity values and identifying probes that differ between samples. When applied to comparative genomic hybridization data from a published experiment, CGHScan identified eight of nine known deletions in a Brucella ovis strain as compared to Brucella melitensis. The same result was obtained using two different normalization methods and two different scores to classify data for individual probes as representing conserved or variable genomic regions. The undetected region is a small (58 base pair deletion that is below the resolution of CGHScan given the array design employed in the study

  14. A Systems-Theoretical Generalization of Non-Local Correlations

    Science.gov (United States)

    von Stillfried, Nikolaus

    Non-local correlations between quantum events are not due to a causal interaction in the sense of one being the cause for the other. In principle, the correlated events can thus occur simultaneously. Generalized Quantum Theory (GQT) formalizes the idea that non-local phenomena are not exclusive to quantum mechanics, e.g. due to some specific properties of (sub)atomic particles, but that they instead arise as a consequence of the way such particles are arranged into systems. Non-local phenomena should hence occur in any system which fulfils the necessary systems-theoretical parameters. The two most important parameters with respect to non-local correlations seem to be a conserved global property of the system as a whole and sufficient degrees of freedom of the corresponding property of its subsystems. Both factors place severe limitations on experimental observability of the phenomena, especially in terms of replicability. It has been suggested that reported phenomena of a so-called synchronistic, parapsychological or paranormal kind could be understood as instances of systems-inherent non-local correlations. From a systems-theoretical perspective, their phenomenology (including the favorable conditions for their occurrence and their lack of replicability) displays substantial similarities to non-local correlations in quantum systems and matches well with systems-theoretical parameters, thus providing circumstantial evidence for this hypothesis.

  15. Evidence of Non-local Chemical, Thermal and Gravitational Effects

    Directory of Open Access Journals (Sweden)

    Hu H.

    2007-04-01

    Full Text Available Quantum entanglement is ubiquitous in the microscopic world and manifests itself macroscopically under some circumstances. But common belief is that it alone cannot be used to transmit information nor could it be used to produce macroscopic non- local effects. Yet we have recently found evidence of non-local effects of chemical substances on the brain produced through it. While our reported results are under independent verifications by other groups, we report here our experimental findings of non-local chemical, thermal and gravitational effects in simple physical systems such as reservoirs of water quantum-entangled with water being manipulated in a remote reservoir. With the aids of high-precision instruments, we have found that the pH value, temperature and gravity of water in the detecting reservoirs can be non-locally affected through manipulating water in the remote reservoir. In particular, the pH value changes in the same direction as that being manipulated; the temperature can change against that of local environment; and the gravity apparently can also change against local gravity. These non-local effects are all reproducible and can be used for non-local signalling and many other purposes. We suggest that they are mediated by quantum entanglement between nuclear and/or electron spins in treated water and discuss the implications of these results.

  16. On the power of non-local boxes

    CERN Document Server

    Broadbent, A J

    2005-01-01

    A non-local box is a virtual device that has the following property: given that Alice inputs a bit at her end of the device and that Bob does likewise, it produces two bits, one at Alice's end and one at Bob's end, such that the XOR of the outputs is equal to the AND of the inputs. This box, inspired from the CHSH inequality, was first proposed by Popescu and Rohrlich to examine the question: given that a maximally entangled pair of qubits is non-local, why is it not maximally non-local? We believe that understanding the power of this box will yield insight into the non-locality of quantum mechanics. It was shown recently by Cerf, Gisin, Massar and Popescu, that this imaginary device is able to simulate correlations from any measurement on a singlet state. Here, we show that the non-local box can in fact do much more: through the simulation of the magic square pseudo-telepathy game and the Mermin-GHZ pseudo-telepathy game, we show that the non-local box can simulate quantum correlations that no entangled pair...

  17. Tillage and planting density affect the performance of maize hybrids in Chitwan, Nepal

    Directory of Open Access Journals (Sweden)

    Tika Baladur Karki

    2015-12-01

    Full Text Available To find out whether the different tillage methods at different planting densities affect the performance of maize hybrids, an experiment was carried out at National Maize Research Program, Rampur during spring season of 2013 and 2014. The experiment was laid out in strip plot design with three replications having 12 treatments. The vertical factor was tillage with conservation tillage (No Tillage + residue=NT and conventional tillage (CT and the horizontal factor were genotypes (Rampur Hybrid-2 and RML-32/RML-17 and in split planting geometries (75cm × 25cm =53333 plants/ha, 70cm × 25cm=57142 plant/ha and 60cm ×25cm= 66666 plants/ha. In both the years, the highest number of cobs (73,177 and 67638/ha was recorded at planting density of 66666/ha. NT had the highest no of kernel rows/cob (14.01 as against 12.12 in CT in 2014. The highest number of kernels (27.3 and 29.29 per row was recorded in NT during 2013 and 2014 respectively. Similarly, in 2014, the highest number of kernels were found in RML-32/RMl-17 (29.17/row and planting density of 53333/ha (28.46/row. In 2013, RML-32/RML-17 produced the highest test weight of 363.94g over the Rampur hybrid-2 with 362.17g. Significantly the highest grain yield of 9240.00 kg/ha in 2013 and 7459.80 kg/ha in 2014 at planting geometry of 65cm ×25cm were recorded. No effects was found by tillage methods for grain yields of maize in 2013, but was found in 2014 (7012.18 kg in NT compared to 6037.59 kg/ha in CT. NT and wider spaced crop matured earlier in both the years; however Rampur hybrid-2 matured earlier to RML-32/RML-17 in 2013. In 2014, harvest index of 47.85 % was recorded in planting geometry of 66666/ha, the highest benefit cost ratio of 1.36 was worked out in NT and 1.46 at the density of 66666/ha. The highest value of 2.46% of soil organic matter was recorded in NT as compared to 2.43% in CT.

  18. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande

    2016-09-29

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  19. Excitons in solids with non-empirical hybrid time-dependent density-functional theory

    Science.gov (United States)

    Ullrich, Carsten; Yang, Zeng-Hui; Sottile, Francesco

    2015-03-01

    The Bethe-Salpeter equation (BSE) accurately describes the optical properties of solids, but is computationally expensive. Time-dependent density-functional theory (TDDFT) is more efficient, but standard functionals do not produce excitons in extended systems. We present a new, non-empirical hybrid TDDFT approach whose computational cost is much less than BSE, while the accuracy for both bound excitons and the continuum spectra is comparable to that of the BSE. Good performance is observed for both small-gap semiconductors and large-gap insulators. Work supported by NSF Grant DMR-1408904.

  20. An hybrid finite volume finite element method for variable density incompressible flows

    Science.gov (United States)

    Calgaro, Caterina; Creusé, Emmanuel; Goudon, Thierry

    2008-04-01

    This paper is devoted to the numerical simulation of variable density incompressible flows, modeled by the Navier-Stokes system. We introduce an hybrid scheme which combines a finite volume approach for treating the mass conservation equation and a finite element method to deal with the momentum equation and the divergence free constraint. The breakthrough relies on the definition of a suitable footbridge between the two methods, through the design of compatibility condition. In turn, the method is very flexible and allows to deal with unstructured meshes. Several numerical tests are performed to show the scheme capabilities. In particular, the viscous Rayleigh-Taylor instability evolution is carefully investigated.

  1. VV and VO2 defects in silicon studied with hybrid density functional theory

    KAUST Repository

    Christopoulos, Stavros Richard G

    2014-12-07

    The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

  2. α MnMoO₄/graphene hybrid composite: high energy density supercapacitor electrode material.

    Science.gov (United States)

    Ghosh, Debasis; Giri, Soumen; Moniruzzaman, Md; Basu, Tanya; Mandal, Manas; Das, Chapal Kumar

    2014-07-28

    A unique and cost effective hydrothermal procedure has been carried out for the synthesis of hexahedron shaped α MnMoO4 and its hybrid composite with graphene using three different weight percentages of graphene. Characterization techniques, such as XRD, Raman and FTIR analysis, established the phase and formation of the composite. The electrochemical characterization of the pseudocapacitive MnMoO4 and the MnMoO4/graphene composites in 1 M Na2SO4 displayed highest specific capacitances of 234 F g(-1) and 364 F g(-1), respectively at a current density of 2 A g(-1). Unlike many other pseudocapacitive electrode materials our prepared materials responded in a wide range of working potentials of (-)1 V to (+)1 V, which indeed resulted in a high energy density without substantial loss of power density. The highest energy densities of 130 Wh kg(-1) and 202.2 Wh kg(-1) were achieved, respectively for the MnMoO4 and the MnMoO4/graphene composite at a constant power delivery rate of 2000 W kg(-1). The synergistic effect of the graphene with the pseudocapacitive MnMoO4 caused an increased cycle stability of 88% specific capacitance retention after 1000 consecutive charge discharge cycles at 8 A g(-1) constant current density, which was higher than the virgin MnMoO4 with 84% specific capacitance retention.

  3. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Jeng-Da; Head-Gordon, Martin

    2008-06-14

    We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, {omega}B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, {omega}B97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics, it performs noticeably better. Relative to our previous functionals, such as {omega}B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

  4. Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory

    KAUST Repository

    Wang, Hao

    2014-01-01

    Hybrid density functional theory is used to gain insights into the interaction of intrinsic vacancies (V) and oxygen-vacancy pairs (VO, known as A-centres) with the dopants (D) germanium (Ge), tin (Sn), and lead (Pb) in silicon (Si). We determine the structures as well as binding and formation energies of the DVO and DV complexes. The results are discussed in terms of the density of states and in view of the potential of isovalent doping to control A-centres in Si. We argue that doping with Sn is the most efficient isovalent doping strategy to suppress A-centres by the formation of SnVO complexes, as these are charge neutral and strongly bound. © 2014 the Owner Societies.

  5. G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

    Energy Technology Data Exchange (ETDEWEB)

    Wang, H.; Schwingenschlögl, U., E-mail: Udo.Schwingenschlogl@kaust.edu.sa [PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Chroneos, A., E-mail: Alex.Chroneos@open.ac.uk [Engineering and Innovation, The Open University, Milton Keynes MK7 6AA (United Kingdom); Department of Materials, Imperial College, London SW7 2AZ (United Kingdom); Londos, C. A.; Sgourou, E. N. [University of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84 (Greece)

    2014-05-14

    Electronic structure calculations employing screened hybrid density functional theory are used to gain fundamental insight into the interaction of carbon interstitial (C{sub i}) and substitutional (C{sub s}) atoms forming the C{sub i}C{sub s} defect known as G-center in silicon (Si). The G-center is one of the most important radiation related defects in Czochralski grown Si. We systematically investigate the density of states and formation energy for different types of C{sub i}C{sub s} defects with respect to the Fermi energy for all possible charge states. Prevalence of the neutral state for the C-type defect is established.

  6. Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

    CERN Document Server

    Lin, You-Sheng; Mao, Shan-Ping; Chai, Jeng-Da

    2012-01-01

    By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, omegaM06-D3 and omegaB97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to omegaB97X-D [Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615], omegaB97X-D3 (reoptimization of omegaB97X-D with improved dispersion corrections) is shown to be superior for non-bonded interactions, and similar in performance for bonded interactions, while omegaM06-D3 is shown to be superior for general applications.

  7. Hybrid density functional study of the structural, bonding, and electronic properties of bismuth vanadate

    Science.gov (United States)

    Kweon, Kyoung E.; Hwang, Gyeong S.

    2012-10-01

    The structure and property prediction of metal oxides can significantly be improved by incorporating exact Hartree-Fock (HF) exchange into density functional theory (DFT), which is the so-called hybrid DFT. We explored the impact of HF exchange inclusion on the predicted structural, bonding, and electronic properties of bismuth vanadate (BiVO4), with particular attention to the difference between its monoclinic and tetragonal scheelite phases. The applied exchange-correlation (xc) functionals include the gradient corrected Perdew-Burke-Ernzerhof (PBE) and the PBE-HF hybrid functionals with HF exchange amounts of 10%, 25%, and 50%. We find that the PBE-HF25% yields a monoclinic structure in very close agreement with the experimentally determined structure, while the PBE-HF50% tends to overestimate the monoclinic distortion and the PBE/PBE-HF10% can hardly identify a distinct monoclinic configuration at ambient conditions. Electronic structure analysis reveals that the increasing monoclinic distortion with the amount of HF exchange is related to the enhancement of hybridization between Bi 6s-O 2p antibonding states and unoccupied Bi 6p states. The bonding mechanisms and band structures of the monoclinic and tetragonal phases of BiVO4 were also investigated, and we discuss how the predictions are sensitive to the xc functional choice.

  8. Non-Local effective SU(2) Polyakov-loop models from inverse Monte-Carlo methods

    CERN Document Server

    Bahrampour, Bardiya; von Smekal, Lorenz

    2016-01-01

    The strong-coupling expansion of the lattice gauge action leads to Polyakov-loop models that effectively describe gluodynamics at low temperatures, and together with the hopping expansion of the fermion determinant provides insight into the QCD phase diagram at finite density and low temperatures, although for rather heavy quarks. At higher temperatures the strong-coupling expansion breaks down and it is expected that the interactions between Polyakov loops become non-local. Here, we therefore test how well pure SU(2) gluodynamics can be mapped onto different non-local Polyakov models with inverse Monte-Carlo methods. We take into account Polyakov loops in higher representations and gradually add interaction terms at larger distances. We are particularly interested in extrapolating the range of non-local terms in sufficiently large volumes and higher representations. We study the characteristic fall-off in strength of the non-local couplings with the interaction distance, and its dependence on the gauge coupl...

  9. A Robust Method for Handling Low Density Regions in Hybrid Simulations for Collisionless Plasmas

    CERN Document Server

    Amano, Takanobu; Shirakawa, Keisuke

    2014-01-01

    A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron fluid is known to be susceptible to numerical instability due to divergence of the whistler-mode wave dispersion, as well as division-by-density operation in regions of low density. Consequently, a pure vacuum region is not allowed to exist in the simulation domain unless some ad hoc technique is used. To resolve this difficulty, an alternative way to introduce finite electron inertia effect is proposed. Contrary to the conventional method, the proposed one introduces a correction to the electric field rather than the magnetic field. It is shown that the generalized Ohm's law correctly reduces to Laplace's equation in a vacuum which therefore does not involve any numerical problems. In addition, a variable ion-to-electron mass ratio is introduced to reduce the phase velocit...

  10. Hybrid density functional theory description of N- and C-doping of NiO.

    Science.gov (United States)

    Nolan, Michael; Long, Run; English, Niall J; Mooney, Damian A

    2011-06-14

    The large intrinsic bandgap of NiO hinders its potential application as a photocatalyst under visible-light irradiation. In this study, we have performed first-principles screened exchange hybrid density functional theory with the HSE06 functional calculations of N- and C-doped NiO to investigate the effect of doping on the electronic structure of NiO. C-doping at an oxygen site induces gap states due to the dopant, the positions of which suggest that the top of the valence band is made up primarily of C 2p-derived states with some Ni 3d contributions, and the lowest-energy empty state is in the middle of the gap. This leads to an effective bandgap of 1.7 eV, which is of potential interest for photocatalytic applications. N-doping induces comparatively little dopant-Ni 3d interactions, but results in similar positions of dopant-induced states, i.e., the top of the valence band is made up of dopant 2p states and the lowest unoccupied state is the empty gap state derived from the dopant, leading to bandgap narrowing. With the hybrid density functional theory (DFT) results available, we discuss issues with the DFT corrected for on-site Coulomb description of these systems.

  11. Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

    Science.gov (United States)

    Garwood, T.; Modine, N. A.; Krishna, S.

    2017-03-01

    The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

  12. Non-local magnetoresistance in YIG/Pt nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Goennenwein, Sebastian T. B., E-mail: goennenwein@wmi.badw.de; Pernpeintner, Matthias; Gross, Rudolf; Huebl, Hans [Walther-Meißner-Institut, Bayerische Akademie der Wissenschaften, Walther-Meißner-Str. 8, 85748 Garching (Germany); Nanosystems Initiative Munich (NIM), Schellingstraße 4, 80799 München (Germany); Physik-Department, Technische Universität München, James-Franck-Str. 1, 85748 Garching (Germany); Schlitz, Richard; Ganzhorn, Kathrin [Walther-Meißner-Institut, Bayerische Akademie der Wissenschaften, Walther-Meißner-Str. 8, 85748 Garching (Germany); Physik-Department, Technische Universität München, James-Franck-Str. 1, 85748 Garching (Germany); Althammer, Matthias [Walther-Meißner-Institut, Bayerische Akademie der Wissenschaften, Walther-Meißner-Str. 8, 85748 Garching (Germany)

    2015-10-26

    We study the local and non-local magnetoresistance of thin Pt strips deposited onto yttrium iron garnet. The local magnetoresistive response, inferred from the voltage drop measured along one given Pt strip upon current-biasing it, shows the characteristic magnetization orientation dependence of the spin Hall magnetoresistance. We simultaneously also record the non-local voltage appearing along a second, electrically isolated, Pt strip, separated from the current carrying one by a gap of a few 100 nm. The corresponding non-local magnetoresistance exhibits the symmetry expected for a magnon spin accumulation-driven process, confirming the results recently put forward by Cornelissen et al. [“Long-distance transport of magnon spin information in a magnetic insulator at room temperature,” Nat. Phys. (published online 14 September 2015)]. Our magnetotransport data, taken at a series of different temperatures as a function of magnetic field orientation, rotating the externally applied field in three mutually orthogonal planes, show that the mechanisms behind the spin Hall and the non-local magnetoresistance are qualitatively different. In particular, the non-local magnetoresistance vanishes at liquid Helium temperatures, while the spin Hall magnetoresistance prevails.

  13. Quantum theory is classical mechanics with non-local existence

    CERN Document Server

    Hegseth, John

    2009-01-01

    I propose a new and direct connection between classical mechanics and quantum mechanics where I derive the quantum mechanical propagator from a variational principle. This variational principle is Hamilton's modified principle generalized to allow many paths due to the non-local existence of particles in phase space. This principle allows a physical system to evolve non-locally in phase space while still allowing a representation that uses many classical paths. Whereas a point in phase space represents a classical system's state, I represent the state of a non-local system by a mixed trajectory. This formulation naturally leads to the transactional interpretation for resolving the paradoxes of the measurement problem. This principle also suggests a more flexible framework for formulating theories based on invariant actions and provides a single conceptual framework for discussing many areas of science.

  14. Generalized conservation laws in non-local field theories

    Science.gov (United States)

    Kegeles, Alexander; Oriti, Daniele

    2016-04-01

    We propose a geometrical treatment of symmetries in non-local field theories, where the non-locality is due to a lack of identification of field arguments in the action. We show that the existence of a symmetry of the action leads to a generalized conservation law, in which the usual conserved current acquires an additional non-local correction term, obtaining a generalization of the standard Noether theorem. We illustrate the general formalism by discussing the specific physical example of complex scalar field theory of the type describing the hydrodynamic approximation of Bose-Einstein condensates. We expect our analysis and results to be of particular interest for the group field theory formulation of quantum gravity.

  15. Generalised conservation laws in non-local field theories

    CERN Document Server

    Kegeles, Alexander

    2015-01-01

    We propose a geometrical treatment of symmetries in non-local field theories, where the non-locality is due to a lack of identification of field arguments in the action. We show that the existence of a symmetry of the action leads to a generalised conservation law, in which the usual conserved current acquires an additional non-local correction term, obtaining a generalisation of the standard Noether theorem. We illustrate the general formalism by discussing the specific physical example of complex scalar field theory of the type describing the hydrodynamic approximation of Bose-Einstein condensates. We expect our analysis and results to be of particular interest for the group field theory formulation of quantum gravity.

  16. Accelerating cosmologies from non-local higher-derivative gravity

    CERN Document Server

    Capozziello, Salvatore; Nojiri, Shin'ichi; Odintsov, Sergei D

    2008-01-01

    We study accelerating cosmological solutions of a general class of non-linear gravities which depend on Gauss-Bonnet and other higher derivative invariants. To achieve this goal a local formulation with auxiliary scalars for arbitrary higher-derivative non-local gravity is developed. It is demonstrated that non-local Gauss-Bonnet gravity can be reduced, in the local formulation, to a model of string-inspired scalar-Gauss-Bonnet gravity. A natural unification, in the theory here developed, of the early-time inflation epoch with a late-time acceleration stage can also be realized.

  17. Accelerating cosmologies from non-local higher-derivative gravity

    Energy Technology Data Exchange (ETDEWEB)

    Capozziello, Salvatore [Dipartimento di Scienze Fisiche, Universita di Napoli ' Federico II' , INFN Sez. di Napoli, Compl. Univ. di Monte S. Angelo, Edificio G, Via Cinthia, I-80126 Napoli (Italy); Elizalde, Emilio [Consejo Superior de Investigaciones Cientificas ICE/CSIC-IEEC, Campus UAB, Facultat de Ciencies, Torre C5-Parell-2a pl, E-08193 Bellaterra (Barcelona) (Spain); Nojiri, Shin' ichi [Department of Physics, Nagoya University, Nagoya 464-8602 (Japan)], E-mail: nojiri@phys.nagoya-u.ac.jp; Odintsov, Sergei D. [Institucio Catalana de Recerca i Estudis Avancats (ICREA) and Institut de Ciencies de l' Espai (IEEC-CSIC), Campus UAB, Facultat de Ciencies, Torre C5-Par-2a pl, E-08193 Bellaterra, Barcelona (Spain)

    2009-01-12

    We study accelerating cosmological solutions of a general class of non-linear gravities which depend on Gauss-Bonnet and other higher derivative invariants. To achieve this goal a local formulation with auxiliary scalars for arbitrary higher-derivative non-local gravity is developed. It is demonstrated that non-local Gauss-Bonnet gravity can be reduced, in the local formulation, to a model of string-inspired scalar-Gauss-Bonnet gravity. A natural unification, in the theory here developed, of the early-time inflation epoch with a late-time acceleration stage can also be realized.

  18. Generalized non-local responses and higher harmonic retention in non-local polymerization driven diffusion model based simulations

    Science.gov (United States)

    Sheridan, J. T.; Kelly, J. V.; O'Brien, G.; Gleeson, M. R.; O'Neill, F. T.

    2004-12-01

    Non-local and non-linear models of photopolymer materials, which include diffusion effects, have recently received much attention in the literature. The material response is described as non-local as it is assumed that monomers are polymerized to form polymer chains and that these chains grow away from a point of initiation. The non-locality is defined in terms of a spatial non-local material response function. The material model is non-linear as a general non-linear material response to the incident light is included. Typically the numerical method of solution has involved retaining only up to four harmonics of the Fourier series of monomer concentration in the calculations. In this paper a general set of coupled first-order differential equations is derived which allow the inclusion of a higher number of harmonics. The resulting effect on the convergence of the algorithm, as the number of harmonics retained is increased, is investigated. Special care is taken to note the effect of physical parameters, i.e. the non-local material variance σ, the power-law degree k, and the rates of diffusion, D, and polymerization, F0.

  19. Interaction between the lower hybrid wave and density fluctuations in the scrape-off layer

    Energy Technology Data Exchange (ETDEWEB)

    Peysson, Y., E-mail: yves.peysson@cea.fr [CEA, IRFM, 13108 Saint Paul-lez-Durance (France); Madi, M.; Kabalan, K. [AUB, Bliss Street (Lebanon); Decker, J. [EPFL, CRPP (Switzerland)

    2015-12-10

    In the present paper, the perturbation of the launched power spectrum of the Lower Hybrid wave at the separatrix by electron density fluctuations in the scrape-off layer is investigated. Considering a slab geometry with magnetic field lines parallel to the toroidal direction, the full wave equation is solved using Comsol Multiphysics® for a fully active multi-junction like LH antenna made of two modules. When electron density fluctuations are incorporated in the dielectric tensor over a thin perturbed layer in front of the grill, it is shown that the power spectrum may be strongly modified from the antenna mouth to the plasma separatrix as the wave propagates. The diffraction effect leads to the appearance of multiple satellite lobes with randomly varying positions, a feature consistent with the recently developed model that has been applied successfully to high density discharges on the Tokamak Tore Supra corresponding to the large spectral gap regime [Decker J. et al. Phys. Plasma 21 (2014) 092504]. The perturbation is found to be maximum for the Fourier components of the fluctuating spectrum in the vicinity of the launched LH wavelength.

  20. Density convection near radiating ICRF antennas and its effect on the coupling of lower hybrid waves

    Energy Technology Data Exchange (ETDEWEB)

    Ekedahl, A.; Colas, L.; Beaumont, B.; Bibet, Ph.; Bremond, S.; Kazarian, F. [Association Euratom-CEA Cadarache, 13 - Saint-Paul-lez-Durance (France). Dept. de Recherches sur la Fusion Controlee; Mayoral, M.L.; Mailloux, J. [Euratom/UKAEA Fusion Association, Culham Science Centre, Abingdon, OX (United Kingdom); Noterdaeme, J.M. [Max-Planck-Institut fuer Plasmaphysik, Euratom Association, Garching (Germany)]|[Gent University, EESA Dept. (Belgium); Tuccillo, A.A. [Associazione Euratom-ENEA sulla Fusione, CR Frascati, Rome (Italy)

    2003-07-01

    Combined operation of lower hybrid (LH) and Ion Cyclotron Resonance Frequency (ICRF) waves can result in a degradation of the LH wave coupling, as observed both in the Tore-Supra and Jet tokamaks. The reflection coefficient on the part of the LH launcher magnetically connected to the powered ICRF antenna increases, suggesting a local decrease in the electron density in the connecting flux tubes. This has been confirmed by Langmuir probe measurements on the LH launchers in the latest Tore-Supra experiments. Moreover, recent experiments in Jet indicate that the LH coupling degradation depends on the ICRF power and its launched k{sub /} spectrum. The 2D density distribution around the Tore-Supra ICRF antennas has been modelled with the CELLS-code, balancing parallel losses with diffusive transport and sheath induced ExB convection, obtained from RF field mapping using the ICANT-code. The calculations are in qualitative agreement with the experimental observations, i.e. density depletion is obtained, localised mainly in the antenna shadow, and dependent on ICRF power and antenna spectrum. (authors)

  1. Hybrid Kinetic-Fluid Electromagnetic Simulations of Imploding High Energy Density Plasmas for IFE

    Science.gov (United States)

    Welch, Dale; Rose, Dave; Thoma, Carsten; Genoni, Thomas; Bruner, Nichelle; Clark, Robert; Stygar, William; Leeper, Ramon

    2011-10-01

    A new simulation technique is being developed to study high current and moderate density-radius product (ρR) z-pinch plasmas relevant to Inertial Fusion Energy (IFE). Fully kinetic, collisional, and electromagnetic simulations of the time evolution of up to 40-MA current (deuterium and DT) z-pinches, but with relatively low ρR, have yielded new insights into the mechanisms of neutron production. At fusion relevant conditions (ρR > 0.01 gm/cm2) , however, this technique requires a prohibitively large number of cells and particles. A new hybrid implicit technique has been developed that accurately describes high-density and magnetized imploding plasmas. The technique adapts a recently published algorithm, that enables accurate descriptions of highly magnetized particle orbits, to high density plasmas and also makes use of an improved kinetic particle remap technique. We will discuss the new technique, stable range of operation, and application to an IFE relevant z-pinch design at 60 MA. Work supported by Sandia National Laboratories.

  2. Edge-enriched, porous carbon-based, high energy density supercapacitors for hybrid electric vehicles.

    Science.gov (United States)

    Kim, Yong Jung; Yang, Cheol-Min; Park, Ki Chul; Kaneko, Katsumi; Kim, Yoong Ahm; Noguchi, Minoru; Fujino, Takeshi; Oyama, Shigeki; Endo, Morinobu

    2012-03-12

    Supercapacitors can store and deliver energy by a simple charge separation, and thus they could be an attractive option to meet transient high energy density in operating fuel cells and in electric and hybrid electric vehicles. To achieve such requirements, intensive studies have been carried out to improve the volumetric capacitance in supercapacitors using various types and forms of carbons including carbon nanotubes and graphenes. However, conventional porous carbons are not suitable for use as electrode material in supercapacitors for such high energy density applications. Here, we show that edge-enriched porous carbons are the best electrode material for high energy density supercapacitors to be used in vehicles as an auxiliary powertrain. Molten potassium hydroxide penetrates well-aligned graphene layers vertically and consequently generates both suitable pores that are easily accessible to the electrolyte and a large fraction of electrochemically active edge sites. We expect that our findings will motivate further research related to energy storage devices and also environmentally friendly electric vehicles. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Electronic structures of one-dimensional metal-molecule hybrid chains studied using scanning tunneling microscopy and density functional theory.

    Science.gov (United States)

    Chung, Kyung-Hoon; Koo, Bon-Gil; Kim, Howon; Yoon, Jong Keon; Kim, Ji-Hoon; Kwon, Young-Kyun; Kahng, Se-Jong

    2012-05-28

    The electronic structures of self-assembled hybrid chains comprising Ag atoms and organic molecules were studied using scanning tunneling microscopy (STM) and spectroscopy (STS) in parallel with density functional theory (DFT). Hybrid chains were prepared by catalytic breaking of Br-C bonds in 4,4″-dibromo-p-terphenyl molecules, followed by spontaneous formation of Ag-C bonds on Ag(111). An atomic model was proposed for the observed hybrid chain structures. Four electronic states were resolved using STS measurements, and strong energy dependence was observed in STM images. These results were explained using first-principles calculations based on DFT.

  4. Fermi Surface Topology of Na0.5CoO2 from the Hybrid Density Functional

    Institute of Scientific and Technical Information of China (English)

    CHEN Zhao-Ying; XIANG Hong-Jun; YANG Jin-Long

    2005-01-01

    @@ The Fermi surface topology of Na0.5CoO2 is studied using the hybrid density functional theory. We first study a single (CoO2)0.5- layer model with the percentage of the nonlocal Hartree-Fock exchange changing from 0% to 20%. The results show that only when the mixed nonlocal Hartree-Fock exchange is between 1% and 5%, the Fermi surface topology is similar to the experimental one. With 3% HF exchange in the hybrid density functional,considering the effects of Na ions in the Na0.sCoO2 system, we find that the Fermi surface is split to double holes and small gaps open near the intersections between the Brillouin zone and the Fermi surface. Our results show that both the amounts of the nonlocal Hartree-Fock exchange in the hybrid density functional and the Na ions have much influence on the Fermi surface topology.

  5. Non-localized deformation in Cu−Zr multi-layer amorphous films under tension

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, C. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhang, H. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 1H9 (Canada); Cao, Q.P.; Wang, X.D. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhang, D.X. [State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027 (China); Hu, J.W. [Hangzhou Workers Amateur University, Hangzhou 310027 (China); Liaw, P.K. [Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996 (United States); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2016-09-05

    In metallic glasses (MGs), plastic deformation at room temperature is dominated by highly localized shear bands. Here we report the non-localized deformation under tension in Cu−Zr multi-layer MGs with a pure amorphous structure using large-scale atomistic simulations. It is demonstrated that amorphous samples with high layer numbers, composed of Cu{sub 64}Zr{sub 36} and Cu{sub 40}Zr{sub 60}, or Cu{sub 64}Zr{sub 36} and Cu{sub 50}Zr{sub 50}, present obviously non-localized deformation behavior. We reveal that the deformation behavior of the multi-layer-structured MG films is related but not determined by the deformation behavior of the composed individual layers. The criterion for the deformation mode change for MGs with a pure amorphous structure, in generally, was suggested, i.e., the competition between the elastic-energy density stored and the energy density needed for forming one mature shear band in MGs. Our results provide a promising strategy for designing tensile ductile MGs with a pure amorphous structure at room temperature. - Highlights: • Tensile deformation behaviors in multi-layer MG films. • Films with high layer numbers confirmed with a non-localized deformation behavior. • The deformation mode is reasonably controlled by whether U{sub p} larger than U{sub SB.}.

  6. Range-separated double-hybrid density-functional theory applied to periodic systems

    CERN Document Server

    Sansone, Giuseppe; Usvyat, Denis; Toulouse, Julien; Sharkas, Kamal; Maschio, Lorenzo

    2015-01-01

    Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of $\\mu$ = 0.5 bohr^{--1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.

  7. Range-separated double-hybrid density-functional theory applied to periodic systems

    Energy Technology Data Exchange (ETDEWEB)

    Sansone, Giuseppe; Civalleri, Bartolomeo; Maschio, Lorenzo, E-mail: lorenzo.maschio@unito.it [Dipartimento di Chimica and NIS (Nanostructured Interfaces and Surfaces) Centre, Università di Torino, via Giuria 5, I-10125 Torino (Italy); Usvyat, Denis [Institute for Physical and Theoretical Chemistry, Universität Regensburg, Universitätsstrasse 31, D-93040 Regensburg (Germany); Toulouse, Julien [Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris (France); Sharkas, Kamal [Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000 (United States)

    2015-09-14

    Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order Møller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been implemented for periodic systems using Gaussian-type basis functions and the local correlation framework. The performance of these range-separated double hybrids has been benchmarked on a significant set of systems including rare-gas, molecular, ionic, and covalent crystals. The use of spin-component-scaled MP2 for the long-range part has been tested as well. The results show that the value of μ = 0.5 bohr{sup −1} for the range-separation parameter usually used for molecular systems is also a reasonable choice for solids. Overall, these range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVDZ.

  8. Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections

    CERN Document Server

    Wang, Chih-Wei; Chai, Jeng-Da

    2016-01-01

    We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock (HF) exchange at both zero and infinite interelectronic distances, wherein three SLC hybrid density functionals with the D3 dispersion corrections (SLC-LDA-D3, SLC-PBE-D3, and SLC-B97-D3) are developed. SLC-PBE-D3 and SLC-B97-D3 are shown to be accurate for a very diverse range of applications, such as core ionization and excitation energies, thermochemistry, kinetics, noncovalent interactions, dissociation of symmetric radical cations, vertical ionization potentials, vertical electron affinities, fundamental gaps, and valence, Rydberg, and long-range charge-transfer excitation energies. Relative to omegaB97X-D, SLC-B97-D3 provides significant improvement for core ionization and excitation energies and noticeable improvement for the self-interaction, asymptote, energy-gap, and charge-transfer problems, while performing similarly for thermochemistry, kinetics, and noncovalent interactions.

  9. A hybrid density functional view of native vacancies in gallium nitride.

    Science.gov (United States)

    Gillen, Roland; Robertson, John

    2013-10-09

    We investigated the transition energy levels of the vacancy defects in gallium nitride by means of a hybrid density functional theory approach (DFT). We show that, in contrast to predictions from a recent study on the level of purely local DFT, the inclusion of screened exchange stabilizes the triply positive charge state of the nitrogen vacancy for Fermi energies close to the valence band. On the other hand, the defect levels associated with the negative charge states of the nitrogen vacancy hybridize with the conduction band and turn out to be energetically unfavorable, except for high n-doping. For the gallium vacancy, the increased magnetic splitting between up-spin and down-spin bands due to stronger exchange interactions in sX-LDA pushes the defect levels deeper into the band gap and significantly increases the associated charge transition levels. Based on these results, we propose the ϵ(0| - 1) transition level as an alternative candidate for the yellow luminescence in GaN.

  10. A hybrid density functional study on the electron and hole trap states in anatase titanium dioxide.

    Science.gov (United States)

    Yamamoto, Takenori; Ohno, Takahisa

    2012-01-14

    We present a theoretical study on electron and hole trap states in the bulk and (001) surface of anatase titanium dioxide using screened hybrid density functional calculations. In both the bulk and surface, calculations suggest that the neutral and ionized oxygen vacancies are possible electron traps. The doubly ionized oxygen vacancy is the most stable in the bulk, and is a candidate for a shallow donor in colorless anatase crystals. The hole trap states are localized at oxygen anions in both the bulk and surface. The self-trapped electron centered at a titanium cation cannot be produced in the bulk, but can be formed at the surface. The electron trap level at the surface oxygen vacancy is consistent with observations by photoelectron spectroscopy. The optical absorptions and luminescence in UV-irradiated anatase nanoparticles are found to come from the surface self-trapped hole and the surface oxygen vacancy.

  11. Lower hybrid counter current drive for edge current density modification in DIII-D

    Energy Technology Data Exchange (ETDEWEB)

    Fenstermacher, M.E.; Nevins, W.M. [Lawrence Livermore National Lab., CA (US); Porkolab, M.; Bonoli, P.T. [Massachusetts Inst. of Technology, Cambridge, MA (US). Plasma Fusion Center; Harvey, R.W. [General Atomics, San Diego, CA (US)

    1993-07-01

    Each of the Advanced Tokamak operating modes in DIII-D is thought to have a distinctive current density profile. So far these modes have only been achieved transiently through experiments which ramp the plasma current and shape. Extension of these modes to steady state requires non-inductive current profile control, e.g. with lower hybrid current drive (LHCD). Calculations of LHCD have been done for DIII-D using the ACCOME and CQL3D codes, showing that counter driven current at the plasma edge can cancel some of the undesirable edge bootstrap current and potentially extend the VH-mode. Results are presented for scenarios using 2.45 GHz LH waves launched from both the midplane and off-axis ports. The sensitivity of the results to injected power, n{sub e} and T{sub e}, and launched wave spectrum is also shown.

  12. Non-local model analysis of heat pulse propagation

    Energy Technology Data Exchange (ETDEWEB)

    Iwasaki, Takuya [Interdisciplinary Graduate School of Engineering Sciences, Kyushu Univ., Kasuga, Fukuoka (Japan); Itoh, Sanae-I.; Yagi, Masatoshi

    1998-10-01

    A new theoretical model equation which includes the non-local effect in the heat flux is proposed to study the transient transport phenomena. A non-local heat flux, which is expressed in terms of the integral equation, is superimposed on the conventional form of the heat flux. This model is applied to describe the experimental results from the power switching [Stroth U, et al 1996 Plasma Phys. Control. Fusion 38 1087] and the power modulation experiments [Giannone L, et al 1992 Nucl. Fusion 32 1985] in the W7-AS stellarator. A small fraction of non-local component in the heat flux is found to be very effective in modifying the response against an external modulation. The transient feature of the transport property, which are observed in the response of heat pulse propagation, are qualitatively reproduced by the transport simulations based on this model. A possibility is discussed to determine the correlation length of the non-local effect experimentally by use of the results of transport simulations. (author)

  13. Non-linear non-local molecular electrodynamics with nano-optical fields.

    Science.gov (United States)

    Chernyak, Vladimir Y; Saurabh, Prasoon; Mukamel, Shaul

    2015-10-28

    The interaction of optical fields sculpted on the nano-scale with matter may not be described by the dipole approximation since the fields may vary appreciably across the molecular length scale. Rather than incrementally adding higher multipoles, it is advantageous and more physically transparent to describe the optical process using non-local response functions that intrinsically include all multipoles. We present a semi-classical approach for calculating non-local response functions based on the minimal coupling Hamiltonian. The first, second, and third order response functions are expressed in terms of correlation functions of the charge and the current densities. This approach is based on the gauge invariant current rather than the polarization, and on the vector potential rather than the electric and magnetic fields.

  14. New class of two-dimensional bimetallic nanoplatelets for high energy density and electrochemically stable hybrid supercapacitors

    DEFF Research Database (Denmark)

    Liu, Zhiting; Ma, Peng; Ulstrup, Jens

    2017-01-01

    Currently, the application of supercapacitors (SCs) in portable electronic devices and vehicles is limited by their low energy density. Developing high-energy density SCs without sacrificing their advantages, such as their long-term stability and high power density, has thus become an increasing...... and a 96.1% retention of the initial capacitance over 5,000 cycles. We exploited the novel 2D nanoplatelets as cathode materials to assemble a hybrid SC for full-cell tests. The resulting SCs operated in a wide potential window of 0 - 1.7 V, exhibited a high energy density over 50 Wh·kg-1, and sustained...

  15. Theoretical investigation of pressure-induced structural transitions in americium using GGA+U and hybrid density functional theory methods

    DEFF Research Database (Denmark)

    Verma, Ashok K.; Modak, P.; Sharma, Surinder M.;

    2013-01-01

    First-principles calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbital-dependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYB-DFT) methods to investigate various ground state properties...... spectrum at ambient pressure relate, for some parameter choices, well to peak positions in the calculated density of states function of Am-I....

  16. Effects of Plant Density and Nitrogen Application Rate on Grain Yield and Nitrogen Uptake of Super Hybrid Rice

    Institute of Scientific and Technical Information of China (English)

    LIN Xian-qing; ZHU De-feng; CHEN Hui-zhe; ZHANG Yu-ping

    2009-01-01

    The nitrogen uptake, yield and its components for two super-high-yielding hybrid rice combinations, Guodao 6 and Eryou 7954 were investigated under different plant densities (15, 18, and 21 plants/m2) and different nitrogen application rates (120, 150, 180, and 210 kg/hm2). The experiment was conducted on loam soil during 2004-2006 at the experimental farm of the China National Rice Research Institute in Hangzhou, China. In these years, the two hybrid rice clearly showed higher yield at a plant density of 15 plants/m2 with a nitrogen application rate of 180 kg/hm2. Guodao 6 produced an average grain yield of 10 215.6 kg/hm2 across the three years, while the yield of Eryou 7954 was 9 633.0 kg/hm2. With fewer plants per unit-area and larger plants in the plots, the two hybrid rice produced more panicles per plant in three years. The highest nitrogen uptake of the two hybrid rice was at a plant density of 15 plants/m2 with a nitrogen application rate of 180 kg/hm2. Further increasing nitrogen application rate was not advantageous for nitrogen uptake in super-high-yielding rice under the same plant density.

  17. Hybrid propulsion with highest electric power density for the ML 450 BlueHYBRID; Hybridantrieb mit hoechster elektrischen Leistungsdichte fuer den ML 450 BlueHYBRID

    Energy Technology Data Exchange (ETDEWEB)

    Weiss, Michael; Armstrong, Neil; Schenk, Juergen; Nietfeld, Franz; Inderka, Robert [Daimler AG, Stuttgart (Germany)

    2009-07-01

    The ML 450 BlueHYBRID is an elementary milestone in the strategy to the sustainable mobility at Daimler AG (Stuttgart, Federal Republic of Germany). This hybrid system based on the current M-class and is equipped with the innovative Two-Mode-Hybrid-System AHS-C with two high speed electrical engines. The entire propulsion system, the battery and power electronics and the strategy of operation particularly developed for this vehicle integrally provide for a significant reduction of consumption and emission. At the same time, the comfort of the total vehicle increases. In the ML 450 BlueHYBRID, a high volt battery on basis of nickel metal hydride is used. This battery consists of an extremely compact building method and enables an optimal packaging in the vehicle. For the first time, the cooling is performed with a liquid. This enables a stable operation in all situations. For the first time, the cooling takes place with a liquid and enables a stable enterprise in all situations. In connection with the AHS-C Two-Mode-Hybrid system, the battery system enables all hybrid-specific operation conditions such as a purely electrical tour, engine start stop, recupation, boosting. The ML 450 BlueHYBRID serially is produced in Tuscaloose (Alabama, USA). The manufacturing of the hybrid vehicle completely is integrated in the operation of work and is based on the existing serial production plants with hybrid-specific supplements and adjustments in assembly stations.

  18. Understanding quantum non-locality through pseudo-telepathy game

    Science.gov (United States)

    Kunkri, Samir

    2006-11-01

    Usually by quantum non-locality we mean that quantum mechanics can not be replaced by local realistic theory. On the other hand this nonlocal feature of quantum mechanics can not be used for instantaneous communication and hence it respect Einstein's special theory of relativity. But still it is not trivial as proved by various quantum information processing using entangled states. Recently there have been studies of hypothetical non-local system again respecting no-signalling which is beyond quantum mechanics. Here we study the power of such a hypothetical nonlocal box first suggested by Popescu et.al. in the context of recently suggested pseudo-telepathy game constructed from a Kochen-Specker set.

  19. Non-Local Signal in Quasi-2DEG of LAO/STO

    Science.gov (United States)

    Jin, Mi-Jin; Moon, Seon Young; Modepalli, Vijayakumar; Jo, Junhyeon; Park, Jungmin; Baek, Seung-Hyub; Yoo, Jung-Woo

    2015-03-01

    Electron gas arizen at the insulating oxide interfaces exhibits high electron mobility, tunable carrier densities and related unique behaviors such as coexistence of superconductivity and ferromagnetism, Kondo resistance, etc. Itinerant electrons at the oxide hetero-interface are predicted to have long spin diffusion length, while they are under the relatively strong Rashba-type spin orbit coupling due to inversion symmetry breaking. We studied non-local spin signal induced by spin orbit coupling with additional gate-controlled Rashba field in quasi-2DEG of LaAlO3/SrTiO (LAO/STO) interface. We fabricated simple hall-bar like geometry to measure non-local signal with the variation of channel length (2 ~ 10 μm). Cleaned sample was patterned using e-beam lithography and reactive ion etching followed by oxygen treatment to anneal out oxygen vacancies. When an electric current flows one line of the hall bar structure, spin orbit coupling will induce the current flow away from the source current channel via spin hall and inverse spin hall effects. The non-local signals were studied under different angles of magnetic field and the variation of applied gate voltage. This work was supported by a grant from (No. 1.140092.01) funded by the Ulsan National Institute of Science and Technology.

  20. A histories perspective on characterising quantum non-locality

    CERN Document Server

    Dowker, Fay; Wallden, Petros

    2013-01-01

    We introduce a framework for studying non-locality and contextuality inspired by the path integral formulation of quantum theory. We prove that the existence of a strongly positive joint quantum measure -- the quantum analogue of a joint probability measure -- on a set of experimental probabilities implies the Navascues-Pironio-Acin (NPA) condition $Q^1$ and is implied by the stronger NPA condition $Q^{1+AB}$. A related condition is shown to be equivalent to $Q^{1+AB}$.

  1. Ground state solutions for non-local fractional Schrodinger equations

    Directory of Open Access Journals (Sweden)

    Yang Pu

    2015-08-01

    Full Text Available In this article, we study a time-independent fractional Schrodinger equation with non-local (regional diffusion $$ (-\\Delta^{\\alpha}_{\\rho}u + V(xu = f(x,u \\quad \\text{in }\\mathbb{R}^{N}, $$ where $\\alpha \\in (0,1$, $N > 2\\alpha$. We establish the existence of a non-negative ground state solution by variational methods.

  2. Non-local gravity with a Weyl-square term

    CERN Document Server

    Cusin, Giulia; Maggiore, Michele; Mancarella, Michele

    2016-01-01

    Recent work has shown that modifications of General Relativity based on the addition of a non-local term $R\\,\\Box^{-2}R$ produce a dynamical model of dark energy, which is cosmologically viable both at the background level and at the level of cosmological perturbations. We explore a more general class of models based on the addition of terms proportional to $R_{\\mu\

  3. Non-local flow effects on bedform dynamics

    Science.gov (United States)

    Perron, J. Taylor; Kao, Justin; Myrow, Paul

    2013-04-01

    Bedform patterns are sensitive recorders of feedbacks among bed topography, fluid flow, and sediment transport. Some of the most important feedbacks are local. For example, evolution models based on simple flow parameterizations that only incorporate local bed height can reproduce some of the essential features of bedform evolution, including bedform growth and migration. However, non-local effects can also be critically important. For example, field and laboratory measurements have shown that the spacing of most sand ripples generated by wave-driven oscillatory flows is linearly proportional to the amplitude of the flow oscillation, implying that fluid stress and sediment transport at a given location depend on upstream features that perturb the flow. A model that fully captures the coupling of flow and bedform evolution must include such effects, but it is not clear how detailed the description of the flow must be to reproduce the most important aspects of bedform evolution. To account for the most significant non-local flow effects without resorting to a coupled hydrodynamic model, we propose an approximation in which the bed shear stress is expressed as a convolution of the bed topography with a kernel that includes both local effects, such as acceleration over bumps, and non-local effects, such as flow separation and re-attachment. Two-dimensional flow simulations demonstrate that a single, generic kernel gives a good approximation of shear stress over a wide range of bed profiles under oscillatory and some combined flows. Incorporating this approximation into a simple bedform evolution model, we show that non-local effects are required to reproduce the characteristic transient patterns that emerge as wave ripples respond to changes in the flow, which we have documented with time-lapse imagery of laboratory wave tank experiments. We then show how this result informs interpretations of two-dimensional wave ripple patterns preserved in the geologic record.

  4. Critical thresholds in flocking hydrodynamics with non-local alignment.

    Science.gov (United States)

    Tadmor, Eitan; Tan, Changhui

    2014-11-13

    We study the large-time behaviour of Eulerian systems augmented with non-local alignment. Such systems arise as hydrodynamic descriptions of agent-based models for self-organized dynamics, e.g. Cucker & Smale (2007 IEEE Trans. Autom. Control 52, 852-862. (doi:10.1109/TAC.2007.895842)) and Motsch & Tadmor (2011 J. Stat. Phys. 144, 923-947. (doi:10.1007/s10955-011-0285-9)) models. We prove that, in analogy with the agent-based models, the presence of non-local alignment enforces strong solutions to self-organize into a macroscopic flock. This then raises the question of existence of such strong solutions. We address this question in one- and two-dimensional set-ups, proving global regularity for subcritical initial data. Indeed, we show that there exist critical thresholds in the phase space of the initial configuration which dictate the global regularity versus a finite-time blow-up. In particular, we explore the regularity of non-local alignment in the presence of vacuum.

  5. Positive cosmological constant, non-local gravity and horizon entropy

    Energy Technology Data Exchange (ETDEWEB)

    Solodukhin, Sergey N., E-mail: Sergey.Solodukhin@lmpt.univ-tours.fr [Laboratoire de Mathematiques et Physique Theorique, Universite Francois-Rabelais Tours, Federation Denis Poisson - CNRS, Parc de Grandmont, 37200 Tours (France)

    2012-08-21

    We discuss a class of (local and non-local) theories of gravity that share same properties: (i) they admit the Einstein spacetime with arbitrary cosmological constant as a solution; (ii) the on-shell action of such a theory vanishes and (iii) any (cosmological or black hole) horizon in the Einstein spacetime with a positive cosmological constant does not have a non-trivial entropy. The main focus is made on a recently proposed non-local model. This model has two phases: with a positive cosmological constant {Lambda}>0 and with zero {Lambda}. The effective gravitational coupling differs essentially in these two phases. Generalizing the previous result of Barvinsky we show that the non-local theory in question is free of ghosts on the background of any Einstein spacetime and that it propagates a standard spin-2 particle. Contrary to the phase with a positive {Lambda}, where the entropy vanishes for any type of horizon, in an Einstein spacetime with zero cosmological constant the horizons have the ordinary entropy proportional to the area. We conclude that, somewhat surprisingly, the presence of any, even extremely tiny, positive cosmological constant should be important for the proper resolution of the entropy problem and, possibly, the information puzzle.

  6. Positive cosmological constant, non-local gravity and horizon entropy

    Science.gov (United States)

    Solodukhin, Sergey N.

    2012-08-01

    We discuss a class of (local and non-local) theories of gravity that share same properties: (i) they admit the Einstein spacetime with arbitrary cosmological constant as a solution; (ii) the on-shell action of such a theory vanishes and (iii) any (cosmological or black hole) horizon in the Einstein spacetime with a positive cosmological constant does not have a non-trivial entropy. The main focus is made on a recently proposed non-local model. This model has two phases: with a positive cosmological constant Λ>0 and with zero Λ. The effective gravitational coupling differs essentially in these two phases. Generalizing the previous result of Barvinsky we show that the non-local theory in question is free of ghosts on the background of any Einstein spacetime and that it propagates a standard spin-2 particle. Contrary to the phase with a positive Λ, where the entropy vanishes for any type of horizon, in an Einstein spacetime with zero cosmological constant the horizons have the ordinary entropy proportional to the area. We conclude that, somewhat surprisingly, the presence of any, even extremely tiny, positive cosmological constant should be important for the proper resolution of the entropy problem and, possibly, the information puzzle.

  7. Positive cosmological constant, non-local gravity and horizon entropy

    CERN Document Server

    Solodukhin, Sergey N

    2012-01-01

    We discuss a class of (local and non-local) theories of gravity that share same properties: i) they admit the Einstein spacetime with arbitrary cosmological constant as a solution; ii) the on-shell action of such a theory vanishes and iii) any (cosmological or black hole) horizon in the Einstein spacetime with a positive cosmological constant does not have a non-trivial entropy. The main focus is made on a recently proposed non-local model. This model has two phases: with a positive cosmological constant $\\Lambda>0$ and with zero $\\Lambda$. The effective gravitational coupling differs essentially in these two phases. Generalizing the previous result of Barvinsky we show that the non-local theory in question is free of ghosts on the background of any Einstein spacetime and that it propagates a standard spin-2 particle. Contrary to the phase with a positive $\\Lambda$, where the entropy vanishes for any type of horizon, in an Einstein spacetime with zero cosmological constant the horizons have the ordinary entro...

  8. Studies of challenge in lower hybrid current drive capability at high density regime in experimental advanced superconducting tokamak

    Science.gov (United States)

    Ding, B. J.; Li, M. H.; Li, Y. C.; Wang, M.; Liu, F. K.; Shan, J. F.; Li, J. G.; Wan, B. N.; Wan

    2017-02-01

    Aiming at a fusion reactor, two issues must be solved for the lower hybrid current drive (LHCD), namely good lower hybrid wave (LHW)-plasma coupling and effective current drive at high density. For this goal, efforts have been made to improve LHW-plasma coupling and current drive capability at high density in experimental advanced superconducting tokamak (EAST). LHW-plasma coupling is improved by means of local gas puffing and gas puffing from the electron side is taken as a routine way for EAST to operate with LHCD. Studies of high density experiments suggest that low recycling and high lower hybrid (LH) frequency are preferred for LHCD experiments at high density, consistent with previous results in other machines. With the combination of 2.45 GHz and 4.6 GHz LH waves, a repeatable high confinement mode plasma with maximum density up to 19~\\text{m}-3$ was obtained by LHCD in EAST. In addition, in the first stage of LHCD cyclic operation, an alternative candidate for more economical fusion reactors has been demonstrated in EAST and further work will be continued.

  9. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

    Science.gov (United States)

    Hussain, Tanveer; Maark, Tuhina Adit; Pathak, Biswarup; Ahuja, Rajeev

    2013-10-01

    This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs) by means of hybrid density functional theory (PBE0). On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM's. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.

  10. Lower hybrid current drive for edge current density modification in DIII-D: Final status report

    Energy Technology Data Exchange (ETDEWEB)

    Fenstermacher, M.E. [Lawrence Livermore National Lab., CA (United States); Porkolab, M. [Massachusetts Inst. of Tech., Cambridge, MA (United States). Plasma Fusion Center

    1993-08-04

    Application of Lower Hybrid (LH) Current Drive (CD) in the DIII-D tokamak has been studied at LLNL, off and on, for several years. The latest effort began in February 1992 in response to a letter from ASDEX indicating that the 2.45 GHz, 3 MW system there was available to be used on another device. An initial assessment of the possible uses for such a system on DIII-D was made and documented in September 1992. Multiple meetings with GA personnel and members of the LH community nationwide have occurred since that time. The work continued through the submission of the 1995 Field Work Proposals in March 1993 and was then put on hold due to budget limitations. The purpose of this document is to record the status of the work in such a way that it could fairly easily be restarted at a future date. This document will take the form of a collection of Appendices giving both background and the latest results from the FY 1993 work, connected by brief descriptive text. Section 2 will describe the final workshop on LHCD in DIII-D held at GA in February 1993. This was an open meeting with attendees from GA, LLNL, MIT and PPPL. Summary documents from the meeting and subsequent papers describing the results will be included in Appendices. Section 3 will describe the status of work on the use of low frequency (2.45 GHZ) LH power and Parametric Decay Instabilities (PDI) for the special case of high dielectric in the edge regions of the DIII-D plasma. This was one of the critical issues identified at the workshop. Other potential issues for LHCD in the DIII-D scenarios are: (1) damping of the waves on fast ions from neutral beam injection, (2) runaway electrons in the low density edge plasma, (3) the validity of the WKB approximation used in the ray-tracing models in the steep edge density gradients.

  11. Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride

    CERN Document Server

    Diaconu, C V; Doll, J D; Freeman, D L; Diaconu, Cristian V.; Cho, Art E.; Freeman, David L.

    2004-01-01

    In the present work we investigate the adequacy of broken-symmetry (BS) unrestricted (U) density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as model for larger bare and hydrogenated nickel cluster calculations. We use three hybrid functionals: B3LYP, Becke98, and FSLYP (50% Hartree-Fock and 50% Slater exchange and LYP correlation functional) with two basis sets: all-electron (AE) Wachters+f basis set and Stuttgart RSC effective core potential (ECP) and basis set. We find that, overall, B3LYP functional with Wachters+f AE basis set performs best, with only 1.3% root-mean-square (RMS) deviation from experiment, followed by Becke98/AE and B3LYP/ECP, with RMS deviation from experimental value of 2.5% and 2.7%, respectively. We also find that for Ni dimer, the spin-projection for the broken-symmetry unrestricted singlet states changes the ordering of the states, but the splittings are less than 10 meV. All our calculations predict a (delta)(delta)-hole g...

  12. A screened hybrid density functional study on energetic complexes: cobalt, nickel and copper carbohydrazide perchlorates.

    Science.gov (United States)

    Huang, Huisheng; Zhang, Tonglai; Zhang, Jianguo; Wang, Liqiong

    2010-07-15

    The molecular geometry, electronic structure, infrared spectra and thermochemical properties of cobalt and nickel tris(carbohydrazide) perchlorates (CoCP and NiCP) as well as copper bis(carbohydrazide) perchlorate (CuCP) were investigated using the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density functional. The results show that both perchlorate ions coordinate with the copper atom, and the interactions between copper and perchlorate are ionic, whereas all the metal-carbohydrazide interactions are covalent. Due to the delocalization from the sigma(N-H) bond orbital to the n*(M) antibond orbital, the amino stretching vibrations of these complexes show considerable red-shift compared with those of free carbohydrazide ligand. The calculated heats of reaction and formation indicate that the formations of these complexes are exothermic, and the order of their thermal stability is NiCP>CoCP>CuCP. These agree well with the experimental results. Finally, we find that there is a relationship between the energy gap and impact sensitivity.

  13. Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

    Science.gov (United States)

    Falk von Rudorff, Guido; Jakobsen, Rasmus; Rosso, Kevin M.; Blumberger, Jochen

    2016-10-01

    The atom-scale characterisation of interfaces between transition metal oxides and liquid water is fundamental to our mechanistic understanding of diverse phenomena ranging from crystal growth to biogeochemical transformations to solar fuel production. Here we report on the results of large-scale hybrid density functional theory-based molecular dynamics simulations for the hematite(001)-liquid water interface. A specific focus is placed on understanding how different terminations of the same surface influence surface solvation. We find that the two dominant terminations for the hematite(001) surface exhibit strong differences both in terms of the active species formed on the surface and the strength of surface solvation. According to present simulations, we find that charged oxyanions (-O-) and doubly protonated oxygens (-OH2+ ) can be formed on the iron terminated layer via autoionization of neutral -OH groups. No such charged species are found for the oxygen terminated surface. In addition, the missing iron sublayer in the iron terminated surface strongly influences the solvation structure, which becomes less well ordered in the vicinity of the interface. These pronounced differences are likely to affect the reactivity of the two surface terminations, and in particular the energetics of excess charge carriers at the surface.

  14. Rare Earth Interstitials in Ge: A Hybrid Density Functional Theory Study

    Science.gov (United States)

    Igumbor, E.; Andrew, R. C.; Meyer, W. E.

    2017-02-01

    In this work, the results of density functional theory calculations for rare earth (Ce, Pr, Eu, and Er) interstitials in Ge are presented. We employed the hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE06) for all the calculations. We calculated the formation energies and charge state transition levels for the tetrahedral (T) and hexagonal (H) configurations of the Ce, Pr, Eu, and Er interstitials in Ge. While for the T configuration, the charge states of the Ce and Pr did not induce any thermodynamic accessible transition state level within the band gap of Ge, for both the T and H configurations the Eu and Er interstitials in Ge induce deep levels in the band gap. The H configuration of the Ce interstitial in Ge induces a shallow donor level at 0.03 eV below the conduction band. The Eu interstitial exhibits negative-U properties for the (+2/-2) transition level and the Er interstitial displays characteristics of charge state controlled metastability.

  15. Non-local effects in a stratified glow discharge with dust particles

    Energy Technology Data Exchange (ETDEWEB)

    Sukhinin, G I; Fedoseev, A V [Institute of Thermophysics SB RAS, Lavrentyev Ave., 1, Novosibirsk, 630090 (Russian Federation); Ramazanov, T S; Amangaliyeva, R Zh; Dosbalayev, M K; Jumabekov, A N [Institute of Experimental and Theoretical Physics, Al Farabi Kazakh National University, Tole Bi, 96a, Almaty, 050012 (Kazakhstan)], E-mail: fedoseev@itp.nsc.ru

    2008-12-21

    The work is aimed at describing non-local effects in the positive column of a low-pressure stratified dc glow discharge in argon with dust particles in a vertical cylindrical discharge tube. Numerical calculations of plasma parameters in the axis of the discharge tube were performed with the help of a hybrid model based on the solution of a non-local Boltzmann equation for electron energy distribution function (EEDF). Axial distributions of optical emission from striations with dust particles were measured experimentally. Negatively charged dust particles in a low-pressure stratified gas discharge should levitate at the anode-side branch of an electric field distribution above its maximum. At the same time the experiments showed that the dust particles levitate at the cathode side of a stratum. This paradox is explained by the fact that in a low-pressure striated discharge the optical emission distribution is displaced relative to the electric field distribution that was shown both by numerical simulations and experimental measurements.

  16. Regularity for solutions of non local parabolic equations

    CERN Document Server

    Lara, Héctor A Chang

    2011-01-01

    We study the regularity of solutions of parabolic fully nonlinear nonlocal equations. We proof $C^\\a$ regularity in space and time and for translation invariant equations and under different assumptions on the kernels $C^{1,\\a}$ in space and time regularity. The proofs rely on a weak parabolic ABP inspired in recent work done by L. Silvestre and the classic ideas of K. Tso and L. Wang. Our results remain uniform as $\\s\\to2$ allowing us to understand the non local theory as an extension to the classical one.

  17. Soft Matrix Elements in Non-local Chiral Quark Model

    CERN Document Server

    Kotko, Piotr

    2009-01-01

    Using non-local chiral quark model and currents satisfying Ward-Takahashi identities we analyze Distribution Amplitudes (DA) of photon and pion-to-photon Transition Distribution Amplitudes (TDA) in the low energy regime. Photon DA's are calculated analytically up to twist-4 and reveal several interesting features of photon structure. TDA's calculated in the present model satisfy polynomiality condition. Normalization of vector TDA is fixed by the axial anomaly. We also compute relevant form factors and compare them with existing data. Axial form factor turns out to be much lower then the vector one, what indeed is seen in the experimental data.

  18. Opacity Calculations for Non-Local Thermodynamic Equilibrium Mixtures

    Institute of Scientific and Technical Information of China (English)

    吴泽清; 韩国兴; 逄锦桥

    2002-01-01

    Based on the average atom model, a non-local thermodynamic equilibrium (non-LTE) model is developed to calculate opacity for mixtures. This model could be applied to high-Z problems. The mean ionization degrees of SiO2 of the present calculation are slightly higher compared with another model for mixtures. As an example, the opacity of Au and Nd mixture is calculated. The results show concrete non-LTE effects and the increase in opacity of the mixture is shown clearly.

  19. Dynamical quenching with non-local alpha and downward pumping

    CERN Document Server

    Brandenburg, A; Käpylä, P J

    2014-01-01

    In light of new results, the one-dimensional mean-field dynamo model of Brandenburg & Kapyla (2007) with dynamical quenching and a nonlocal Babcock-Leighton alpha effect is re-examined for the solar dynamo. We extend the one-dimensional model to include the effects of turbulent downward pumping (Kitchatinov & Olemskoy 2011), and to combine dynamical quenching with shear. We use both the conventional dynamical quenching model of Kleeorin & Ruzmaikin (1982) and the alternate one of Hubbard & Brandenburg (2011), and confirm that with varying levels of non-locality in the alpha effect, and possibly shear as well, the saturation field strength can be independent of the magnetic Reynolds number.

  20. Specific heat of a non-local attractive Hubbard model

    Energy Technology Data Exchange (ETDEWEB)

    Calegari, E.J., E-mail: eleonir@ufsm.br [Laboratório de Teoria da Matéria Condensada, Departamento de Física, UFSM, 97105-900, Santa Maria, RS (Brazil); Lobo, C.O. [Laboratório de Teoria da Matéria Condensada, Departamento de Física, UFSM, 97105-900, Santa Maria, RS (Brazil); Magalhaes, S.G. [Instituto de Física, Universidade Federal Fluminense, Av. Litorânea s/n, 24210, 346, Niterói, Rio de Janeiro (Brazil); Chaves, C.M.; Troper, A. [Centro Brasileiro de Pesquisas Físicas, Rua Xavier Sigaud 150, 22290-180, Rio de Janeiro, RJ (Brazil)

    2013-10-01

    The specific heat C(T) of an attractive (interaction G<0) non-local Hubbard model is investigated within a two-pole approximation that leads to a set of correlation functions, which play an important role as a source of anomalies as the pseudogap. For a giving range of G and n{sub T} (where n{sub T}=n{sub ↑}+n{sub ↓}), the specific heat as a function of the temperature presents a two peak structure. Nevertehelesss, the presence of a pseudogap eliminates the two peak structure. The effects of the second nearest-neighbor hopping on C(T) are also investigated.

  1. Entangling capacities of noisy non-local Hamiltonians

    CERN Document Server

    Bandyopadhyay, S; Bandyopadhyay, Somshubhro; Lidar, Daniel A.

    2003-01-01

    We show that intrinsic Gaussian fluctuations in system control parameters impose limits on the ability of non-local (exchange) Hamiltonians to generate entanglement in the presence of mixed initial states. We find three equivalence classes. For the Ising and XYZ models there are qualitatively distinct sharp entanglement-generation transitions, while the class of Heisenberg, XY, and XXZ Hamiltonians is capable of generating entanglement for any finite noise level. Our findings imply that exchange Hamiltonians are surprisingly robust in their ability to generate entanglement in the presence of noise, thus potentially reducing the need for quantum error correction.

  2. Fast Non-Local Means Algorithm Based on Krawtchouk Moments

    Institute of Scientific and Technical Information of China (English)

    吴一全; 戴一冕; 殷骏; 吴健生

    2015-01-01

    Non-local means (NLM)method is a state-of-the-art denoising algorithm, which replaces each pixel with a weighted average of all the pixels in the image. However, the huge computational complexity makes it impractical for real applications. Thus, a fast non-local means algorithm based on Krawtchouk moments is proposed to improve the denoising performance and reduce the computing time. Krawtchouk moments of each image patch are calculated and used in the subsequent similarity measure in order to perform a weighted averaging. Instead of computing the Euclid-ean distance of two image patches, the similarity measure is obtained by low-order Krawtchouk moments, which can reduce a lot of computational complexity. Since Krawtchouk moments can extract local features and have a good anti-noise ability, they can classify the useful information out of noise and provide an accurate similarity measure. Detailed experiments demonstrate that the proposed method outperforms the original NLM method and other moment-based methods according to a comprehensive consideration on subjective visual quality, method noise, peak signal to noise ratio (PSNR), structural similarity (SSIM) index and computing time. Most importantly, the proposed method is around 35 times faster than the original NLM method.

  3. Axonal diameter and density estimated with 7-Tesla hybrid diffusion imaging in transgenic Alzheimer rats

    Science.gov (United States)

    Daianu, Madelaine; Jacobs, Russell E.; Town, Terrence; Thompson, Paul M.

    2016-03-01

    Diffusion-weighted MR imaging (DWI) is a powerful tool to study brain tissue microstructure. DWI is sensitive to subtle changes in the white matter (WM), and can provide insight into abnormal brain changes in diseases such as Alzheimer's disease (AD). In this study, we used 7-Tesla hybrid diffusion imaging (HYDI) to scan 3 transgenic rats (line TgF344-AD; that model the full clinico-pathological spectrum of the human disease) ex vivo at 10, 15 and 24 months. We acquired 300 DWI volumes across 5 q-sampling shells (b=1000, 3000, 4000, 8000, 12000 s/mm2). From the top three b-value shells with highest signal-to-noise ratios, we reconstructed markers of WM disease, including indices of axon density and diameter in the corpus callosum (CC) - directly quantifying processes that occur in AD. As expected, apparent anisotropy progressively decreased with age; there were also decreases in the intra- and extra-axonal MR signal along axons. Axonal diameters were larger in segments of the CC (splenium and body, but not genu), possibly indicating neuritic dystrophy - characterized by enlarged axons and dendrites as previously observed at the ultrastructural level (see Cohen et al., J. Neurosci. 2013). This was further supported by increases in MR signals trapped in glial cells, CSF and possibly other small compartments in WM structures. Finally, tractography detected fewer fibers in the CC at 10 versus 24 months of age. These novel findings offer great potential to provide technical and scientific insight into the biology of brain disease.

  4. Surface density dependence of PCR amplicon hybridization on PNA/DNA probe layers

    DEFF Research Database (Denmark)

    Yao, Danfeng; Kim, Junyoung; Yu, Fang

    2005-01-01

    at an intermediate sodium concentration (approximately 100 mM). These effects were mainly ascribed to the electrostatic cross talk among the hybridized DNA molecules and the secondary structure of PCR amplicons. For the negatively charged DNA probes, the hybridization reaction was subjected additionally to the DNA...

  5. Density Functional Theory Simulations of Semiconductors for Photovoltaic Applications: Hybrid Organic-Inorganic Perovskites and III/V Heterostructures

    Directory of Open Access Journals (Sweden)

    Jacky Even

    2014-01-01

    Full Text Available Potentialities of density functional theory (DFT based methodologies are explored for photovoltaic materials through the modeling of the structural and optoelectronic properties of semiconductor hybrid organic-inorganic perovskites and GaAs/GaP heterostructures. They show how the properties of these bulk materials, as well as atomistic relaxations, interfaces, and electronic band-lineups in small heterostructures, can be thoroughly investigated. Some limitations of available standard DFT codes are discussed. Recent improvements able to treat many-body effects or based on density-functional perturbation theory are also reviewed in the context of issues relevant to photovoltaic technologies.

  6. Infrared-actuated recovery of polyurethane filled by reduced graphene oxide/carbon nanotube hybrids with high energy density.

    Science.gov (United States)

    Feng, Yiyu; Qin, Mengmeng; Guo, Haiqiang; Yoshino, Katsumi; Feng, Wei

    2013-11-13

    Optically actuated shape recovery materials receive much interest because of their great ability to control the creation of mechanical motion remotely and precisely. An infrared (IR) triggered actuator based on shape recovery was fabricated using polyurethane (TPU) incorporated by sulfonated reduced graphene oxide (SRGO)/sulfonated carbon nanotube (SCNT) hybrid nanofillers. Interconnected SRGO/SCNT hybrid nanofillers at a low weight loading of 1% dispersed in TPU showed good IR absorption and improved the crystallization of soft segments for a large shape deformation. The output force, energy density and recovery time of IR-triggered actuators were dependent on weight ratios of SRGO to SCNT (SRGO:SCNT). TPU nanocomposites filled by a hybrid nanofiller with SRGO:SCNT of 3:1 showed the maximum IR-actuated stress recovery of lifting a 107.6 g weight up 4.7 cm in 18 s. The stress recovery delivered a high energy density of 0.63 J/g and shape recovery force up to 1.2 MPa due to high thermal conductivity (1.473 W/mK) and Young's modulus of 23.4 MPa. Results indicate that a trade-off between the stiffness and efficient heat transfer controlled by synergistic effect between SRGO and SCNT is critical for high mechanical power output of IR-triggered actuators. IR-actuated shape recovery of SRGO/SCNT/TPU nanocomposites combining high energy density and output forces can be further developed for advanced optomechanical systems.

  7. Diallel analyze of yield and progress of the severity of leaf diseases in maize hybrids in two population density

    Directory of Open Access Journals (Sweden)

    Marcos Ventura Faria

    2015-02-01

    Full Text Available Seven commercial maize hybrids (AS1575, 2B688, Penta, GNZ2004, AG8021, Sprint e P30F53 were intercrossed in a complete diallel, excluded reciprocal, obtaining 21 crosses. The 28 treatments were evaluated in two environments characterized by different densities (62,500 and 90,000 plants ha-1, with the aim of selecting the most promising parents for generating base population to obtain lines. Two experiments were carried out in Guarapuava-PR, at randomized block design with three replications. We estimated the general (GCA and specific (SCA combining abilities for yield and disease severity assessed by the area under the common rust (Puccinia sorghi progress curve (AURPC and the area under the leaf spot (Cercospora zeae-maydis progress curve (AULPC. The effects of GCA and SCA were significant for grain yield and diseases severity in both densities, revealing the importance of both additive and non-additive effects. There GCA x densities interaction was significant only for grain yield. Crossings P30F53 x AG8021 and P30F53 x Penta had negative estimates of SCA for AURPC and AULPC on the environments average. Hybrids GNZ 2004 and P30F53 stood out showing positive GCA for grain yield and negative for AURPC and AULPC in both densities and therefore are recommended for generating base populations for obtaining lines adapted for both densities, conventional and denser plantings, given the current trends in management of maize.

  8. Inflationary magnetogenesis and non-local actions: The conformal anomaly

    CERN Document Server

    El-Menoufi, Basem Kamal

    2015-01-01

    We discuss the possibility of successful magnetogenesis during inflation by employing the one-loop effective action of massless QED. The action is strictly non-local and results from the long distance fluctuations of massless charged particles present at the inflationary scale. Most importantly, it encodes the conformal anomaly of QED which is crucial to avoid the vacuum preservation in classical electromagnetism. In particular, we find a blue spectrum for the magnetic field with spectral index $n_B \\simeq 2 - \\alpha_{\\text{e}}$ where $\\alpha_{\\text{e}}$ depends on both the number of e-folds during inflation as well as the coefficient of the one-loop beta function. In particular, the sign of the beta function has important bearing on the final result. A low reheating temperature is required for the present day magnetic field to be consistent with the lower bound inferred on the field in the intergalactic medium.

  9. Non-Markovian quantum dynamics: local versus non-local

    CERN Document Server

    Chruscinski, Dariusz

    2009-01-01

    We analyze non-Markovian evolution of open quantum systems. It is shown that any dynamical map representing evolution of such a system may be described either by non-local master equation with memory kernel or equivalently by equation which is local in time. Theses two descriptions are complementary: if one is simple the other is quite involved, or even singular, and vice versa. The price one pays for the local approach is that the corresponding generator keeps the memory about the starting point `t_0'. This is the very essence of non-Markovianity. Interestingly, this generator might be highly singular, nevertheless, the corresponding dynamics is perfectly regular. Remarkably, singularities of generator may lead to interesting physical phenomena like revival of coherence or sudden death and revival of entanglement.

  10. On non-local representations of the ageing algebra

    Energy Technology Data Exchange (ETDEWEB)

    Henkel, Malte, E-mail: henkel@lpm.u-nancy.f [Groupe de Physique Statistique, Departement de Physique de la Matiere et des Materiaux, Institut Jean Lamour, Nancy Universite (UMR 7198-CNRS-UHP-INPL-UPVM) B.P. 70239, F-54506 Vandoeuvre les Nancy Cedex (France); Stoimenov, Stoimen [Institute of Nuclear Research and Nuclear Energy, Bulgarian Academy of Sciences, 72 Tsarigradsko chaussee, Blvd., BG-1784 Sofia (Bulgaria)

    2011-06-21

    The ageing algebra is a local dynamical symmetry of many ageing systems, far from equilibrium, and with a dynamical exponent z=2. Here, new representations for an integer dynamical exponent z=n are constructed, which act non-locally on the physical scaling operators. The new mathematical mechanism which makes the infinitesimal generators of the ageing algebra dynamical symmetries, is explicitly discussed for an n-dependent family of linear equations of motion for the order-parameter. Finite transformations are derived through the exponentiation of the infinitesimal generators and it is proposed to interpret them in terms of the transformation of distributions of spatio-temporal coordinates. The two-point functions which transform co-variantly under the new representations are computed, which quite distinct forms for n even and n odd. Depending on the sign of the dimensionful mass parameter, the two-point scaling functions either decay monotonously or in an oscillatory way towards zero.

  11. Non-local means filter for trim statics

    KAUST Repository

    Huang, Yunsong

    2014-08-05

    Structures will be mispositioned across prestack migration gathers in the presence of inaccuracies in the velocity model. Stacking these misaligned gathers runs the risk of destroying important structures in the stacked migration image. To mitigate this problem, we propose a trim statics inspired by the non-local means algorithm originally developed for image denoising. This method differs from the conventional one in two fundamental respects. First, the trim statics are computed by comparing image patches instead of individual image traces. Second, no global pilot trace is needed because only two migration images at a time participate in trim statics and are stacked into one image. A multitude of migration images are stacked recursively in this two-to-one fashion. Tests with a Gulf of Mexico dataset show a noticeable improvement in the feature coherency of the stacked migration image.

  12. Multiple solutions for perturbed non-local fractional Laplacian equations

    Directory of Open Access Journals (Sweden)

    Massimiliano Ferrara

    2013-11-01

    Full Text Available In article we consider problems modeled by the non-local fractional Laplacian equation $$\\displaylines{ (-\\Delta^s u=\\lambda f(x,u+\\mu g(x,u \\quad\\text{in } \\Omega\\cr u=0 \\quad\\text{in } \\mathbb{R}^n\\setminus \\Omega, }$$ where $s\\in (0,1$ is fixed, $(-\\Delta ^s$ is the fractional Laplace operator, $\\lambda,\\mu$ are real parameters, $\\Omega$ is an open bounded subset of $\\mathbb{R}^n$ ($n>2s$ with Lipschitz boundary $\\partial \\Omega$ and $f,g:\\Omega\\times\\mathbb{R}\\to\\mathbb{R}$ are two suitable Caratheodory functions. By using variational methods in an appropriate abstract framework developed by Servadei and Valdinoci [17] we prove the existence of at least three weak solutions for certain values of the parameters.

  13. Opacity calculations for Non-Local-Thermodynamic-Equilibrium plasmas

    Institute of Scientific and Technical Information of China (English)

    PANG Jin-qiao; WU Ze-qing; YAN Jun; HAN Guo-xing

    2004-01-01

    In this paper, we presented a method to calculate the spectral-resolved opacity for Non-Local-Thermodynamic-Equilibrium (non-LTE) plasmas. By solving the rate equations, we get the population. In the rate equations, configuration-averaged rate coefficients are used and the cross sections are calculated based on the first-perturbation theory. Using the detailed configuration accounting with the term structures treated by the unresolved transition array model, we calculated the spectral-resolved opacity of Al plasmas. The results are compared with those of other theoretical models. From the comparison, we can see that the present results fit well with other models for low-Z plasmas. For high-Z plasmas, we will give detailed discussion in the future.

  14. Non-local bias in the halo bispectrum with primordial non-Gaussianity

    CERN Document Server

    Tellarini, Matteo; Tasinato, Gianmassimo; Wands, David

    2015-01-01

    The statistics of large-scale structure in our Universe can discriminate between different scenarios for the origin of primordial density perturbations. Primordial non-Gaussianity can lead to a scale-dependent bias in the density of collapsed halos relative to the underlying matter density. The galaxy power spectrum already provides constraints on local-type primordial non-Gaussianity complementary to those from the cosmic microwave background, while the bispectrum contains additional shape information and has the potential to outperform CMB constraints in future. We develop the bias model for the halo density contrast in the presence of local-type primordial non-Gaussianity, deriving a bivariate expansion up to second order in terms of the local linear matter density contrast and the local gravitational potential in Lagrangian coordinates. We show how the evolution from linear to non-linear matter density introduces the non-local, tidal term in the halo model, while the presence of local-type non-Gaussianity...

  15. Spectroscopic properties of doped and defective semiconducting oxides from hybrid density functional calculations.

    Science.gov (United States)

    Di Valentin, Cristiana; Pacchioni, Gianfranco

    2014-11-18

    , for a more accurate description of the oxide band gap and of the electron localization of the impurity states associated with dopants or defects, we resorted to the use of hybrid functionals (B3LYP), where a portion of exact exchange in the exchange-correlation functional partly corrects for the self-interaction error inherent in DFT. In many cases, the self-interaction correction is very important, and these results can lead to a completely different physical picture than that obtained using local or semilocal functionals. We analyzed the electronic transitions in terms of their transition energy levels, which provided a more accurate comparison with experimental spectroscopic data than Kohn-Sham eigenvalues. The effects of N-doping were similar among the three oxides that we considered. The nature of the impurity state is always localized at the dopant site, which may limit their application in photocatalytic processes. Photocatalytic systems require highly delocalized photoexcited carriers within the material to effectively trigger redox processes at the surface. The nature of the electronic states associated with the oxygen deficiency differed widely in the three investigated oxides. In ZnO1-x and WO3-x the electronic states resemble the typical F-centers in insulating oxides or halides, with the excess electron density localized at the vacancy site. However, TiO2 acts as a reducible oxide, and the removal of neutral oxygen atoms reduced Ti(4+) to Ti(3+).

  16. Carrier density dependence of plasmon-enhanced nonradiative energy transfer in a hybrid quantum well-quantum dot structure.

    Science.gov (United States)

    Higgins, L J; Karanikolas, V D; Marocico, C A; Bell, A P; Sadler, T C; Parbrook, P J; Bradley, A L

    2015-01-26

    An array of Ag nanoboxes fabricated by helium-ion lithography is used to demonstrate plasmon-enhanced nonradiative energy transfer in a hybrid quantum well-quantum dot structure. The nonradiative energy transfer, from an InGaN/GaN quantum well to CdSe/ZnS nanocrystal quantum dots embedded in an ~80 nm layer of PMMA, is investigated over a range of carrier densities within the quantum well. The plasmon-enhanced energy transfer efficiency is found to be independent of the carrier density, with an efficiency of 25% reported. The dependence on carrier density is observed to be the same as for conventional nonradiative energy transfer. The plasmon-coupled energy transfer enhances the QD emission by 58%. However, due to photoluminescence quenching effects an overall increase in the QD emission of 16% is observed.

  17. Improvement in the hydrogen desorption from MgH2 upon transition metals doping: A hybrid density functional calculations

    Directory of Open Access Journals (Sweden)

    Tanveer Hussain

    2013-10-01

    Full Text Available This study deals with the investigations of structural, electronic and thermodynamic properties of MgH2 doped with selected transition metals (TMs by means of hybrid density functional theory (PBE0. On the structural side, the calculated lattice parameters and equilibrium volumes increase in case of Sc, Zr and Y opposite to all the other dopants indicating volumetrically increased hydrogen density. Except Fe, all the dopants improve the kinetics of MgH2 by reducing the heat of adsorption with Cu, Nb, Ni and V proving more efficient than others studied TM’s. The electronic properties have been studied by density of states and correlated with hydrogen adsorption energies.

  18. Three-state Potts model on non-local directed small-world lattices

    Science.gov (United States)

    Ferraz, Carlos Handrey Araujo; Lima, José Luiz Sousa

    2017-10-01

    In this paper, we study the non-local directed Small-World (NLDSW) disorder effects in the three-state Potts model as a form to capture the essential features shared by real complex systems where non-locality effects play a important role in the behavior of these systems. Using Monte Carlo techniques and finite-size scaling analysis, we estimate the infinite lattice critical temperatures and the leading critical exponents in this model. In particular, we investigate the first- to second-order phase transition crossover when NLDSW links are inserted. A cluster-flip algorithm was used to reduce the critical slowing down effect in our simulations. We find that for a NLDSW disorder densities p

  19. Tolman-Oppenheimer-Volkoff equations in non-local $f(R)$ gravity

    CERN Document Server

    Momeni, Davood; Raza, Muhammad; Myrzakulov, Ratbay

    2015-01-01

    Non-local $f(R)$ gravity was proposed as a powerful alternative to general relativity (GR). This theory has potentially adverse implications for infrared (IR) regime as well as ultraviolent(UV) early epochs. However, there are a lot of powerful features, making it really user-friendly. A scalar-tensor frame comprising two auxiliary scalar fields, used to reduce complex action. However this is not the case for the modification complex which plays a distinct role in modified theories for gravity. In this work, we study the dynamics of a static , spherically symmetric object. The interior region of spacetime had rapidly filled the perfect fluid. However, it is possible to derive a physically based model which relates interior metric to non-local $f(R)$. The Tolman-Oppenheimer-Volkoff (TOV) equations would be a set of first order differential equations from which we can deduce all mathematical (physical) truths and derive all dynamical objects. This set of dynamical equations govern pressure $p$, density $\\rho$, ...

  20. High Volumetric Energy Density Hybrid Supercapacitors Based on Reduced Graphene Oxide Scrolls.

    Science.gov (United States)

    Rani, Janardhanan R; Thangavel, Ranjith; Oh, Se-I; Woo, Jeong Min; Chandra Das, Nayan; Kim, So-Yeon; Lee, Yun-Sung; Jang, Jae-Hyung

    2017-07-12

    The low volumetric energy density of reduced graphene oxide (rGO)-based electrodes limits its application in commercial electrochemical energy storage devices that require high-performance energy storage capacities in small volumes. The volumetric energy density of rGO-based electrode materials is very low due to their low packing density. A supercapacitor with enhanced packing density and high volumetric energy density is fabricated using doped rGO scrolls (GFNSs) as the electrode material. The restacking of rGO sheets is successfully controlled through synthesizing the doped scroll structures while increasing the packing density. The fabricated cell exhibits an ultrahigh volumetric energy density of 49.66 Wh/L with excellent cycling stability (>10 000 cycles). This unique design strategy for the electrode material has significant potential for the future supercapacitors with high volumetric energy densities.

  1. Magnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches

    KAUST Repository

    Kanoun, Mohammed

    2012-04-01

    We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd-Scuseria-Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic moment of 2.01 μ B. The magnetism mainly stems from the O 2p states around the Zn vacancies. Calculations with the hybrid density functional agree with the GGA + U results but give an accurate description of the electronic structure for pure ZnO and Sc-doped ZnO with Zn vacancies. © 2012 Elsevier B.V. All rights reserved.

  2. Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures.

    Science.gov (United States)

    Genovese, Luigi; Ospici, Matthieu; Deutsch, Thierry; Méhaut, Jean-François; Neelov, Alexey; Goedecker, Stefan

    2009-07-21

    We present the implementation of a full electronic structure calculation code on a hybrid parallel architecture with graphic processing units (GPUs). This implementation is performed on a free software code based on Daubechies wavelets. Such code shows very good performances, systematic convergence properties, and an excellent efficiency on parallel computers. Our GPU-based acceleration fully preserves all these properties. In particular, the code is able to run on many cores which may or may not have a GPU associated, and thus on parallel and massive parallel hybrid machines. With double precision calculations, we may achieve considerable speedup, between a factor of 20 for some operations and a factor of 6 for the whole density functional theory code.

  3. On holographic entanglement entropy of non-local field theories

    CERN Document Server

    Pang, Da-Wei

    2014-01-01

    We study holographic entanglement entropy of non-local field theories both at extremality and finite temperature. The gravity duals, constructed in arXiv:1208.3469 [hep-th], are characterized by a parameter $w$. Both the zero temperature backgrounds and the finite temperature counterparts are exact solutions of Einstein-Maxwell-dilaton theory. For the extremal case we consider the examples with the entangling regions being a strip and a sphere. We find that the leading order behavior of the entanglement entropy always exhibits a volume law when the size of the entangling region is sufficiently small. We also clarify the condition under which the next-to-leading order result is universal. For the finite temperature case we obtain the analytic expressions both in the high temperature limit and in the low temperature limit. In the former case the leading order result approaches the thermal entropy, while the finite contribution to the entanglement entropy at extremality can be extracted by taking the zero temper...

  4. Non-local deformation effects in shear flows

    Directory of Open Access Journals (Sweden)

    A. V. Popova

    2015-01-01

    Full Text Available The method for detection of clusters on the basis of event space–time dependence is classically applied for foreshock–mainshock–aftershock sequences for which event connectedness is generally accepted. In the paper, this approach is used to investigate the whole event catalogue of foreshock and aftershock sequences filtered from the events with small magnitudes, in which connected events are also determined. The space scale is extended due to the inclusion of the parameter of seismic event connectedness in the direction of dislocation shift that allows us to consider the obtained connected events as clusters in a shear flow. A statistical model of the shear flow was constructed by catalogue decomposition into timescales and space scales defined analytically. A modelling algorithm of the shear flow was developed and its stability to initial condition change was investigated. Shear flow structure and arising non-local deformation characteristics which may be the criteria for dynamic process activity in the considered subduction zone of the Kuril–Kamchatka island arc were analysed.

  5. Cosmological evolution of generalized non-local gravity

    CERN Document Server

    Zhang, Xue; Li, Song; Liu, Yu-Chen; Chen, Bo-Hai; Chai, Yun-Tian; Shu, Shuang

    2015-01-01

    We construct a class of generalized non-local gravity (GNLG) model which is the modified theory of general relativity (GR) obtained by adding a term $m^{2n-2} R\\Box^{-n}R$ to the Einstein-Hilbert action. Concretely, we not only study the gravitational equation for the GNLG model by introducing auxiliary scalar fields, but also analyse the classical stability and examine the cosmological consequences of the model for different exponent $n$. We find that the half of the scalar fields are always ghost-like and the exponent $n$ must be taken even number for a stable GNLG model. Meanwhile, the model spontaneously generates three dominant phases of the evolution of the universe, and the equation of state parameters turn out to be phantom-like. Furthermore, we clarify in another way that exponent $n$ should be even numbers by discuss the spherically symmetric static solutions in Newtonian gauge. It is worth stressing that the results given by us can include ones in refs. [24, 29, 31] as the special case of $n=2$.

  6. Non-local correlations within dynamical mean field theory

    Energy Technology Data Exchange (ETDEWEB)

    Li, Gang

    2009-03-15

    The contributions from the non-local fluctuations to the dynamical mean field theory (DMFT) were studied using the recently proposed dual fermion approach. Straight forward cluster extensions of DMFT need the solution of a small cluster, where all the short-range correlations are fully taken into account. All the correlations beyond the cluster scope are treated in the mean-field level. In the dual fermion method, only a single impurity problem needs to be solved. Both the short and long-range correlations could be considered on equal footing in this method. The weak-coupling nature of the dual fermion ensures the validity of the finite order diagram expansion. The one and two particle Green's functions calculated from the dual fermion approach agree well with the Quantum Monte Carlo solutions, and the computation time is considerably less than with the latter method. The access of the long-range order allows us to investigate the collective behavior of the electron system, e.g. spin wave excitations. (orig.)

  7. Non-local in time perturbations of linear hyperbolic PDEs

    CERN Document Server

    Lechner, Gandalf

    2013-01-01

    Linear Integro-differential equations of the form $(D+\\lambda W)f=0$ are studied, where $D$ is a normal or prenormal hyperbolic differential operator on $\\mathbb{R}^n$, $\\lambda\\in\\mathbb{C}$ is a coupling constant, and $W$ is a regular integral operator with compactly supported kernel. In particular, $W$ can be non-local in time, so that a Hamiltonian formulation is not possible. It is shown that for sufficiently small $|\\lambda|$, the hyperbolic character of $D$ is essentially preserved. Unique advanced/retarded fundamental solutions are constructed by means of a convergent expansion in $\\lambda$, and the solution spaces are analyzed. It is shown that the acausal behavior of the solutions is well-controlled, but the Cauchy problem is ill-posed in general. Nonetheless, a scattering operator can be calculated which describes the effect of $W$ on the space of solutions of $D$. It is also described how these structures occur in the context of wave or Dirac equations on noncommutative deformations of Minkowski s...

  8. Black supernovae and black holes in non-local gravity

    CERN Document Server

    Bambi, Cosimo; Modesto, Leonardo

    2016-01-01

    In a previous paper, we studied the interior solution of a collapsing body in a non-local theory of gravity super-renormalizable at the quantum level. We found that the classical singularity is replaced by a bounce, after which the body starts expanding. A black hole, strictly speaking, never forms. The gravitational collapse does not create an event horizon but only an apparent one for a finite time. In this paper, we solve the equations of motion assuming that the exterior solution is static. With such an assumption, we are able to reconstruct the solution in the whole spacetime, namely in both the exterior and interior regions. Now the gravitational collapse creates an event horizon in a finite comoving time, but the central singularity is approached in an infinite time. We argue that these black holes should be unstable, providing a link between the scenarios with and without black holes. Indeed, we find a non catastrophic ghost-instability of the metric in the exterior region. Interestingly, under certai...

  9. The relation between Hardy's non-locality and violation of Bell inequality

    Science.gov (United States)

    Xiang, Yang

    2011-06-01

    We give an analytic quantitative relation between Hardy's non-locality and Bell operator. We find that Hardy's non-locality is a sufficient condition for the violation of Bell inequality, the upper bound of Hardy's non-locality allowed by information causality just corresponds to Tsirelson bound of Bell inequality and the upper bound of Hardy's non-locality allowed by the principle of no-signaling just corresponds to the algebraic maximum of Bell operator. Then we study the Cabello's argument of Hardy's non-locality (a generalization of Hardy's argument) and find a similar relation between it and violation of Bell inequality. Finally, we give a simple derivation of the bound of Hardy's non-locality under the constraint of information causality with the aid of the above derived relation between Hardy's non-locality and Bell operator.

  10. A Study of Energy Conversion Efficiency Versus Plasma Density by Lower Hybrid Current Drive in HT-7 Tokamak

    Institute of Scientific and Technical Information of China (English)

    丁伯江; 匡光力; 刘岳修; 刘登成; 单家方; 刘甫坤; 沈慰慈; 石跃江; 吴振伟; 林建安; 俞家文; 徐汉东; 商连全; 张晓东; 刘小宁; 赵燕平; 李建刚

    2002-01-01

    Ramp-up experiments by means of lower hybrid wave on HT-7 superconducting tokamak have been performed and analyzed. A ramp-up rate of over 300 kA/s is obtained and a conversion efficiency of over 10% has been achieved during the ramp-up phase. The study of the dependence of conversion efficiency on plasma density shows that the conversion efficiency is affected by the driven current, which is mainly dominated by the competition of impurity concentration with wave accessibility condition. In addition, the effect of current profile may play an important role in determining the conversion efficiency.

  11. turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

    CERN Document Server

    Ge, Xiaochuan; Rocca, Dario; Gebauer, Ralph; Baroni, Stefano

    2014-01-01

    We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C$_{21}$O$_{11}$H$_{21}$) molecule using the Gaussian09 and turboTDDFT 1.0 codes.

  12. Plausible families of compact objects with a Non Local Equation of State

    CERN Document Server

    Hernández, H

    2012-01-01

    We investigate the plausibility of some models emerging from an algorithm devised to generate a one-parameter family of interior solutions for the Einstein equations. It is explored how their physical variables change as the family-parameter varies. The models studied correspond to anisotropic spherical matter configurations having a non local equation of state. This particular type of equation of state with no causality problems provides, at a given point, the radial pressure not only as a function of the density but as a functional of the enclosed matter distribution. We have found that there are several model-independent tendencies as the parameter increases: the equation of state tends to be stiffer and the total mass becomes half of its external radius. Profiting from the concept of cracking of materials in General Relativity, we obtain that those models become more stable as the family parameter increases.

  13. Stability of stationary states of non-local equations with singular interaction potentials

    KAUST Repository

    Fellner, Klemens

    2011-04-01

    We study the large-time behaviour of a non-local evolution equation for the density of particles or individuals subject to an external and an interaction potential. In particular, we consider interaction potentials which are singular in the sense that their first derivative is discontinuous at the origin.For locally attractive singular interaction potentials we prove under a linear stability condition local non-linear stability of stationary states consisting of a finite sum of Dirac masses. For singular repulsive interaction potentials we show the stability of stationary states of uniformly bounded solutions under a convexity condition.Finally, we present numerical simulations to illustrate our results. © 2010 Elsevier Ltd.

  14. A non-local evolution equation model of cell-cell adhesion in higher dimensional space.

    Science.gov (United States)

    Dyson, Janet; Gourley, Stephen A; Webb, Glenn F

    2013-01-01

    A model for cell-cell adhesion, based on an equation originally proposed by Armstrong et al. [A continuum approach to modelling cell-cell adhesion, J. Theor. Biol. 243 (2006), pp. 98-113], is considered. The model consists of a nonlinear partial differential equation for the cell density in an N-dimensional infinite domain. It has a non-local flux term which models the component of cell motion attributable to cells having formed bonds with other nearby cells. Using the theory of fractional powers of analytic semigroup generators and working in spaces with bounded uniformly continuous derivatives, the local existence of classical solutions is proved. Positivity and boundedness of solutions is then established, leading to global existence of solutions. Finally, the asymptotic behaviour of solutions about the spatially uniform state is considered. The model is illustrated by simulations that can be applied to in vitro wound closure experiments.

  15. Entanglement in Quantum-Classical Hybrid

    Science.gov (United States)

    Zak, Michail

    2011-01-01

    It is noted that the phenomenon of entanglement is not a prerogative of quantum systems, but also occurs in other, non-classical systems such as quantum-classical hybrids, and covers the concept of entanglement as a special type of global constraint imposed upon a broad class of dynamical systems. Application of hybrid systems for physics of life, as well as for quantum-inspired computing, has been outlined. In representing the Schroedinger equation in the Madelung form, there is feedback from the Liouville equation to the Hamilton-Jacobi equation in the form of the quantum potential. Preserving the same topology, the innovators replaced the quantum potential with other types of feedback, and investigated the property of these hybrid systems. A function of probability density has been introduced. Non-locality associated with a global geometrical constraint that leads to an entanglement effect was demonstrated. Despite such a quantum like characteristic, the hybrid can be of classical scale and all the measurements can be performed classically. This new emergence of entanglement sheds light on the concept of non-locality in physics.

  16. Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules

    Science.gov (United States)

    Berland, Kristian; Jiao, Yang; Lee, Jung-Hoon; Rangel, Tonatiuh; Neaton, Jeffrey B.; Hyldgaard, Per

    2017-06-01

    Two hybrid van der Waals density functionals (vdW-DFs) are developed using 25% Fock exchange with (i) the consistent-exchange vdW-DF-cx functional [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] and (ii) with the vdW-DF2 functional [K. Lee et al., Phys. Rev. B 82, 081101 (2010)]. The ability to describe covalent and non-covalent binding properties of molecules is assessed. For properties related to covalent binding, atomization energies (G2-1 set), molecular reaction energies (G2RC set), and ionization energies (G21IP set) are benchmarked against experimental reference values. We find that hybrid-vdW-DF-cx yields results that are rather similar to those of the standard non-empirical hybrid PBE0 [C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999)], with mean average deviations (MADs) of 4.9 and 5.0 kcal/mol for the G2-1 set, respectively. In this comparison, experimental reference values are used, back corrected by wavefunction-based quantum-chemistry calculations of zero-point energies. Hybrid vdW-DF2 follows somewhat different trends, showing on average significantly larger deviations from the reference energies, with a MAD of 14.5 kcal/mol for the G2-1 set. Non-covalent binding properties of molecules are assessed using the S22 benchmark set of non-covalently bonded dimers and the X40 set of dimers of small halogenated molecules, using wavefunction-based quantum chemistry results as references. For the S22 set, hybrid-vdW-DF-cx performs better than standard vdW-DF-cx for the mostly hydrogen-bonded systems, with MAD dropping from 0.6 to 0.3 kcal/mol, but worse for purely dispersion-bonded systems, with MAD increasing from 0.2 to 0.6 kcal/mol. Hybrid-vdW-DF2 offers a slight improvement over standard vdW-DF2. Similar trends are found for the X40 set, with hybrid-vdW-DF-cx performing particularly well for binding energies involving the strongly polar hydrogen halides, but poorly for systems with tiny binding energies. Our study of the X40 set

  17. Hybrids of organic molecules and flat, oxide-free silicon: high-density monolayers, electronic properties, and functionalization.

    Science.gov (United States)

    Li, Yan; Calder, Steven; Yaffe, Omer; Cahen, David; Haick, Hossam; Kronik, Leeor; Zuilhof, Han

    2012-07-03

    Since the first report of Si-C bound organic monolayers on oxide-free Si almost two decades ago, a substantial amount of research has focused on studying the fundamental mechanical and electronic properties of these Si/molecule surfaces and interfaces. This feature article covers three closely related topics, including recent advances in achieving high-density organic monolayers (i.e., atomic coverage >55%) on oxide-free Si(111) substrates, an overview of progress in the fundamental understanding of the energetics and electronic properties of hybrid Si/molecule systems, and a brief summary of recent examples of subsequent functionalization on these high-density monolayers, which can significantly expand the range of applicability. Taken together, these topics provide an overview of the present status of this active area of research.

  18. Density functional theory (DFT) study of a new novel bionanosensor hybrid; tryptophan/Pd doped single walled carbon nanotube

    Science.gov (United States)

    Yoosefian, Mehdi; Etminan, Nazanin

    2016-07-01

    In order to explore a new novel L-amino acid/transition metal doped single walled carbon nanotube based biosensor, density functional theory calculations were studied. These hybrid structures of organic-inorganic nanobiosensors are able to detect the smallest amino acid building block of proteins. The configurations of amine and carbonyl group coordination of tryptophan aromatic amino acid adsorbed on Pd/doped single walled carbon nanotube were compared. The frontier molecular orbital theory, quantum theory atom in molecule and natural bond orbital analysis were performed. The molecular electrostatic potential and the electron density surfaces were constructed. The calculations indicated that the Pd/SWCNT was sensitive to tryptophan suggesting the importance of interaction with biological molecule and potential detecting application. The proposed nanobiosensor represents a highly sensitive detection of protein at ultra-low concentration in diagnosis applications.

  19. Non-local quantum effects in cosmology 1: Quantum memory, non-local FLRW equations and singularity avoidance

    CERN Document Server

    Donoghue, John F

    2014-01-01

    We discuss cosmological effects of the quantum loops of massless particles, which lead to temporal non-localities in the equations of motion governing the scale factor a(t). For the effects discussed here, loops cause the evolution of a(t) to depend on the memory of the curvature in the past with a weight that scales initially as 1/(t-t'). As one of our primary examples we discuss the situation with a large number of light particles, such that these effects occur in a region where gravity may still be treated classically. However, we also describe the effect of quantum graviton loops and the full set of Standard Model particles. We show that these effects decrease with time in an expanding phase, leading to classical behavior at late time. In a contracting phase, within our approximations the quantum results can lead to a bounce-like behavior at scales below the Planck mass, avoiding the singularities required classically by the Hawking-Penrose theorems. For conformally invariant fields, such as the Standard ...

  20. Deoxyribonucleic acid-based hybrid thin films for potential application as high energy density capacitors

    Science.gov (United States)

    Joyce, Donna M.; Venkat, Narayanan; Ouchen, Fahima; Singh, Kristi M.; Smith, Steven R.; Grabowski, Christopher A.; Terry Murray, P.; Grote, James G.

    2014-03-01

    Deoxyribonucleic acid (DNA) based hybrid films incorporating sol-gel-derived ceramics have shown strong promise as insulating dielectrics for high voltage capacitor applications. Our studies of DNA-CTMA (cetyltrimethylammonium) complex/sol-gel ceramic hybrid thin film devices have demonstrated reproducibility and stability in temperature- and frequency-dependent dielectric properties with dielectric constant k ˜ 5.0 (1 kHz), as well as reliability in DC voltage breakdown measurements, attaining values consistently in the range of 300-350 V/μm. The electrical/dielectric characteristics of DNA-CTMA films with sol-gel-derived ceramics were examined to determine the critical energy storage parameters such as voltage breakdown and dielectric constant.

  1. Neutronic analysis of a high power density hybrid reactor using innovative coolants

    Indian Academy of Sciences (India)

    Senay Yalçin; Mustafa Übeylı; Adem Acir

    2005-08-01

    In this study, neutronic investigation of a deuterium–tritium (DT) driven hybrid reactor using ceramic uranium fuels, namely UC, UO2 or UN under a high neutron wall load (NWL) of 10 MW/m2 at the first wall is conducted over a period of 24 months for fissile fuel breeding for light water reactors (LWRs). New substances, namely, Flinabe or Li20Sn80 are used as coolants in the fuel zone to facilitate heat transfer out of the blanket. Natural lithium is also utilized for comparison to these two innovative coolants. Neutron transport calculations are performed on a simple experimental hybrid blanket with cylindrical geometry with the help of the SCALE 4·3 System by solving the Boltzmann transport equation with the XSDRNPM code in 238 neutron groups and an S8-P3 approximation. The investigated blanket using Flinabe or Li20Sn80 shows better fissile fuel breeding and fuel enrichment characteristics compared to that with natural lithium which shows that these two innovative coolants can be used in hybrid reactors for higher fissile fuel breeding performance. Furthermore, using a high NWL of 10 MW/m2 at the first wall of the investigated blanket can decrease the time for fuel rods to reach the level for charging in LWRs.

  2. Periodic Hartree-Fock and hybrid density functional calculations on the metallic and the insulating phase of (EDO-TTF)(2)PF6

    NARCIS (Netherlands)

    Linker, Gerrit-Jan; Loosdrecht , van Paul H.M.; van Duijnen, Piet Th.; Broer, Ria

    2015-01-01

    The insulating and conducting phases of (EDO-TTF)(2)PF6 were studied by all electron, periodic Hartre-Fock and hybrid density functional calculations. Electronic properties, such as the electronic band structure, the density of states and the Fermi surface are discussed in relation to the metal-insu

  3. Electron and phonon dispersions of the two-dimensional Holstein model: effects of vertex and non-local corrections

    CERN Document Server

    Hague, J P

    2003-01-01

    I apply the newly developed dynamical cluster approximation (DCA) to the calculation of the electron and phonon dispersions in the two-dimensional Holstein model. In contrast to previous work, the DCA enables the effects of spatial fluctuations (non-local corrections) to be examined. Approximations neglecting and incorporating lowest-order vertex corrections are investigated. I calculate the phonon density of states, the renormalized phonon dispersion, the electron dispersion and electron spectral functions. I demonstrate how vertex corrections stabilize the solution, stopping a catastrophic softening of the (pi, pi) phonon mode. A kink in the electron dispersion is found in the normal state along the (zeta, zeta) symmetry direction in both the vertex- and non-vertex-corrected theories for low phonon frequencies, corresponding directly to the renormalized phonon frequency at the (pi, 0) point. This kink is accompanied by a sudden drop in the quasi-particle lifetime. Vertex and non-local corrections enhance th...

  4. Fabrication and materials properties of high-density polyethylene (HDPE)/biphasic calcium phosphate (BCP) hybrid bone plates

    Energy Technology Data Exchange (ETDEWEB)

    Jo, Sun Young; Youn, Min Ho; Lim, Youn Mook; Gwon, Hui Jeong; Park, Jong Seok; Nho, Young Chang [Korea Atomic Energy Research Institute, Jeongeup (Korea, Republic of)

    2010-06-15

    Biphasic calcium phosphate-reinforced high-density polyethylene (BCP/HDPE) hybrid composite is a new orthopedic biomaterial, which was made to simulate a natural bone composition. Calcium phosphate systems and HDPE hybrid composites have been used in biomedical applications without any inflammatory response. Differences in natural bone of both materials have motivated the use of coupling agents to improve their interfacial interfacial interactions. The composites were prepared using medical grade BCP powder and granular polyethylene. This material was produced by replacing the mineral component and collagen soft tissue of the bone with BCP and HDPE, respectively. As expected, increased volume fraction of either reinforcement type over 0 {approx} 50 vol.% resulted in a increased Vickers hardness and Young's modulus. Thus, BCP particle-reinforced HDPE composites possessed improved material and mechanical properties. BCP particles-reinforced composites were anisotropic due to an alignment of the particles in the matrix during a processing. On the other hand, bending and tensile strength was dramatically changed in the matrix. To change the material and mechanical properties of HDPE/BCP composites, the process of a blending was used, and its effect on the microstructure and mechanical proprieties of HDPE/BCP composites were investigated by means of FT-IR/ATR spectroscopy, XRD, FE-SEM, Vickers Hardness Testing Machine, Universal Testing Machine, Mercury Porosimeter and Ultrasonic Flaw Detector at room temperature. For the evaluation of the cell viability and proliferation onto the external surface of HDPE/BCP hybrid plates with a HaCaT cell line, which is a multipotent cell line able to differentiate towards different phenotypes under the action of biological factors, has been evaluated with in vitro studies and quantified by colormetric assays. These findings indicate that the HDPE/BCP hybrid plates are biocompatible and non-toxic.

  5. Improved confinement in high-density H-modes via modification of the plasma boundary with lower hybrid wavesa)

    Science.gov (United States)

    Terry, J. L.; Reinke, M. L.; Hughes, J. W.; LaBombard, B.; Theiler, C.; Wallace, G. M.; Baek, S. G.; Brunner, D.; Churchill, R. M.; Edlund, E.; Ennever, P.; Faust, I.; Golfinopoulos, T.; Greenwald, M.; Hubbard, A. E.; Irby, J.; Lin, Y.; Parker, R. R.; Rice, J. E.; Shiraiwa, S.; Walk, J. R.; Wukitch, S. J.; Xu, P.

    2015-05-01

    Injecting Lower Hybrid Range of Frequency (LHRF) waves into Alcator C-Mod's high-density H-mode plasmas has led to enhanced global energy confinement by increasing pedestal temperature and pressure gradients, decreasing the separatrix density, modifying the pedestal radial electric field and rotation, and decreasing edge turbulence. These experiments indicate that edge LHRF can be used as an actuator to increase energy confinement via modification of boundary quantities. H98-factor increases of up to ˜35% (e.g., H98 from 0.75 to 1.0) are seen when moderate amounts of LH power (PLH/Ptot ˜ 0.15) are applied to H-modes of densities n ¯ e ˜ 3 × 1020 m-3, corresponding to values ˜0.5 of the Greenwald density. However, the magnitude of the improvement is reduced if the confinement quality of the target H-mode plasma is already good (i.e., H98target ˜ 1). Ray-tracing modeling and accessibility calculations for the LH waves indicate that they do not penetrate to the core. The LHRF power appears to be deposited in plasma boundary region, with a large fraction of the injected power increment appearing promptly on the outer divertor target. There is no evidence that the LH waves are driving current in these plasmas. The LHRF-actuated improvements are well correlated with suppressed pedestal density fluctuations in the 100-300 kHz range. There is also a correlation between the improved confinement and a drop in separatrix density, a correlation that is consistent with previous H-mode results with no LHRF.

  6. Numerical investigation of non-local electron transport in laser-produced plasmas

    Institute of Scientific and Technical Information of China (English)

    Dong Ya-Lin; Zhao Bin; Zheng Jian

    2007-01-01

    Non-local electron transport in laser-produced plasmas under inertial confinement fusion (ICF) conditions is studied based on Fokker-Planck (FP) and hydrodynamic simulations. A comparison between the classical Spitzer-H(a)rm (SH)transport model and non-local transport models has been made. The result shows that among those non-local models the Epperlein and Short (ES) model of heat flux is in reasonable agreement with the FP simulation in overdense region.However, the non-local models are invalid in the hot underdense plasmas. Hydrodynamic simulation is performed with the flux limiting model and the non-local model, separately. The simulation results show that in the underdense region of the laser-produced plasmas the temperature given by the flux limiting model is significantly higher than that given with the non-local model.

  7. Axonal diameter and density estimated with 7-Tesla hybrid diffusion imaging in transgenic Alzheimer rats

    OpenAIRE

    2016-01-01

    Diffusion-weighted MR imaging (DWI) is a powerful tool to study brain tissue microstructure. DWI is sensitive to subtle changes in the white matter (WM), and can provide insight into abnormal brain changes in diseases such as Alzheimer’s disease (AD). In this study, we used 7-Tesla hybrid diffusion imaging (HYDI) to scan 3 transgenic rats (line TgF344-AD; that model the full clinico-pathological spectrum of the human disease) ex vivo at 10, 15 and 24 months. We acquired 300 DWI volumes across...

  8. A Morphing framework to couple non-local and local anisotropic continua

    KAUST Repository

    Azdoud, Yan

    2013-05-01

    In this article, we develop a method to couple anisotropic local continua with anisotropic non-local continua with central long-range forces. First, we describe anisotropic non-local models based on spherical harmonic descriptions. We then derive compatible classic continuum models. Finally, we apply the morphing method to these anisotropic non-local models and present three-dimensional numerical examples to validate the efficiency of the technique. © 2013 Elsevier Ltd. All rights reserved.

  9. Engineering of a hybrid nanoparticle-based nicotine nanovaccine as a next-generation immunotherapeutic strategy against nicotine addiction: A focus on hapten density.

    Science.gov (United States)

    Zhao, Zongmin; Powers, Kristen; Hu, Yun; Raleigh, Michael; Pentel, Paul; Zhang, Chenming

    2017-04-01

    Although vaccination is a promising way to combat nicotine addiction, most traditional hapten-protein conjugate nicotine vaccines only show limited efficacy due to their poor recognition and uptake by immune cells. This study aimed to develop a hybrid nanoparticle-based nicotine vaccine with improved efficacy. The focus was to study the impact of hapten density on the immunological efficacy of the proposed hybrid nanovaccine. It was shown that the nanovaccine nanoparticles were taken up by the dendritic cells more efficiently than the conjugate vaccine, regardless of the hapten density on the nanoparticles. At a similar hapten density, the nanovaccine induced a significantly stronger immune response against nicotine than the conjugate vaccine in mice. Moreover, the high- and medium-density nanovaccines resulted in significantly higher anti-nicotine antibody titers than their low-density counterpart. Specifically, the high-density nanovaccine exhibited better immunogenic efficacy, resulting in higher anti-nicotine antibody titers and lower anti-carrier protein antibody titers than the medium- and low-density versions. The high-density nanovaccine also had the best ability to retain nicotine in serum and to block nicotine from entering the brain. These results suggest that the hybrid nanoparticle-based nicotine vaccine can elicit strong immunogenicity by modulating the hapten density, thereby providing a promising next-generation immunotherapeutic strategy against nicotine addiction. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Equivalent bosonic theory for the massive Thirring model with non-local interaction

    OpenAIRE

    Li, Kang; Naon, Carlos

    1997-01-01

    We study, through path-integral methods, an extension of the massive Thirring model in which the interaction between currents is non-local. By examining the mass-expansion of the partition function we show that this non-local massive Thirring model is equivalent to a certain non-local extension of the sine-Gordon theory. Thus, we establish a non-local generalization of the famous Coleman's equivalence. We also discuss some possible applications of this result in the context of one-dimensional...

  11. Hybrid stars Spin polarised nuclear matter and density dependent quark masses

    CERN Document Server

    Maheswari, V S U; Samaddar, S K

    1998-01-01

    The possibility of formation of a droplet phase (DP) inside a star and its consequences on the structural properties of the star are investigated. For nuclear matter (NM), an equation of state (EOS) based on finite range, momentum and density dependent interaction, and which predicts that neutron matter undergoes ferromagnetic transition at densities realisable inside the neutron star is employed. An EOS for quark matter (QM) with density dependent quark masses, the so-called effective mass model, is constructed by correctly treating the quark chemical potentials. It is then found that a droplet phase consisting of strange quark matter and unpolarised nuclear matter sandwiched between a core of polarised nuclear matter and a crust containing unpolarised nuclear matter exists. Moreover, we could explain the mass and surface magnetic field satisfactorily, and as well allow, due to the presence of a droplet phase, the direct URCA process to happen.

  12. High power density aqueous hybrid supercapacitor combining activated carbon and highly conductive spinel cobalt oxide

    Science.gov (United States)

    Godillot, G.; Taberna, P.-L.; Daffos, B.; Simon, P.; Delmas, C.; Guerlou-Demourgues, L.

    2016-11-01

    The remarkable electrochemical behavior of complete activated carbon/cobalt oxide cells is reported in the present work. Among the various weight ratios between the positive and negative electrodes evaluated, the best features are obtained with an overcapacitive cobalt oxide electrode. The energy densities obtained by this system (20 Wh kg-1 for a power density of 209 W kg-1) are twice higher than those measured for a activated carbon/activated carbon symmetric cell, in the same operating conditions. With discharge capacities around 62 F g-1, this system is among the best ones reported in the literature for this category.

  13. Effects of Plant Density on Yield and Canopy Micro Environment in Hybrid Cotton

    Institute of Scientific and Technical Information of China (English)

    YANG Guo-zheng; LUO Xue-jiao; NIE Yi-chun; ZHANG Xian-long

    2014-01-01

    A rational plant population is an important attribute to high yield of cotton, because it can provide a beneifcial micro environment within the canopy for plant growth and development as well as yield formation. A 2-yr ifeld experiment was conducted to determine the optimal plant density based on cotton yield in relation to the canopy micro environment (canopy temperature, relative humidity and light transmittance). Six plant densities (1.2-5.7 plants m-2) were arranged with a completely randomized block design. The highest cotton yield (1 507 kg ha-1) was obtained at 3.0 plants m-2 due to more bolls per unit ground area (79 bolls m-2), while the lowest yield (1 091 kg ha-1) was obtained at 1.2 plants m-2. Under the moderate plant density (3.0 plants m-2), there was a lower mean daily temperature (MDT, 27.1°C) attributing to medium daily minimum temperature (Tmin, 21.9°C) and the lowest daily maximum temperature (Tmax, 35.8°C), a moderate mean canopy light transmittance of 0.51, and lower mean daily relative humidity (MRH) of 79.7%from June to October. The results suggest that 3.0 plants m-2 would be the optimal plant density because it provides a better canopy micro environment.

  14. Axial variations in anatomical properties and basic density of Eucalypt urograndis hybrid (Eucalyptus grandis 3 E. urophylla) clones

    Institute of Scientific and Technical Information of China (English)

    S K Sharma; S R Shukla; S Shashikala; V Sri Poornima

    2015-01-01

    We studied two clones of Eucalypt urograndis hybrid (Eucalyptus grandis 9 E. urophylla), GR283 and GR330, grown in Tumkur district of Karnataka (India), and felled 5–6 years old three trees of each clone. We recorded axial variations in heartwood content, bark properties, wood density and anatomical characteristics of wood including fibre length, fibre diameter, fibre wall thickness, lumen diameter, vessel frequency, vessel diameter and vessel element length. Clone GR283 had about 10 % heartwood, significantly lower than for clone GR330 (37 %). Basic wood density along the tree height varied significantly within and between the clones. We observed significant variations in fibre length, fibre diameter and wall thickness within and between the two clones. Vessel frequency and vessel element length did not vary but vessel diameter differed significantly between the clones. With a greater proportion of sapwood, clone GR283 can be utilized for paper and pulp applications. Clone GR330 had a higher proportion of heartwood and lower wood density and, hence, is more suitable for light-weight material applications.

  15. Accurate Modeling of the Cubic and Antiferrodistortive Phases of SrTiO3 with Screened Hybrid Density Functional Theory

    CERN Document Server

    El-Mellouhi, Fadwa; Lucero, Melissa J; Scuseria, Gustavo E

    2011-01-01

    We have calculated the properties of SrTiO3 (STO) using a wide array of density functionals ranging from standard semi-local functionals to modern range-separated hybrids, combined with several basis sets of varying size/quality. We show how these combination's predictive ability varies signi?cantly, both for STO's cubic and antiferrodistortive (AFD) phases, with the greatest variation in functional/basis set e?cacy seen in modeling the AFD phase. The screened hybrid functionals we utilized predict the structural properties of both phases in very good agreement with experiment, especially if used with large (but still computationally tractable) basis sets. The most accurate results presented in this study, namely those from HSE06/modi?ed-def2-TZVP, stand as the most accurate modeling of STO to date when compared to the literature; these results agree well with experimental structural and electronic properties as well as providing insight into the band structure alteration during the phase transition.

  16. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

    Science.gov (United States)

    Ihrig, Arvid Conrad; Wieferink, Jürgen; Zhang, Igor Ying; Ropo, Matti; Ren, Xinguo; Rinke, Patrick; Scheffler, Matthias; Blum, Volker

    2015-09-01

    A key component in calculations of exchange and correlation energies is the Coulomb operator, which requires the evaluation of two-electron integrals. For localized basis sets, these four-center integrals are most efficiently evaluated with the resolution of identity (RI) technique, which expands basis-function products in an auxiliary basis. In this work we show the practical applicability of a localized RI-variant (‘RI-LVL’), which expands products of basis functions only in the subset of those auxiliary basis functions which are located at the same atoms as the basis functions. We demonstrate the accuracy of RI-LVL for Hartree-Fock calculations, for the PBE0 hybrid density functional, as well as for RPA and MP2 perturbation theory. Molecular test sets used include the S22 set of weakly interacting molecules, the G3 test set, as well as the G2-1 and BH76 test sets, and heavy elements including titanium dioxide, copper and gold clusters. Our RI-LVL implementation paves the way for linear-scaling RI-based hybrid functional calculations for large systems and for all-electron many-body perturbation theory with significantly reduced computational and memory cost.

  17. Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory

    Science.gov (United States)

    Nishihara, S.; Otani, M.

    2017-09-01

    We present two hybrid solvation models for the calculation of the solvation structure with model 1 in a confined nanospace in bulk materials and model 2 at solid/liquid interfaces where an electrode is in contact with an electrolyte and a membrane is immersed into a solution. The hybrid theory is based on the reference interaction site method (RISM) for the solvent region. The electronic structure of a bulk material, an electrode, and a membrane is treated by density functional theory with the plane-wave basis and pseudopotentials technique. For model 1, we use the three-dimensional RISM (3D-RISM) by imposing a 3D periodic boundary condition on the system. However, for model 2, we reformulate the RISM by means of a two-dimensional boundary condition parallel to the surface and an open boundary condition normal to the surface. Four benchmark calculations are performed for the formaldehyde-water system, water packed into a zeolite framework, a NaCl solution in contact with an Al electrode, and an Al thin film immersed in a NaCl solution with different concentrations. The calculations are shown to be efficient and stable. Because of the flexibility of the RISM theory, the models are considered to be applicable to a wide range of solid/liquid interfaces.

  18. Allometric Biomass, Biomass Expansion Factor and Wood Density Models for the OP42 Hybrid Poplar in Southern Scandinavia

    DEFF Research Database (Denmark)

    Nielsen, Anders Tærø; Nord-Larsen, Thomas; Stupak, Inge

    2015-01-01

    Biomass and biomass expansion factor functions are important in wood resource assessment, especially with regards to bioenergy feedstocks and carbon pools. We sampled 48 poplar trees in seven stands with the purpose of estimating allometric models for predicting biomass of individual tree...... components, stem-to-aboveground biomass expansion factors (BEF) and stem basic densities of the OP42 hybrid poplar clone in southern Scandinavia. Stand age ranged from 3 to 31 years, individual tree diameter at breast height (dbh) from 1.2 to 41 cm and aboveground tree biomass from 0.39 to 670 kg. Models...... for predicting total aboveground leafless, stem and branch biomass included dbh and tree height as predictor variables and explained more than 97 % of the total variation. The BEF was approaching 2.0 for the smallest trees but declined with increasing tree size and stabilized around 1.2 for trees with dbh >10 cm...

  19. Electronic and optical properties of (U,Th)O2 compound from screened hybrid density functional studies

    Science.gov (United States)

    Mo, Chongjie; Yang, Yu; Kang, Wei; Zhang, Ping

    2016-04-01

    The electronic structure and optical properties for the (U,Th)O2 compound are systematically studied by employing the Heyd-Scuseria-Ernzerh method (HSE) of screened hybrid density functional. The electronic band gap of (U,Th)O2 is predicted to be 3.06 eV, in the middle of the values of UO2 and ThO2. Based on wavefunction analysis, we conclude (U,Th)O2 to be a Mott insulator in its ground state. The frequency dependent dielectric functions and optical properties are then calculated and compared with those of ThO2 and UO2. At the visible light frequency range, the adsorption coefficients for ThO2, UO2 and (U,Th)O2 are totally different, which gives an accessible method to predict the proportion of U atoms in an arbitrary unknown (U,Th)O2 compounds from the adsorption spectrum of visible lights.

  20. A novel hybrid FEM-BEM method for 3D eddy current field calculation using current density J

    Institute of Scientific and Technical Information of China (English)

    LIU; Zhizhen(刘志珍); WANG; Yanzhang(王衍章); JIA; Zhiping(贾智平); SUN; Yingming(孙英明)

    2003-01-01

    This paper introduces a novel hybrid FEM-BEM method for calculating 3D eddy current field. In the eddy current region, the eddy current density J is solved by the finite element method (FEM) which is discretized by brick finite element mesh, while in the eddy current free region, the magnetic field intensity H is solved by the boundary element method (BEM) which is discretized by rectangular boundary element mesh. Under the boundary conditions, an algebraic equation group is obtained that only includes J by eliminating H. This method has many advantages over traditional ones, such as fewer variables, more convenient coupling between the FEM and the BEM and wider application to multiply-connected regions. The calculated values of two models are in good agreement with experimental results. This shows the validity of our method.

  1. An improved and fully implicit multi-group non-local electron transport model and its validations

    Science.gov (United States)

    Sijoy, C. D.; Mishra, V.; Chaurasia, S.

    2017-09-01

    The combined effect of thermal flux inhibition and non-local electron heat flux in the radiation hydrodynamics (RHD) simulation of laser-driven systems can be accurately predicted by using non-local electron transport (NLET) models. These models can avoid commonly used space and time-independent ad-hoc flux-limiting procedures. However, the use of classical electron collision frequency in these models is rigorously valid for high temperature non-degenerate plasmas. In laser-driven systems, the electron thermal energy transport is important in regions between the critical density and ablation surface where the plasma is partially degenerate. Therefore, an improved model for electron collision frequency in this regime is required to accurately predict the thermal energy transport. Previously, we have reported an improved single group non-local electron transport model by using a wide-range electron collision frequency model valid from warm-dense matter (WDM) to fully ionized plasmas. In this work, we have extended this idea into a two-dimensional multi-group non-local electron transport (MG-NLET) model. Moreover, we have used a fully implicit numerical integration scheme in which the models for multi-group thermal radiation transport, laser absorption, electron-ion thermal energy relaxation and ion heat conduction are included in a single step. The performance of this improved MG-NLET model has been assessed by comparing the simulated foil trajectories with the reported experimental data for laser-driven plastic foils. The results indicate that the improved model yields results that are in better agreement with the experimental data.

  2. Momentum transport and non-local transport in heat-flux-driven magnetic reconnection in HEDP

    Science.gov (United States)

    Liu, Chang; Fox, Will; Bhattacharjee, Amitava

    2016-10-01

    Strong magnetic fields are readily generated in high-energy-density plasmas and can affect the heat confinement properties of the plasma. Magnetic reconnection can in turn be important as an inverse process, which destroys or reconfigures the magnetic field. Recent theory has demonstrated a novel physics regime for reconnection in high-energy-density plasmas where the magnetic field is advected into the reconnection layer by plasma heat flux via the Nernst effect. In this work we elucidate the physics of the electron dissipation layer in this heat-flux-driven regime. Through fully kinetic simulation and a new generalized Ohm's law, we show that momentum transport due to the heat-flux-viscosity effect provides the dissipation mechanism to allow magnetic field line reconnection. Scaling analysis and simulations show that the characteristic width of the current sheet in this regime is several electron mean-free-paths. These results additionally show a coupling between non-local transport and momentum transport, which in turn affects the dynamics of the magnetic field. This work was supported by the U.S. Department of Energy under Contract No. DE-SC0008655.

  3. A hybrid model of kernel density estimation and quantile regression for GEFCom2014 probabilistic load forecasting

    CERN Document Server

    Haben, Stephen

    2016-01-01

    We present a model for generating probabilistic forecasts by combining kernel density estimation (KDE) and quantile regression techniques, as part of the probabilistic load forecasting track of the Global Energy Forecasting Competition 2014. The KDE method is initially implemented with a time-decay parameter. We later improve this method by conditioning on the temperature or the period of the week variables to provide more accurate forecasts. Secondly, we develop a simple but effective quantile regression forecast. The novel aspects of our methodology are two-fold. First, we introduce symmetry into the time-decay parameter of the kernel density estimation based forecast. Secondly we combine three probabilistic forecasts with different weights for different periods of the month.

  4. A non-local non-autonomous diffusion problem: linear and sublinear cases

    Science.gov (United States)

    Figueiredo-Sousa, Tarcyana S.; Morales-Rodrigo, Cristian; Suárez, Antonio

    2017-10-01

    In this work we investigate an elliptic problem with a non-local non-autonomous diffusion coefficient. Mainly, we use bifurcation arguments to obtain existence of positive solutions. The structure of the set of positive solutions depends strongly on the balance between the non-local and the reaction terms.

  5. Non-locality of Entangled Coherent States and Its Evolution in a Thermal Reservoir

    Institute of Scientific and Technical Information of China (English)

    GONG Ren-Shan

    2005-01-01

    Regarding the necessary and sufficient condition violating Bell-CHSH's inequality as criterion for nonlocality of entangled states, we present a perturbative calculation determining non-locality of evolving entangled states.Furthermore, by means of the perturbative calculation, the non-locality and its evolution of two kinds of entangled coherent states in a thermal reservoir are discussed.

  6. Eliminating pre-lithiation step for making high energy density hybrid Li-ion capacitor

    Science.gov (United States)

    Zhang, Sheng S.

    2017-03-01

    Pre-lithiation is an indispensable step for making hybrid lithium-ion capacitors (LICs), its high cost and process complexity have greatly hindered the commercialization of LICs. Aiming to eliminate the pre-lithiation step, we propose an in-situ lithiation concept by introducing a Li+ ion source material into the positive electrode to enable the lithiation to be completed in the formation cycle. In this paper we start with the fundamental principle of LICs to discuss the requirements for Li+ ion source materials and demonstrate this concept by employing Li-rich Li2CuO2 as the Li+ ion source material, natural graphite and activated carbon (AC) as the negative and positive electrode materials. It is shown that the LICs made such behave as a pure capacitor with ability to deliver the same level of specific capacity and specific capacitance, i.e., 56 mAh g-1 and 143 F g-1 vs. the mass of AC in the voltage range between 2.8 V and 4.2 V, as those obtained from the counterpart Li/AC half-cell. The present concept is also applicable to other LICs with the negative electrode required to be pre-lithiated.

  7. Surface effects on static bending of nanowires based on non-local elasticity theory

    Directory of Open Access Journals (Sweden)

    Quan Wu

    2015-10-01

    Full Text Available The surface elasticity and non-local elasticity effects on the elastic behavior of statically bent nanowires are investigated in the present investigation. Explicit solutions are presented to evaluate the surface stress and non-local elasticity effects with various boundary conditions. Compared with the classical Euler beam, a nanowire with surface stress and/or non-local elasticity can be either stiffer or less stiff, depending on the boundary conditions. The concept of surface non-local elasticity was proposed and its physical interpretation discussed to explain the combined effect of surface elasticity and non-local elasticity. The effect of the nanowire size on its elastic bending behavior was investigated. The results obtained herein are helpful to characterize mechanical properties of nanowires and aid nanowire-based devices design.

  8. The dynamic polarization potential and dynamical non-locality in nuclear potentials: Deuteron-nucleus potential

    CERN Document Server

    Mackintosh, R S

    2016-01-01

    The consequences for direct reactions of the dynamical non-locality generated by the excitation of the target and projectile are much less studied than the effects of non-locality arising from exchange processes. Here we are concerned with the dynamical non-locality due to projectile excitation in deuteron induced reactions. The consequences of this non-locality can be studied by the comparison of deuteron induced direct reactions calculated with alternative representations of the elastic channel wave functions: (i) the elastic channel wave functions from coupled channel (CC) calculations involving specific reaction processes, and, (ii) elastic channel wave functions calculated from local potentials that exactly reproduce the elastic scattering $S$-matrix from the same CC calculations. In this work we produce the local equivalent deuteron potentials required for the study of direct reactions involving deuterons. These will enable the study of the effects of dynamical non-locality following a method previously...

  9. Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory

    KAUST Repository

    Schwingenschlögl, Udo

    2012-06-21

    Modified orbital occupation and inhomogeneous charge distribution in high-Tc oxide compounds due to doping and/or defects play a huge role for the material properties. To establish insight into the charge redistribution, we address metallic YBa2Cu3O7 in two prototypical configurations: Ca doped (hole doping) and O deficient (electron doping). By means of first principles calculations for fully relaxed structures, we evaluate the orbital occupations. We find that the change of the charge density, in particular in the CuO2 planes, shows a complex spatial pattern instead of the expected uniform (de-)population of the valence states.

  10. Weak-coupling approach to the semi-infinite Hubbard model: Non-locality of the self-energy

    OpenAIRE

    Potthoff, M.; Nolting, W.

    1997-01-01

    The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the electronic self-energy and the quasi-particle density of states (QDOS) in the bulk as well as in the vicinity of the surface. Within a real-space representation we fully account for the non-locality of the self-energy and examine the quality of the local a...

  11. High-Density Genetic Mapping with Interspecific Hybrids of Two Sea Urchins, Strongylocentrotus nudus and S. intermedius, by RAD Sequencing.

    Science.gov (United States)

    Zhou, Zunchun; Liu, Shikai; Dong, Ying; Gao, Shan; Chen, Zhong; Jiang, Jingwei; Yang, Aifu; Sun, Hongjuan; Guan, Xiaoyan; Jiang, Bei; Wang, Bai

    2015-01-01

    Sea urchins have long been used as research model organisms for developmental biology and evolutionary studies. Some of them are also important aquaculture species in East Asia. In this work, we report the construction of RAD-tag based high-density genetic maps by genotyping F1 interspecific hybrids derived from a crossing between a female sea urchin Strongylocentrotus nudus and a male Strongylocentrotus intermedius. With polymorphisms present in these two wild individuals, we constructed a female meiotic map containing 3,080 markers for S. nudus, and a male meiotic map for S. intermedius which contains 1,577 markers. Using the linkage maps, we were able to anchor a total of 1,591 scaffolds (495.9 Mb) accounting for 60.8% of the genome assembly of Strongylocentrotus purpuratus. A genome-wide scan resulted in the identification of one putative QTL for body size which spanned from 25.3 cM to 30.3 cM. This study showed the efficiency of RAD-Seq based high-density genetic map construction using F1 progenies for species with no prior genomic information. The genetic maps are essential for QTL mapping and are useful as framework to order and orientate contiguous scaffolds from sea urchin genome assembly. The integration of the genetic map with genome assembly would provide an unprecedented opportunity to conduct QTL analysis, comparative genomics, and population genetics studies.

  12. Spectroscopic Investigation of the Canopy Configurations in Nanoparticle Organic Hybrid Materials of Various Grafting Densities during CO 2 Capture

    KAUST Repository

    Petit, Camille

    2012-01-12

    Novel liquid-like nanoparticle organic hybrid materials (NOHMs) made of polyetheramine chains tethered onto functionalized silica nanoparticles were synthesized and characterized before and after exposure to CO 2 using NMR, Raman, and ATR FT-IR spectroscopies in order to investigate the effect of the grafting densities on the NOHM canopy structure. Considering the promising tunable properties for CO 2 capture of NOHMs, this study was conducted to provide important structural information to better design NOHMs for CO 2 capture. In order to minimize the CO 2 absorption via enthalpic effect and provide a more accurate assessment of the structural effects, the NOHMs were synthesized without task-specific groups. A greater chain ordering and decreased intermolecular interactions were observed in NOHMs compared to the unbound polymer. This was attributed to the specific structural arrangement of the frustrated canopy. The distinct configuration of grafted polymer chains caused different CO 2 packing and CO 2-induced swelling behaviors between the NOHMs and the unbound polymer. The grafting density influenced the ordering and coupling of the polymer chains and CO 2-induced swelling. Its effect on the CO 2 packing behavior was less pronounced. © 2011 American Chemical Society.

  13. Crystal Engineering for Low Defect Density and High Efficiency Hybrid Chemical Vapor Deposition Grown Perovskite Solar Cells.

    Science.gov (United States)

    Ng, Annie; Ren, Zhiwei; Shen, Qian; Cheung, Sin Hang; Gokkaya, Huseyin Cem; So, Shu Kong; Djurišić, Aleksandra B; Wan, Yangyang; Wu, Xiaojun; Surya, Charles

    2016-12-07

    Synthesis of high quality perovskite absorber is a key factor in determining the performance of the solar cells. We demonstrate that hybrid chemical vapor deposition (HCVD) growth technique can provide high level of versatility and repeatability to ensure the optimal conditions for the growth of the perovskite films as well as potential for batch processing. It is found that the growth ambient and degree of crystallization of CH3NH3PbI3 (MAPI) have strong impact on the defect density of MAPI. We demonstrate that HCVD process with slow postdeposition cooling rate can significantly reduce the density of shallow and deep traps in the MAPI due to enhanced material crystallization, while a mixed O2/N2 carrier gas is effective in passivating both shallow and deep traps. By careful control of the perovskite growth process, a champion device with power conversion efficiency of 17.6% is achieved. Our work complements the existing theoretical studies on different types of trap states in MAPI and fills the gap on the theoretical analysis of the interaction between deep levels and oxygen. The experimental results are consistent with the theoretical predictions.

  14. Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

    CERN Document Server

    Smiga, Szymon; Mussard, Bastien; Buksztel, Adam; Grabowski, Ireneusz; Luppi, Eleonora; Toulouse, Julien

    2016-01-01

    We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression including the second-order M{{\\o}}ller-Plesset (MP2) correlation contribution. We have implemented a one-parameter version of this OEP-based self-consistent DH scheme using the BLYP density-functional approximation and compared it to the corresponding non-self-consistent DH scheme for calculations on a few closed-shell atoms and molecules. While the OEP-based self-consistency does not provide any improvement for the calculations of ground-state total energies and ionization potentials, it does improve the accuracy of electron affinities and restores the meaning of the LUMO orbital energy as being connected to a neutral excitation energy. Moreover, the OEP-based self-consistent DH scheme provides reasonably accurate exchange-correlation potentials and correlated densities.

  15. Excitation of whistler waves below the lower hybrid frequency by a loop antenna located in an enhanced density duct

    Science.gov (United States)

    Kudrin, Alexander V.; Ostafiychuk, Oleg M.; Zaboronkova, Tatyana M.

    2017-08-01

    Whistler wave radiation from a loop antenna located in a cylindrical duct with enhanced plasma density is considered in the case where the wave frequency is less than the lower hybrid frequency. Using the full-wave formulation, the total radiation resistance and the partial radiation resistances corresponding to guided eigenmodes of such a duct and unguided waves radiating to the background magnetoplasma are calculated and analyzed as functions of the plasma and source parameters. The emphasis is placed on the radiation characteristics of the considered source in the presence of an artificial near-antenna duct that can be created during active experiments in the ionosphere. Conditions are revealed under which the total radiation resistance is predominantly determined by the excitation of the eigenmodes of the duct. It is shown that the presence of an enhanced density duct can lead to a notable increase in the radiation resistance of a loop antenna in the discussed frequency range even if the duct is rather narrow and capable of guiding only a single low-order eigenmode. The results obtained can be helpful in understanding the basic features of excitation of the ducted whistlers and planning the related ionospheric and laboratory experiments.

  16. The concept of relative non-locality: theoretical implications in consciousness research.

    Science.gov (United States)

    Neppe, Vernon M; Close, Edward R

    2015-01-01

    We argue that "non-local" events require further descriptors for us to understand the degree of non-locality, what the framework of the observer describing it is, and where we humans are located relative to the ostensible non-locality. This suggests three critical factors: Relative to, from the framework of, and a hierarchy of "to what degree?" "Non-locality" without the prefix "relative" compromises its description by making it an absolute: We must scientifically ensure that, qualitatively, we can describe events that correspond with each other-like with like-and differentiate these events from those that are hierarchically dissimilar. Recognition of these levels of "relative non-locality" is important: Non-locality from "the general framework of" the infinite, or mystic or near-death experient, markedly differs theoretically from "relative to our sentient reality in three dimensions of space in the present moment (3S-1t)". Specific events may be described "relative to" our living 3S-1t reality, but conceptualized differently from the framework of observers in altered states of consciousness experiencing higher dimensions. Hierarchical questions to ask would include IMMEDIACY PRINCIPLE: We also propose that events happening immediately, not even requiring light speed, are fundamental properties of non-local time involving more dimensions than just 3S-1t. Copyright © 2015 Elsevier Inc. All rights reserved.

  17. Non--local radiative transfer in strongly inverted masers

    CERN Document Server

    Daniel, F

    2013-01-01

    Maser transitions are commonly observed in media exhibiting a large range of densities and temperatures. They can be used to obtain information on the dynamics and physical conditions of the observed regions. In order to obtain reliable constraints on the physical conditions prevailing in the masing regions, it is necessary to model the excitation mechanisms of the energy levels of the observed molecules. We present a numerical method that enables us to obtain self-consistent solutions for both the statistical equilibrium and radiative transfer equations. Using the standard maser theory, the method of Short Characteristics is extended to obtain the solution of the integro-differential radiative transfer equation, appropriate to the case of intense masing lines. We have applied our method to the maser lines of the H2O molecule and we compare with the results obtained with a less accurate approach. In the regime of large maser opacities we find large differences in the intensity of the maser lines that could be...

  18. Application of Inkjet Printing in High-Density Pixelated RGB Quantum Dot-Hybrid LEDs

    KAUST Repository

    Haverinen, Hanna

    2012-05-23

    Recently, an intriguing solution to obtain better color purity has been to introduce inorganic emissive quantum dots (QDs) into an otherwise OLED structure. The emphasis of this chapter is to present a simple discussion of the first attempts to fabricate high-density, pixelated (quarter video graphics array (QVGA) format), monochromatic and RGB quantum dots light-emitting diodes (QDLEDs), where inkjet printing is used to deposit the light-emitting layer of QDs. It shows some of the factors that have to be considered in order to achieve the desired accuracy and printing quality. The successful operation of the RGB printed devices indicates the potential of the inkjet printing approach in the fabrication of full-color QDLEDs for display application. However, further optimization of print quality is still needed in order to eliminate the formation of pinholes, thus maximizing energy transfer from organic layers to the QDs and in turn increasing the performance of the devices. Controlled Vocabulary Terms: ink jet printing; LED displays; LED lamps; organic light emitting diodes; quantum dots

  19. Combined experimental and density functional theory studies of an organic-inorganic hybrid perovskite.

    Science.gov (United States)

    Kassou, S; El-Mrabet, R; Kaiba, A; Guionneau, P; Belaaraj, A

    2016-04-14

    Single crystals of [C6H5-C2H4-NH3]2ZnCl4 were obtained by slow evaporation at room temperature. Single-Crystal X-Ray Diffraction (SCXRD), Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA) and UV-Visible spectroscopy were used to characterize the crystal structure, and thermal and optical properties, respectively. At 293 K, PEA-ZnCl4 crystallizes in a monoclinic unit-cell in the P21/c space group a = 7.449(2) Å, b = 24.670(3) Å, c = 11.187(2) Å and β = 91.762(5)°, V = 2054.8(2) Å(3) and Z = 4. The DSC and TGA analyses show respectively the presence of two first order reversible phase transitions and a sample thermal stability below 541 K. The optical study reveals that the compound undergoes a direct optical transition and an energy gap about of Eg = 4.46 eV. In parallel, ab initio DFT calculations are performed to study the electronic band structure, to examine electronic density and to calculate the gap energy value. The calculated values are in good agreement with the experimental data.

  20. High Density Polyethylene Composites Reinforced with Hybrid Inorganic Fillers: Morphology, Mechanical and Thermal Expansion Performance

    Directory of Open Access Journals (Sweden)

    Birm-June Kim

    2013-09-01

    Full Text Available The effect of individual and combined talc and glass fibers (GFs on mechanical and thermal expansion performance of the filled high density polyethylene (HDPE composites was studied. Several published models were adapted to fit the measured tensile modulus and strength of various composite systems. It was shown that the use of silane-modified GFs had a much larger effect in improving mechanical properties and in reducing linear coefficient of thermal expansion (LCTE values of filled composites, compared with the use of un-modified talc particles due to enhanced bonding to the matrix, larger aspect ratio, and fiber alignment for GFs. Mechanical properties and LCTE values of composites with combined talc and GF fillers varied with talc and GF ratio at a given total filler loading level. The use of a larger portion of GFs in the mix can lead to better composite performance, while the use of talc can help lower the composite costs and increase its recyclability. The use of 30 wt % combined filler seems necessary to control LCTE values of filled HDPE in the data value range generally reported for commercial wood plastic composites. Tensile modulus for talc-filled composite can be predicted with rule of mixture, while a PPA-based model can be used to predict the modulus and strength of GF-filled composites.

  1. Non-locality in quantum field theory due to general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Calmet, Xavier; Croon, Djuna; Fritz, Christopher [University of Sussex, Physics and Astronomy, Brighton (United Kingdom)

    2015-12-15

    We show that general relativity coupled to a quantum field theory generically leads to non-local effects in the matter sector. These non-local effects can be described by non-local higher dimensional operators which remarkably have an approximate shift symmetry. When applied to inflationary models, our results imply that small non-Gaussianities are a generic feature of models based on general relativity coupled to matter fields. However, these effects are too small to be observable in the cosmic microwave background. (orig.)

  2. Hidden-variable models for the spin singlet: I. Non-local theories reproducing quantum mechanics

    CERN Document Server

    Di Lorenzo, Antonio

    2011-01-01

    A non-local hidden variable model reproducing the quantum mechanical probabilities for a spin singlet is presented. The non-locality is concentrated in the distribution of the hidden variables. The model otherwise satisfies both the hypothesis of outcome independence, made in the derivation of Bell inequality, and of compliance with Malus's law, made in the derivation of Leggett inequality. It is shown through the prescription of a protocol that the non-locality can be exploited to send information instantaneously provided that the hidden variables can be measured, even though they cannot be controlled.

  3. Spatially fractional-order viscoelasticity, non-locality and a new kind of anisotropy

    CERN Document Server

    Hanyga, Andrzej

    2011-01-01

    Spatial non-locality of space-fractional viscoelastic equations of motion is studied. Relaxation effects are accounted for by replacing second-order time derivatives by lower-order fractional derivatives and their generalizations. It is shown that space-fractional equations of motion of an order strictly less than 2 allow for a new kind anisotropy, associated with angular dependence of non-local interactions between stress and strain at different material points. Constitutive equations of such viscoelastic media are determined. Explicit fundamental solutions of the Cauchy problem are constructed for some cases isotropic and anisotropic non-locality.

  4. Observation of Non-Local Transport Phenomena with SMBI in HL-2A

    Institute of Scientific and Technical Information of China (English)

    SUN Hong-Juan; LIU Yong; DING Xuan-Tong; YAO Liang-Hua; FENG Bei-Bin; LI Wei; PAN Yu-Dong; LIU Ze-Tian; DUAN Xu-Ru; YANG Qing-Wei

    2007-01-01

    The non-local transport phenomenon induced by supersonic molecular beam injection (SMBI) was first observed in the HL-2A tokomak. In comparison with the phenomena induced by other methods in various tokamaks, it has its own feature: the effect induced by SMBI in HL-2A lasts much longer than that induced by pellet injection in other similar size tokomaks. Both the bolometer radiation and Hα emission decrease when the non-local effect appears. This suggests that an electron transport barrier has been formed at the position just outside the q = 1 surface when the non-local effect appears.

  5. Non-locality in quantum field theory due to general relativity

    Energy Technology Data Exchange (ETDEWEB)

    Calmet, Xavier, E-mail: x.calmet@sussex.ac.uk; Croon, Djuna, E-mail: d.croon@sussex.ac.uk; Fritz, Christopher, E-mail: c.fritz@sussex.ac.uk [Physics and Astronomy, University of Sussex, Falmer, BN1 9QH, Brighton (United Kingdom)

    2015-12-19

    We show that general relativity coupled to a quantum field theory generically leads to non-local effects in the matter sector. These non-local effects can be described by non-local higher dimensional operators which remarkably have an approximate shift symmetry. When applied to inflationary models, our results imply that small non-Gaussianities are a generic feature of models based on general relativity coupled to matter fields. However, these effects are too small to be observable in the cosmic microwave background.

  6. Higher-order local and non-local correlations for 1D strongly interacting Bose gas

    Science.gov (United States)

    Nandani, EJKP; Römer, Rudolf A.; Tan, Shina; Guan, Xi-Wen

    2016-05-01

    The correlation function is an important quantity in the physics of ultracold quantum gases because it provides information about the quantum many-body wave function beyond the simple density profile. In this paper we first study the M-body local correlation functions, g M , of the one-dimensional (1D) strongly repulsive Bose gas within the Lieb-Liniger model using the analytical method proposed by Gangardt and Shlyapnikov (2003 Phys. Rev. Lett. 90 010401; 2003 New J. Phys. 5 79). In the strong repulsion regime the 1D Bose gas at low temperatures is equivalent to a gas of ideal particles obeying the non-mutual generalized exclusion statistics with a statistical parameter α =1-2/γ , i.e. the quasimomenta of N strongly interacting bosons map to the momenta of N free fermions via {k}i≈ α {k}iF with i=1,\\ldots ,N. Here γ is the dimensionless interaction strength within the Lieb-Liniger model. We rigorously prove that such a statistical parameter α solely determines the sub-leading order contribution to the M-body local correlation function of the gas at strong but finite interaction strengths. We explicitly calculate the correlation functions g M in terms of γ and α at zero, low, and intermediate temperatures. For M = 2 and 3 our results reproduce the known expressions for g 2 and g 3 with sub-leading terms (see for instance (Vadim et al 2006 Phys. Rev. A 73 051604(R); Kormos et al 2009 Phys. Rev. Lett. 103 210404; Wang et al 2013 Phys. Rev. A 87 043634). We also express the leading order of the short distance non-local correlation functions x}1)\\cdots {{{\\Psi }}}\\dagger ({x}M){{\\Psi }}({y}M)\\cdots {{\\Psi }}({y}1)> of the strongly repulsive Bose gas in terms of the wave function of M bosons at zero collision energy and zero total momentum. Here {{\\Psi }}(x) is the boson annihilation operator. These general formulas of the higher-order local and non-local correlation functions of the 1D Bose gas provide new insights into the many-body physics.

  7. The non-local implementation of a CNOT gate and single-qubit rotation

    Institute of Scientific and Technical Information of China (English)

    陈立冰

    2002-01-01

    We show how a CNOT gate and single-qubit rotation can be implemented non-locally. We also report on thequantitative relations between these quantum actions, entanglement and classical communication resources required inthe implementation.

  8. Analysis of Stability for Gas-Kinetic Non-Local Traffic Model

    Institute of Scientific and Technical Information of China (English)

    SUN Xi-Ming; DONG Yu-Jie

    2006-01-01

    @@ The gas-kinetic non-local traffic model is improved by taking into account the relative velocity of the correlated vehicles. The stability of different relaxation time modes is analytically investigated with the perturbation method.

  9. Effects of nonmetal doping on electronic structures of NaNbO3 based on hybrid density functional calculation

    Science.gov (United States)

    Shi, Haifeng; Lan, Benyue; Zhang, Chengliang; Ye, Enjia; Nie, Yanguang; Bian, Baoan

    2016-10-01

    The influences of a series of anion doping on the electronic structures of sodium niobate (NaNbO3) have been systematically investigated by density functional theory (DFT) calculations with the hybrid B3LYP functional. As for B(C,P)-doped NaNbO3, the isolated B 2p (C 2p, P 3p) states were formed above the valence band maximum (VBM) of NaNbO3, which were too weak to mix with O 2p states and thus produced band gap narrowing. While the band gap of NaNbO3 was slightly narrowed after F doping. As for S-doped NaNbO3, the S 3p states mixed with O 2p states well and thus reduced the band gap energy. According to the calculation results, we tentatively put forward that S doping would be appropriate for single anion doping NaNbO3, while the B(C,P) elements would be suitable candidates for co-doping NaNbO3.

  10. Graphene oxide-encapsulated carbon nanotube hybrids for high dielectric performance nanocomposites with enhanced energy storage density.

    Science.gov (United States)

    Wu, Chao; Huang, Xingyi; Wu, Xinfeng; Xie, Liyuan; Yang, Ke; Jiang, Pingkai

    2013-05-07

    Polymer-based materials with a high dielectric constant show great potential for energy storage applications. Since the intrinsic dielectric constant of most polymers is very low, the integration of carbon nanotubes (CNTs) into the polymers provides an attractive and promising way to reach a high dielectric constant owing to their outstanding intrinsic physical performances. However, these CNT-based composites usually suffer from high dielectric loss, low breakdown strength and the difficulty to tailor the dielectric constant. Herein, we have designed and fabricated a new class of candidates composed of graphene oxide-encapsulated carbon nanotube (GO-e-CNT) hybrids. The obtained GO-e-CNT-polymer composites not only exhibit a high dielectric constant and low dielectric loss, but also have a highly enhanced breakdown strength and maximum energy storage density. Moreover, the dielectric constant of the composites can be tuned easily by tailoring the loading of GO-e-CNTs. It is believed that the GO shells around CNTs play an important role in realizing the high dielectric performances of the composites. GO shells can not only effectively improve the dispersion of CNTs, but also act as insulation barriers for suppressing leakage current and increasing breakdown strength. Our strategy provides a new pathway to achieve CNT-based polymer composites with high dielectric performances for energy storage applications.

  11. Electronic, structural, and thermodynamic properties of mixed actinide dioxides (U, Pu, Am) O2 from hybrid density functional theory

    Science.gov (United States)

    Ma, Li; Ray, Asok K.

    2010-03-01

    As a continuation of our studies of pure actinide metals using hybrid density functional theory,footnotetextR. Atta-Fynn and A. K. Ray, Europhysics Letters, 85, 27008-p1- p6 (2009); Chemical Physics Letters, 482, 223-227 (2009). we present here a systematic study of the electronic and geometric structure properties of mixed actinide dioxides, U0.5Pu0.5O2, U0.5Am0.5O2, Pu0.5Am0.5 O2 and U0.8Pu0.2O2. The fraction of exact Hartree-Fock exchange used was 40%. To investigate the effect of spin-orbit coupling on the ground state electronic and geometric structure properties, computations have been carried out at two theoretical levels, one at the scalar-relativistic level with no spin-orbit coupling and one at the fully relativistic level with spin-orbit coupling. Thermodynamic properties have been calculated by a coupling of first-principles calculation and lattice dynamics.

  12. Defects Energetics and Electronic Properties of Li Doped ZnO: A Hybrid Hartree-Fock and Density Functional Study

    Institute of Scientific and Technical Information of China (English)

    Xu Sun; You-song Gu; Xue-qiang Wang; Yue Zhang

    2012-01-01

    The electronic properties and stability of Li-doped ZnO with various defects have been studied by calculating the electronic structures and defect formation energies via first-principles calculations using hybrid Hartree-Fock and density functional methods.The results from formation energy calculations show that Li pair complexes have the lowest formation energy in most circumstances and they consume most of the Li content in Li doped ZnO,which make the p-type conductance hard to obtain.The formation of Li pair complexes is the main obstacle to realize p-type conductance in Li doped ZnO.However,the formation energy of Lizn decreases as environment changes from Zn-rich to O-rich and becomes more stable than that of Li-pair complexes at highly O-rich environment.Therefore,p-type conductance can be obtained by Li doped ZnO grown or post annealed in oxygen rich atmosphere.

  13. Chemiluminescent detection of sequential DNA hybridizations to high-density, filter-arrayed cDNA libraries: a subtraction method for novel gene discovery.

    Science.gov (United States)

    Guiliano, D; Ganatra, M; Ware, J; Parrot, J; Daub, J; Moran, L; Brennecke, H; Foster, J M; Supali, T; Blaxter, M; Scott, A L; Williams, S A; Slatko, B E

    1999-07-01

    A chemiluminescent approach for sequential DNA hybridizations to high-density filter arrays of cDNAs, using a biotin-based random priming method followed by a streptavidin/alkaline phosphatase/CDP-Star detection protocol, is presented. The method has been applied to the Brugia malayi genome project, wherein cDNA libraries, cosmid and bacterial artificial chromosome (BAC) libraries have been gridded at high density onto nylon filters for subsequent analysis by hybridization. Individual probes and pools of rRNA probes, ribosomal protein probes and expressed sequence tag probes show correct specificity and high signal-to-noise ratios even after ten rounds of hybridization, detection, stripping of the probes from the membranes and rehybridization with additional probe sets. This approach provides a subtraction method that leads to a reduction in redundant DNA sequencing, thus increasing the rate of novel gene discovery. The method is also applicable for detecting target sequences, which are present in one or only a few copies per cell; it has proven useful for physical mapping of BAC and cosmid high-density filter arrays, wherein multiple probes have been hybridized at one time (multiplexed) and subsequently "deplexed" into individual components for specific probe localizations.

  14. Large-Scale Hybrid Density Functional Theory Calculations in the Condensed-Phase: Ab Initio Molecular Dynamics in the Isobaric-Isothermal Ensemble

    Science.gov (United States)

    Ko, Hsin-Yu; Santra, Biswajit; Distasio, Robert A., Jr.; Wu, Xifan; Car, Roberto

    Hybrid functionals are known to alleviate the self-interaction error in density functional theory (DFT) and provide a more accurate description of the electronic structure of molecules and materials. However, hybrid DFT in the condensed-phase has a prohibitively high associated computational cost which limits their applicability to large systems of interest. In this work, we present a general-purpose order(N) implementation of hybrid DFT in the condensed-phase using Maximally localized Wannier function; this implementation is optimized for massively parallel computing architectures. This algorithm is used to perform large-scale ab initio molecular dynamics simulations of liquid water, ice, and aqueous ionic solutions. We have performed simulations in the isothermal-isobaric ensemble to quantify the effects of exact exchange on the equilibrium density properties of water at different thermodynamic conditions. We find that the anomalous density difference between ice I h and liquid water at ambient conditions as well as the enthalpy differences between ice I h, II, and III phases at the experimental triple point (238 K and 20 Kbar) are significantly improved using hybrid DFT over previous estimates using the lower rungs of DFT This work has been supported by the Department of Energy under Grants No. DE-FG02-05ER46201 and DE-SC0008626.

  15. How the Relativistic Motion Affect Quantum Fisher Information and Bell Non-locality for Multipartite state

    Science.gov (United States)

    Huang, Chun Yu; Ma, Wenchao; Wang, Dong; Ye, Liu

    2017-02-01

    In this work, the quantum fisher information (QFI) and Bell non-locality of a multipartite fermionic system are investigated. Unlike the currently existing research of QFI, we focus our attention on the differences between quantum fisher information and Bell non-locality under the relativistic framework. The results show that although the relativistic motion affects the strength of the non-locality, it does not change the physical structure of non-locality. However, unlike the case of non-locality, the relativistic motion not only influence the precision of the QFI Fϕ but also broke the symmetry of the function Fϕ. The results also show that for a special multipartite system, , the number of particles of a initial state do not affect the Fθ. Furthermore, we also find that Fθ is completely unaffected in non-inertial frame if there are inertial observers. Finally, in view of the decay behavior of QFI and non-locality under the non-inertial frame, we proposed a effective scheme to battle against Unruh effect.

  16. Fluctuation signatures of rotation reversals and non-local transport events in KSTAR L-mode plasmas

    CERN Document Server

    Shi, Yuejiang

    2016-01-01

    Experiments in KSTAR tokamak show that non-local heat transport (NLT) is closely connected to toroidal rotation reversal. We demonstrate that NLT can be affected by electron cyclotron resonance heating (ECH), and the intrinsic rotation direction follows the changes of NLT. The cut-off density of NLT can be significantly extended by ECH. Without ECH, NLT disappears as the line averaged density ne increases above 1.25*10e19me-3. By applying ECH, NLT reappears with the ne= 2.4*10e19me-3. At the same density level, the core toroidal rotation also changes from counter-current to co-current direction by applying ECH. The poloidal flow of turbulence in core plasma estimated from MIR is in electron diamagnetic direction in ECH plasmas and ion diamagnetic direction in high density OH plasma. The auto-power spectra of density fluctuation measured by MIR are almost the same in the outer region for ECH and OH plasma. On the other hand, in the core region of ECH plasmas, the power spectra of the density fluctuations are b...

  17. Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution.

    Science.gov (United States)

    Cui, Wei; Lansac, Yves; Lee, Hochun; Hong, Seung-Tae; Jang, Yun Hee

    2016-09-14

    Complex formation between lithium (Li(+)) ions and electrolyte molecules would affect the ionic conductivity through the electrolyte in lithium-ion batteries (LIBs). We hence revisit the solvation number of Li(+) in the most commonly used ethylene carbonate (EC) electrolyte. The solvation number n of Li(+)(EC)n in the first solvation shell of Li(+) is estimated on the basis of the free energy calculated by the density functional theory combined with a hybrid solvation model where the explicit solvation shell of Li(+) is immersed in a free volume of an implicit bulk solvent. This new hybrid solvation (implicit and explicit) model predicts the most probable solvation number (n = 4) and solvation free energy (-91.3 kcal mol(-1)) of Li(+) in a good agreement with those predicted by calculations employing simpler solvation models (either implicit or explicit). The desolvation (n = 2) of Li(0)(EC)n upon reduction near anodes is also well described with this new hybrid model.

  18. Non-local dynamics governing the self-induced motion of a planar vortex filament

    Science.gov (United States)

    Van Gorder, Robert A.

    2015-06-01

    While the Hasimoto planar vortex filament is one of the few exact solutions to the local induction approximation (LIA) approximating the self-induced motion of a vortex filament, it is natural to wonder whether such a vortex filament solution would exist for the non-local Biot-Savart dynamics exactly governing the filament motion, and if so, whether the non-local effects would drastically modify the solution properties. Both helical vortex filaments and vortex rings are known to exist under both the LIA and non-local Biot-Savart dynamics; however, the planar filament is a bit more complicated. In the present paper, we demonstrate that a planar vortex filament solution does exist for the non-local Biot-Savart formulation, provided that a specific non-linear integral equation (governing the spatial structure of such a filament) has a non-trivial solution. By using the Poincaré-Lindstedt method, we are able to obtain an accurate analytical approximation to the solution of this integral equation under physically reasonable assumptions. To obtain these solutions, we approximate local effects near the singularity of the integral equation using the LIA and non-local effects using the Biot-Savart formulation. Mathematically, the results constitute an analytical solution to an interesting nonlinear singular integro-differential equation in space and time variables. Physically, these results show that planar vortex filaments exist and maintain their forms under the non-local Biot-Savart formulation, as one would hope. Due to the regularization approach utilized, we are able to compare the structure of the planar filaments obtained under both LIA and Biot-Savart formulations in a rather straightforward manner, in order to determine the role of the non-locality on the structure of the planar filament.

  19. A hybrid method for predicting the microstructure of polymers with complex architecture: combination of single-chain simulation with density functional theory.

    Science.gov (United States)

    Cao, Dapeng; Jiang, Tao; Wu, Jianzhong

    2006-04-28

    A hybrid method is proposed to investigate the microstructure of various polymeric fluids confined between two parallel surfaces. The hybrid method combines a single-chain Monte Carlo (MC) simulation for the ideal-gas part of the Helmholtz energy and a density functional theory (DFT) for the excess part that arises from nonbonded intersegment interactions. The latter consists of a modified fundamental measure theory for excluded-volume effect, the first-order thermodynamics perturbation theory for chain connectivity, and a mean-field approximation for the van der Waals attraction. In comparison with a conventional DFT, the hybrid method avoids calculation of the time-consuming recursive functions and is directly applicable to polymers with arbitrary molecular architecture. Its numerical performance has been validated by extensive comparisons with MC data for the density distributions of totally flexible, semiflexible, or rigid polymers and those with starlike architecture. Special attention is also given to the formation of a nematic monolayer by rigid molecules laying perpendicular to a planar surface. The hybrid method predicts the surface pressure versus surface coverage in good agreement with experiment.

  20. Hybrid density functional calculations of the defect properties of ZnO:Rh and ZnO:Ir

    Energy Technology Data Exchange (ETDEWEB)

    Muñoz Ramo, David, E-mail: dm586@cam.ac.uk; Bristowe, Paul D., E-mail: pdb1000@cam.ac.uk

    2014-03-31

    We report density functional calculations of the atomic and electronic structure of the spinel phases ZnRh{sub 2}O{sub 4} and ZnIr{sub 2}O{sub 4} as well as crystalline ZnO lightly doped (1 at.%) with Rh and Ir ions using the B3LYP hybrid functional. Calculations for the spinels show band gaps (∼ 3 eV) and lattice parameters (∼ 2% difference) in reasonable agreement with experimental data. Incorporation of the transition metals into ZnO induces local distortions in the lattice and the appearance of metal d levels in the low gap region and near the conduction band minimum, with a d–d splitting of about 2 eV, which reduces the effective transparency of the material. Addition of a hole to the simulation cell of both spinels and doped ZnO leads to charge localization in the neighbourhood of Rh/Ir accompanied by local lattice deformations to form a small polaron which may lead to low hole mobility. We calculate polaron diffusion barriers in the spinels and obtain values around 0.02–0.03 eV. These very low barrier energies suggest that at high Rh/Ir concentrations polaron hopping is not going to be detected at room temperature. - Highlights: • Rh/Ir incorporation into ZnO at low doping induces local distortions in the lattice. • Localized levels appear in the gap of ZnO:Rh/ZnO:Ir near band edges. • Hole trapping is found in ZnO:Rh/ZnO:Ir and in the ZnRh{sub 2}O{sub 4}/ZnIr{sub 2}O{sub 4} spinels. • Hole diffusion barriers in the spinels are very small.

  1. Electronic structures and phonon free energies of LaCoO3 using hybrid-exchange density functional theory

    Science.gov (United States)

    Mukhopadhyay, S.; Finnis, M. W.; Harrison, N. M.

    2013-03-01

    Hybrid-exchange density functional theory has been used to model the electronic structure of LaCoO3. Based on a rhombohedral unit cell of R3¯c symmetry containing two Co atoms we find a mixed spin phase, comprising alternating low and high spin Co+3 ions, with a total energy at 0 K just 57 meV per formula unit above that of a nonmagnetic semiconducting ground state. In the mixed spin phase the high-spin Co+3 ions have spin moments of 3.1μB and the state is insulating with a band gap of 2.2 eV. Our calculations suggest that the effective on-site Coulomb repulsion energy Ueff on Co+3 ions is spin dependent. The Ueff on Co+3 ions is 7.1 eV and 8.5 eV for the nonmagnetic ground state and for the magnetic high spin state, respectively. For the mixed spin state, two different Ueff are estimated for two Co+3 ions in the unit cell having different spin states, 8.0 eV for the high-spin Co+3 ion and 7.0 eV for the low-spin Co+3 ion. An estimate of the harmonic phonon free energy suggests that this mixed spin phase would become the more stable phase as the temperature increases, which is consistent with experimental evidence. An alternative intermediate spin state is higher in energy at all temperatures.

  2. Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

    Science.gov (United States)

    Varini, Nicola; Ceresoli, Davide; Martin-Samos, Layla; Girotto, Ivan; Cavazzoni, Carlo

    2013-08-01

    One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems where periodicity and symmetry play a crucial role in reducing the computational workload. With growing compute power capability and the development of improved DFT methods, the range of potential applications is now including other scientific areas such as Chemistry and Biology. However, cross disciplinary combinations of traditional Solid-State Physics, Chemistry and Biology drastically improve the system complexity while reducing the degree of periodicity and symmetry. Large simulation cells containing of hundreds or even thousands of atoms are needed to model these kind of physical systems. The treatment of those systems still remains a computational challenge even with modern supercomputers. In this paper we describe our work to improve the scalability of Quantum ESPRESSO (Giannozzi et al., 2009 [3]) for treating very large cells and huge numbers of electrons. To this end we have introduced an extra level of parallelism, over electronic bands, in three kernels for solving computationally expensive problems: the Sternheimer equation solver (Nuclear Magnetic Resonance, package QE-GIPAW), the Fock operator builder (electronic ground-state, package PWscf) and most of the Car-Parrinello routines (Car-Parrinello dynamics, package CP). Final benchmarks show our success in computing the Nuclear Magnetic Response (NMR) chemical shift of a large biological assembly, the electronic structure of defected amorphous silica with hybrid exchange-correlation functionals and the equilibrium atomic structure of height Porphyrins anchored to a Carbon Nanotube, on many thousands of CPU cores.

  3. Non-local currents and the structure of eigenstates in planar discrete systems with local symmetries

    Energy Technology Data Exchange (ETDEWEB)

    Röntgen, M., E-mail: mroentge@physnet.uni-hamburg.de [Zentrum für optische Quantentechnologien, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany); Morfonios, C.V., E-mail: christian.morfonios@physnet.uni-hamburg.de [Zentrum für optische Quantentechnologien, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany); Diakonos, F.K., E-mail: fdiakono@phys.uoa.gr [Department of Physics, University of Athens, GR-15771 Athens (Greece); Schmelcher, P., E-mail: pschmelc@physnet.uni-hamburg.de [Zentrum für optische Quantentechnologien, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany); The Hamburg Centre for Ultrafast Imaging, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg (Germany)

    2017-05-15

    Local symmetries are spatial symmetries present in a subdomain of a complex system. By using and extending a framework of so-called non-local currents that has been established recently, we show that one can gain knowledge about the structure of eigenstates in locally symmetric setups through a Kirchhoff-type law for the non-local currents. The framework is applicable to all discrete planar Schrödinger setups, including those with non-uniform connectivity. Conditions for spatially constant non-local currents are derived and we explore two types of locally symmetric subsystems in detail, closed-loops and one-dimensional open ended chains. We find these systems to support locally similar or even locally symmetric eigenstates. - Highlights: • We extend the framework of non-local currents to discrete planar systems. • Structural information about the eigenstates is gained. • Conditions for the constancy of non-local currents are derived. • We use the framework to design two types of example systems featuring locally symmetric eigenstates.

  4. Optimal densities of alkali metal atoms in an optically pumped K-Rb hybrid atomic magnetometer considering the spatial distribution of spin polarization.

    Science.gov (United States)

    Ito, Yosuke; Sato, Daichi; Kamada, Keigo; Kobayashi, Tetsuo

    2016-07-11

    An optically pumped K-Rb hybrid atomic magnetometer can be a useful tool for biomagnetic measurements due to the high spatial homogeneity of its sensor property inside a cell. However, because the property varies depending on the densities of potassium and rubidium atoms, optimization of the densities is essential. In this study, by using the Bloch equations of K and Rb and considering the spatial distribution of the spin polarization, we confirmed that the calculation results of spin polarization behavior are in good agreement with the experimental data. Using our model, we calculated the spatial distribution of the spin polarization and found that the optimal density of K atoms is 3 × 1019 m-3 and the optimal density ratio is nK/nRb ~ 400 to maximize the output signal and enhance spatial homogeneity of the sensor property.

  5. 1D Ni-Co oxide and sulfide nanoarray/carbon aerogel hybrid nanostructures for asymmetric supercapacitors with high energy density and excellent cycling stability.

    Science.gov (United States)

    Hao, Pin; Tian, Jian; Sang, Yuanhua; Tuan, Chia-Chi; Cui, Guanwei; Shi, Xifeng; Wong, C P; Tang, Bo; Liu, Hong

    2016-09-15

    The fabrication of supercapacitor electrodes with high energy density and excellent cycling stability is still a great challenge. A carbon aerogel, possessing a hierarchical porous structure, high specific surface area and electrical conductivity, is an ideal backbone to support transition metal oxides and bring hope to prepare electrodes with high energy density and excellent cycling stability. Therefore, NiCo2S4 nanotube array/carbon aerogel and NiCo2O4 nanoneedle array/carbon aerogel hybrid supercapacitor electrode materials were synthesized by assembling Ni-Co precursor needle arrays on the surface of the channel walls of hierarchical porous carbon aerogels derived from chitosan in this study. The 1D nanostructures grow on the channel surface of the carbon aerogel vertically and tightly, contributing to the enhanced electrochemical performance with ultrahigh energy density. The energy density of NiCo2S4 nanotube array/carbon aerogel and NiCo2O4 nanoneedle array/carbon aerogel hybrid asymmetric supercapacitors can reach up to 55.3 Wh kg(-1) and 47.5 Wh kg(-1) at a power density of 400 W kg(-1), respectively. These asymmetric devices also displayed excellent cycling stability with a capacitance retention of about 96.6% and 92% over 5000 cycles.

  6. Entanglement Capabilities of Non-local Hamiltonians with Maximally Entangled Ancillary Particles

    Institute of Scientific and Technical Information of China (English)

    YE Peng; ZHENG Yizhuang

    2004-01-01

    @@ The entanglement capacity of non-local two-qubit Hamiltonians with maximally entangled ancillary particles are investigated.We gain a complete expression of entanglement capacity and show that the maximal entanglement capacity Γmax of a non-local Hamiltonian with ancillary particles will be never less than the maximal entanglement capacity Γ*max of the non-local Hamiltonian without ancillary particles.By defining relative entanglement rate η=Γmax /Γ*max (Γmax, Γ*max are maximal entanglement rate with and without ancillas respectively), we find the range of the values of relative entanglement rate is 1η1.3220.

  7. Pion-to-photon transition distribution amplitudes in the non-local chiral quark model

    CERN Document Server

    Kotko, Piotr

    2008-01-01

    We apply the non-local chiral quark model to study vector and axial pion-to-photon transition amplitudes that are needed as a nonperturbative input to estimate the cross section of pion annihilation into the real and virtual photon. We use a simple form of the non-locality that allows to perform all calculations in the Minkowski space and guaranties polynomiality of the TDA's. We note only residual dependence on the precise form of the cut-off function, however vector TDA that is symmetric in skewedness parameter in the local quark model is no longer symmetric in the non-local case. We calculate also the transition form-factors and compare them with existing experimental parametrizations.

  8. Using domain walls to perform non-local measurements with high spin signal amplitudes

    Science.gov (United States)

    Savero Torres, W.; Pham, V.-T.; Zahnd, G.; Laczkowski, P.; Nguyen, V.-D.; Beigné, C.; Notin, L.; Jamet, M.; Marty, A.; Vila, L.; Attané, J.-P.

    2016-07-01

    Standard non-local measurements require lateral spin-valves with two different ferromagnetic electrodes, to create and to detect the spin accumulation. Here we show that non-local measurements can also be performed in a cross-shaped nanostructure, made of a single ferromagnetic wire connected to an orthogonal non-magnetic wire. A magnetic domain wall located underneath the ferromagnetic/non-magnetic interface is used to control the magnetizations of the injection and detection zones. As these zones can be very close, our results display spin signals possessing amplitudes larger than those obtained in conventional non-local measurements. We also show that this method can be used as a domain wall detection technique.

  9. Non-local two phase flow momentum transport in S BWR

    Energy Technology Data Exchange (ETDEWEB)

    Espinosa P, G.; Salinas M, L.; Vazquez R, A., E-mail: gepe@xanum.uam.mx [Universidad Autonoma Metropolitana, Unidad Iztapalapa, Area de Ingenieria en Recursos Energeticos, Apdo. Postal 55-535, 09340 Ciudad de Mexico (Mexico)

    2015-09-15

    The non-local momentum transport equations derived in this work contain new terms related with non-local transport effects due to accumulation, convection, diffusion and transport properties for two-phase flow. For instance, they can be applied in the boundary between a two-phase flow and a solid phase, or in the boundary of the transition region of two-phase flows where the local volume averaging equations fail. The S BWR was considered to study the non-local effects on the two-phase flow thermal-hydraulic core performance in steady-state, and the results were compared with the classical local averaging volume conservation equations. (Author)

  10. A Two-Step Regularization Framework for Non-Local Means

    Institute of Scientific and Technical Information of China (English)

    孙忠贵; 陈松灿; 乔立山

    2014-01-01

    As an effective patch-based denoising method, non-local means (NLM) method achieves favorable denoising performance over its local counterparts and has drawn wide attention in image processing community. The implementation of NLM can formally be decomposed into two sequential steps, i.e., computing the weights and using the weights to compute the weighted means. In the first step, the weights can be obtained by solving a regularized optimization. And in the second step, the means can be obtained by solving a weighted least squares problem. Motivated by such observations, we establish a two-step regularization framework for NLM in this paper. Meanwhile, using the framework, we reinterpret several non-local filters in the unified view. Further, taking the framework as a design platform, we develop a novel non-local median filter for removing salt-pepper noise with encouraging experimental results.

  11. Analysis of immune system gene expression in small rheumatoid arthritis biopsies using a combination of subtractive hybridization and high-density cDNA arrays.

    Science.gov (United States)

    Zanders, E D; Goulden, M G; Kennedy, T C; Kempsell, K E

    2000-01-13

    Subtractive hybridization of cDNAs generated from synovial RNA which had been isolated from patients with rheumatoid arthritis (RA) or normal controls was used in conjunction with high-density array hybridization to identify genes of immunological interest. The method was designed to detect gene expression in small needle biopsy specimens by means of a prior amplification of nanogram amounts of total RNA to full-length cDNA using PCR. The latter was cut with Rsa I, ligated with adapters, hybridized with unmodified driver cDNA, and subjected to suppression subtraction PCR. Differentially expressed products were cloned into E. coli and picked into 384 well plates. Inserts were obtained by PCR across the multiple cloning site, and the products arrayed at high density on nylon filters. The subtracted cDNAs were also labelled by random priming for use as probes for library screening. The libraries chosen were the subtracted one described above and a set of 45,000 ESTs from the I.M. A.G.E consortium. Clones showing positive hybridization were identified by sequence analysis and homology searching. The results showed that the subtracted hybridization approach could identify many gene fragments expressed at different levels, the most abundant being immunoglobulins and HLA-DR. The expression profile was characteristic of macrophage, B cell and plasma cell infiltration with evidence of interferon induction. In addition, a significant number of sequences without matches in the nucleotide databases were obtained, this demonstrates the utility of the method in finding novel gene fragments for further characterisation as potential members of the immune system. Although RA was studied here, the technology is applicable to any disease process even in cases where amounts of tissue may be limited.

  12. Existence of solutions for a third order non-local equation appearing in crack dynamics

    CERN Document Server

    Imbert, Cyril

    2010-01-01

    In this paper, we prove the existence of non-negative solutions for a non-local third order degenerate parabolic equation arising in the modeling of hydraulic fractures. The equation is similar to the well-known thin film equation, but the Laplace operator is replaced by a Dirichlet-to-Neumann type operator (which can be defined using the periodic Hilbert transform). The main difficulties are due to the fact that this equation is non-local, and that the natural energy estimates are not as good as in the case of the thin film equation.

  13. [A fast non-local means algorithm for denoising of computed tomography images].

    Science.gov (United States)

    Kang, Changqing; Cao, Wenping; Fang, Lei; Hua, Li; Cheng, Hong

    2012-11-01

    A fast non-local means image denoising algorithm is presented based on the single motif of existing computed tomography images in medical archiving systems. The algorithm is carried out in two steps of prepossessing and actual possessing. The sample neighborhood database is created via the data structure of locality sensitive hashing in the prepossessing stage. The CT image noise is removed by non-local means algorithm based on the sample neighborhoods accessed fast by locality sensitive hashing. The experimental results showed that the proposed algorithm could greatly reduce the execution time, as compared to NLM, and effectively preserved the image edges and details.

  14. Cosmology of modified gravity with a non-local f(R)

    CERN Document Server

    Dimitrijevic, I; Grujic, J; Koshelev, A S; Rakic, Z

    2015-01-01

    We consider a modification of GR with a special type of a non-local f(R). The structure of the non-local operators is motivated by the string field theory and p-adic string theory. We pay special account to the stability of the de Sitter solution in our model and formulate the conditions on the model parameters to have a stable configuration. Relevance of unstable configurations for the description of the de Sitter phase during inflation is discussed. Special physically interesting values of parameters are studied in details.

  15. Chimera states and the interplay between initial conditions and non-local coupling

    Science.gov (United States)

    Kalle, Peter; Sawicki, Jakub; Zakharova, Anna; Schöll, Eckehard

    2017-03-01

    Chimera states are complex spatio-temporal patterns that consist of coexisting domains of coherent and incoherent dynamics. We study chimera states in a network of non-locally coupled Stuart-Landau oscillators. We investigate the impact of initial conditions in combination with non-local coupling. Based on an analytical argument, we show how the coupling phase and the coupling strength are linked to the occurrence of chimera states, flipped profiles of the mean phase velocity, and the transition from a phase- to an amplitude-mediated chimera state.

  16. Convergence of capillary fluid models: from the non-local to the local Korteweg model

    CERN Document Server

    Charve, Frédéric

    2011-01-01

    In this paper we are interested in the barotropic compressible Navier-Stokes system endowed with a non-local capillarity tensor depending on a small parameter $\\epsilon$ such that it heuristically tends to the local Korteweg system. After giving some physical motivations related to the theory of non-classical shocks (see [28]) we prove global well-posedness (in the whole space $R^d$ with $d\\geq 2$) for the non-local model and we also prove the convergence, as $\\epsilon$ goes to zero, to the solution of the local Korteweg system.

  17. Heat Transport of Non-Local Effect with Modulated SMBI on HL-2A

    Institute of Scientific and Technical Information of China (English)

    SUN Hong-Juan; DING Xuan-Tong; YAO Liang-Hua; FENG Bei-Bin; LIU Ze-Tian; GAO Ya-Dong; LI Wei; LI Xue-Hong; DUAN Xu-Ru; YANG Qing-Wei

    2009-01-01

    Modulated supersonic molecular beam (SMB) injection is introduced to study transport features of non-local transport phenomenon on HL-2A.Repetitive non-local effect induced by modulated SMBI allows Fourier transformation of the temperature perturbation,yielding detailed investigation of the pulse propagation. Fourier analysis provides evidence for existence of internal transport barriers.Meanwhile,experimental progress of nonlocal effect was made in the HL-2A Tokamak in 2007.The core electron temperature Te rise increases from 18% to more than 40% and the duration of the Te rise could be prolonged by changing the conditions of SMB injection.

  18. Multitracer technique for galaxy bispectrum - An application to constraints on non-local primordial non-Gaussianities -

    CERN Document Server

    Yamauchi, Daisuke; Takahashi, Keitaro

    2016-01-01

    We explore the use of galaxy bispectra with multitracer technique as a possible probe of primordial non-Gaussianities. We forecast future constraints on non-linearity parameters, $f_{\\rm NL}^{\\rm eq}$ and $f_{\\rm NL}^{\\rm orth}$, which respectively characterize the equilateral- and orthogonal-types primordial bispectra,and show that the multitracer analysis would be effective with reducing the cosmic-variance noise if the number density of galaxies is high enough. We find that the measurement of galaxy bispectrum by future galaxy surveys can reach the constraints on the non-local type primordial non-Gaussianities to the level severer than current one which has been obtained by cosmic microwave background observations.

  19. Comment on: Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0 (J. Chem. Phys. 136, 174103 (2012))

    CERN Document Server

    Kesharwani, Manoj Kumar; Martin, Jan M L

    2015-01-01

    We have compared the performance of Grimme style DH/DSD and Zhang-Xu-Goddard type xDH/xDSD forms for double hybrids. In the DH and DSD forms, KS orbitals with elevated HF exchange and damped DFT correlation are used, while in the xDH and xDSD forms, the KS orbitals are obtained from a conventional hybrid functional with undamped DFT correlation. Generally, the difference in performance between DSD and xDSD functionals is small, slightly favoring xDSD. Augmentation of the xDH form with either same-spin MP2 correlation or a dispersion correction markedly improves performance. Best xDSD results appear to be obtained for orbitals obtained with `exact exchange' fractions in the 50-70% range. The orbitals for xDSD appear to be fairly transferable between different correlation functionals.

  20. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    Energy Technology Data Exchange (ETDEWEB)

    Del Ben, Mauro, E-mail: delben@chem.uzh.ch; Hutter, Jürg, E-mail: hutter@chem.uzh.ch [Department of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich (Switzerland); VandeVondele, Joost, E-mail: joost.vandevondele@mat.ethz.ch [Department of Materials, ETH Zurich, Wolfgang-Pauli-Strasse 27, CH-8093 Zurich (Switzerland)

    2015-08-07

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance.

  1. Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures.

    Science.gov (United States)

    Chan, Bun; Radom, Leo

    2011-09-13

    A variety of combinations of B-LYP-based double-hybrid density functional theory (DHDFT) procedures and basis sets have been examined. A general observation is that the optimal combination of exchange contributions is in the proximity of 30% Becke 1988 (B88) exchange and 70% Hartree-Fock (HF) exchange, while for the correlation contributions, the use of independently optimized spin-component-scaled Møller-Plesset second-order perturbation theory (SCS-MP2) parameters (MP2OS and MP2SS) is beneficial. The triple-ζ Dunning aug'-cc-pVTZ+d and Pople 6-311+G(3df,2p)+d basis sets are found to be cost-effective for DHDFT methods. As a result, we have formulated the DuT-D3 DHDFT procedure, which employs the aug'-cc-pVTZ+d basis set and includes 30% B88 and 70% HF exchange energies, 59% LYP, 47% MP2OS, and 36% MP2SS correlation energies, and a D3 dispersion correction with the parameters s6 = 0.5, sr,6 = 1.569, and s8 = 0.35. Likewise, the PoT-D3 DHDFT procedure was formulated with the 6-311+G(3df,2p)+d basis set and has 32% B88 and 68% HF exchange energies, 63% LYP, 46% MP2OS, and 27% MP2SS correlation energies, and the D3 parameters s6 = 0.5, sr,6 = 1.569, and s8 = 0.30. Testing using the large E3 set of 740 energies demonstrates the robustness of these methods. Further comparisons show that the performance of these methods, particularly DuT-D3, compares favorably with the previously reported DSD-B-LYP and DSD-B-LYP-D3 methods used in conjunction with quadruple-ζ aug'-pc3+d and aug'-def2-QZVP basis sets but at lower computational expense. The previously reported ωB97X-(LP)/6-311++G(3df,3pd) procedure also performs very well. Our findings highlight the cost-effectiveness of appropriate- and moderate-sized triple-ζ basis sets in the application of DHDFT procedures.

  2. Hybrid density functional based study on the band structure of trioctahedral mica and its dependence on the variation of Fe(2+) content.

    Science.gov (United States)

    Timón, V; Praveen, C S; Escamilla-Roa, E; Valant, M

    2013-07-01

    A hybrid density functional based study of a phyllosilicate (PS) is presented here for the first time. Using all-electron electronic structure calculations with the B3LYP hybrid functional, we have investigated the electronic and structural properties of a series of trioctahedral 1M-polytype K-bearing micas starting from phlogopite (the Mg-end member), ending with the annite (the Fe-end member), and passing through the biotite (a solid solution of the end members). Electronic band gap is calculated for all the compositions and nature of the electronic transition is discussed with the aid of band structure and density of states plots. An excellent agreement with the available experimental data has been observed. An insulator to semiconductor transition is explained on the basis of orbital hybridization. A further comparison is made using the pure GGA functional. For the completeness of the study, the dielectric properties of phlogopite are calculated using the coupled perturbed Kohn-Sham scheme, as implemented within the CRYSTAL09 code.

  3. Quality Assurance of Non-Local Accounting Programs Conducted in Hong Kong

    Science.gov (United States)

    Cheng, Mei-Ai; Leung, Noel W.

    2014-01-01

    This study examines the current government policy and institutional practice on quality assurance of non-local accounting programs conducted in Hong Kong. Both international guidelines, national regulations and institutional frameworks in higher education and transnational higher education, and professional practice in accounting education are…

  4. Small and Medium-Sized Information Technology Firms: Assessment of Non-Local Partnership Facilitators

    Science.gov (United States)

    Findikoglu, Melike Nur

    2012-01-01

    A two-phased qualitative study was conducted to explore the facilitators of non-local (i.e. domestic or international) partnerships formed by small- and medium-sized firms (SME). Rooted in trust, proximity and dynamic capabilities lenses, the study focused on behaviors of SMEs performing in dynamic, competitive and highly interlinked industry, the…

  5. On characterizing non-locality and anisotropy for the magnetorotational instability

    DEFF Research Database (Denmark)

    Nauman, Farrukh; Blackman, Eric G.

    2014-01-01

    The extent to which angular momentum transport in accretion discs is primarily local or non-local and what determines this is an important avenue of study for understanding accretion engines. Taking a step along this path, we analyse simulations of the magnetorotational instability (MRI...

  6. A geometric theory of non-local two-qubit operations

    CERN Document Server

    Zhang, J; Whaley, K B; Sastry, S; Zhang, Jun; Vala, Jiri; Sastry, Shankar

    2003-01-01

    We study non-local two-qubit operations from a geometric perspective. By applying a Cartan decomposition to su(4), we find that the geometric structure of non-local gates is a 3-Torus. We derive the invariants for local transformations, and connect these local invariants to the coordinates of the 3-Torus. Since different points on the 3-Torus may correspond to the same local equivalence class, we use the Weyl group theory to reduce the symmetry. We show that the local equivalence classes of two-qubit gates are in one-to-one correspondence with the points in a tetrahedron except on the base. We then study the properties of perfect entanglers, that is, the two-qubit operations that can generate maximally entangled states from some initially separable states. We provide criteria to determine whether a given two-qubit gate is a perfect entangler and establish a geometric description of perfect entanglers by making use of the tetrahedral representation of non-local gates. We find that exactly half the non-local ga...

  7. A NEW COMBINED LOCAL AND NON-LOCAL PBL MODEL FOR METEOROLOGY AND AIR QUALITY MODELING

    Science.gov (United States)

    A new version of the Asymmetric Convective Model (ACM) has been developed to describe sub-grid vertical turbulent transport in both meteorology models and air quality models. The new version (ACM2) combines the non-local convective mixing of the original ACM with local eddy diff...

  8. Non-local Lee-Wick modes in the fermionic Myers-Pospelov model

    CERN Document Server

    Lopez-Sarrion, Justo

    2011-01-01

    General solutions and dispersion relations are given explicitly in the Lorentz invariance violating fermionic sector of the Myers and Pospelov theory. We quantize the theory and identify Lee-Wick modes due to the higher time-derivative terms. We analyze the non local character of these modes and discuss the loss of microcausality.

  9. Parameter-Free Compressed Sensing Reconstruction using Statistical Non-Local Self-Similarity Filtering

    NARCIS (Netherlands)

    Doneva, M.; Nielsen, T.; Boernert, P.

    2012-01-01

    In this work, we present a CS reconstruction based on statistical non-local self-similarity filtering (STAINLeSS), in which the parameters are entirely determined by the noise estimation in the receive channels obtained from a standard noise measurement. The method achieves improved image quality co

  10. A NEW COMBINED LOCAL AND NON-LOCAL PBL MODEL FOR METEOROLOGY AND AIR QUALITY MODELING

    Science.gov (United States)

    A new version of the Asymmetric Convective Model (ACM) has been developed to describe sub-grid vertical turbulent transport in both meteorology models and air quality models. The new version (ACM2) combines the non-local convective mixing of the original ACM with local eddy diff...

  11. A Robust and Fast Non-Local Means Algorithm for Image Denoising

    Institute of Scientific and Technical Information of China (English)

    Yan-Li Liu; Jin Wang; Xi Chen; Yan-Wen Guo; Qun-Sheng Peng

    2008-01-01

    In the paper, we propose a robust and fast image denoising method. The approach integrates both Non- Local means algorithm and Laplacian Pyramid. Given an image to be denoised, we first decompose it into Laplacian pyramid. Exploiting the redundancy property of Laplacian pyramid, we then perform non-local means on every level image of Laplacian pyramid. Essentially, we use the similarity of image features in Laplacian pyramid to act as weight to denoise image. Since the features extracted in Laplacian pyramid are localized in spatial position and scale, they are much more able to describe image, and computing the similarity between them is more reasonable and more robust. Also, based on the efficient Summed Square Image (SSI) scheme and Fast Fourier Transform (FFT), we present an accelerating algorithm to break the bottleneck of non-local means algorithm - similarity computation of compare windows. After speedup, our algorithm is fifty times faster than original non-local means algorithm. Experiments demonstrated the effectiveness of our algorithm.

  12. Global Existence and Blowup for a Parabolic Equation with a Non-Local Source and Absorption

    DEFF Research Database (Denmark)

    Ling, Zhi; Lin, Zhigui; Pedersen, Michael

    2013-01-01

    In this paper we consider a double fronts free boundary problem for a parabolic equation with a non-local source and absorption. The long time behaviors of the solutions are given and the properties of the free boundaries are discussed. Our results show that if the initial value is sufficiently...

  13. Seismic data filtering using non-local means algorithm based on structure tensor

    Science.gov (United States)

    Yang, Shuai; Chen, Anqing; Chen, Hongde

    2017-05-01

    Non-Local means algorithm is a new and effective filtering method. It calculates weights of all similar neighborhoods' center points relative to filtering point within searching range by Gaussian weighted Euclidean distance between neighborhoods, then gets filtering point's value by weighted average to complete the filtering operation. In this paper, geometric distance of neighborhood's center point is taken into account in the distance measure calculation, making the non-local means algorithm more reasonable. Furthermore, in order to better protect the geometry structure information of seismic data, we introduce structure tensor that can depict the local geometrical features of seismic data. The coherence measure, which reflects image local contrast, is extracted from the structure tensor, is integrated into the non-local means algorithm to participate in the weight calculation, the control factor of geometry structure similarity is added to form a non-local means filtering algorithm based on structure tensor. The experimental results prove that the algorithm can effectively restrain noise, with strong anti-noise and amplitude preservation effect, improving PSNR and protecting structure information of seismic image. The method has been successfully applied in seismic data processing, indicating that it is a new and effective technique to conduct the structure-preserved filtering of seismic data.

  14. Non-local and nonlinear background suppression method controlled by multi-scale clutter metric

    Science.gov (United States)

    Gong, Jinnan; Hou, Qingyu; Zhang, Wei; Zhi, Xiyang

    2015-07-01

    To improve the detection performance for non-morphological multi-scale target in IR image containing complex cloud clutter, on basis of cloud scenario self-similarity feature, a non-local and nonlinear background suppression algorithm controlled by multi-scale clutter metric is presented. According to the classical achievements on cloud structure, self-similarity and relativity of cloud clutter on image for target detection is deeply analyzed by classical indicators firstly. Then we establish multi-scale clutter metric method based on LoG operator to describe scenes feature for controlled suppression method. After that, non-local means based on optimal strength similarity metric as non-local processing, and multi-scale median filter and on minimum gradient direction as local processing are set up. Finally linear fusing principle adopting clutter metric for local and non-local processing is put forward. Experimental results by two kinds of infrared imageries show that compared with classical and similar methods, the proposed method solves the existing problems of targets energy attenuation and suppression degradation in strongly evolving regions in previous methods. By evaluating indicators, the proposed method has a superior background suppression performance by increasing the BSF and ISCR 2 times at least.

  15. Non-Local Propagation of Correlations in Quantum Systems with Long-Range Interactions

    Science.gov (United States)

    2014-07-10

    LETTER doi:10.1038/nature13450 Non-local propagation of correlations in quantum systems with long-range interactions Philip Richerme1, Zhe -Xuan Gong1...2013). 29. James, D. F. V. Quantum dynamics of cold trapped ions with application to quantum computation. Appl. Phys. B 66, 181–190 (1998). 30. Wang

  16. Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Duc; Moses, Gregory [University of Wisconsin—Madison, 1500 Engineering Drive, Madison, Wisconsin 53706 (United States); Delettrez, Jacques [Laboratory for Laser Energetics of the University of Rochester, 250 East River Road, Rochester, New York 14623 (United States)

    2015-08-15

    An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester.

  17. Towards a resolution of the cosmological singularity in non-local higher derivative theories of gravity

    NARCIS (Netherlands)

    Biswas, T.; Koivisto, T.; Mazumdar, A.

    2010-01-01

    One of the greatest problems of standard cosmology is the Big Bang singularity. Previously it has been shown that non-local ghostfree higher-derivative modifications of Einstein gravity in the ultra-violet regime can admit non-singular bouncing solutions. In this paper we study in more details the d

  18. Towards a resolution of the cosmological singularity in non-local higher derivative theories of gravity

    NARCIS (Netherlands)

    Biswas, T.; Koivisto, T.; Mazumdar, A.

    2010-01-01

    One of the greatest problems of standard cosmology is the Big Bang singularity. Previously it has been shown that non-local ghostfree higher-derivative modifications of Einstein gravity in the ultra-violet regime can admit non-singular bouncing solutions. In this paper we study in more details the

  19. Geodesically Complete Metrics Induce Boundary Non-locality in Holography: Consequences for the Entanglement Entropy

    CERN Document Server

    La Nave, Gabriele

    2016-01-01

    We show explicitly that the full structure of IIB string theory is needed to remove the non-localities that arise in boundary conformal theories that border hyperbolic spaces on AdS$_5$. Specifically, using the Caffarelli/Silvestri\\cite{caffarelli}, Graham/Zworski\\cite{graham}, and Chang/Gonzalez\\cite{chang:2010} extension theorems, we prove that the boundary operator conjugate to bulk p-forms with negative mass in geodesically complete metrics is inherently a non-local operator, specifically the fractional conformal Laplacian. The non-locality, which arises even in compact spaces, applies to any degree p-form such as a gauge field. We show that the boundary theory contains fractional derivatives of the longitudinal components of the gauge field if the gauge field in the bulk along the holographic direction acquires a mass via the Higgs mechanism. The non-locality is shown to vanish once the metric becomes incomplete, for example, either 1) asymptotically by adding N transversely stacked Dd-branes or 2) exact...

  20. Measurements and non-local thermodynamic equilibrium modeling of mid-Z plasma emission

    Energy Technology Data Exchange (ETDEWEB)

    Jacquet, L., E-mail: laurent.jacquet@cea.fr; Primout, M.; Kaiser, P.; Clouët, J. F.; Girard, F.; Villette, B.; Reverdin, C.; Oudot, G. [CEA, DAM, DIF, F-91297 Arpajon (France)

    2015-12-15

    The x-ray yields from laser-irradiated thin foils of iron, copper, zinc, and germanium have been measured in the soft and multi-keV x-ray ranges at the OMEGA laser at the Laboratory for Laser Energetics. The incident laser power had a pre-pulse to enhance the x-ray emission of a 1 ns flat-top main pulse. The experimental results have been compared with post-shot simulations performed with the two-dimensional radiation-hydrodynamics code FCI2. A new non-local thermodynamic equilibrium model, NOO-RAD, have been incorporated into FCI2. In this approach, the plasma ionization state is in-line calculated by the atomic physics NOHEL package. In the soft x-ray bands, both simulations using RADIOM [M. Busquet, Phys. Fluids B 5, 4191 (1993)] and NOO-RAD clearly over-predict the powers and energies measured by a broad-band spectrometer. In one case (the iron foil), the discrepancy between the measured and simulated x-ray output is nevertheless significantly reduced when NOO-RAD is used in the simulations. In the multi-keV x-ray bands, the simulations display a strong sensitivity to the coupling between the electron thermal conductivity and the NLTE models, and for some particular combinations of these, provide a close match to the measured emission. The comparison between the measured and simulated H-like to He-like line-intensity ratios deduced from high-resolution spectra indicates higher experimental electron temperatures were achieved, compared to the simulated ones. Measurements of the plasma conditions have been achieved using the Thomson-scattering diagnostic. The electron temperatures are found to range from 3 to 5 keV at the end of the laser pulse and are greater than predicted by the simulations. The measured flow velocities are in reasonable agreement with the calculated ones. This last finding gives us confidence in our numerical predictions for the plasma parameters, which are over that time mainly determined by hydrodynamics, such as the mass densities and

  1. Specific non-local interactions are not necessary for recovering native protein dynamics.

    Directory of Open Access Journals (Sweden)

    Bhaskar Dasgupta

    Full Text Available The elastic network model (ENM is a widely used method to study native protein dynamics by normal mode analysis (NMA. In ENM we need information about all pairwise distances, and the distance between contacting atoms is restrained to the native value. Therefore ENM requires O(N2 information to realize its dynamics for a protein consisting of N amino acid residues. To see if (or to what extent such a large amount of specific structural information is required to realize native protein dynamics, here we introduce a novel model based on only O(N restraints. This model, named the 'contact number diffusion' model (CND, includes specific distance restraints for only local (along the amino acid sequence atom pairs, and semi-specific non-local restraints imposed on each atom, rather than atom pairs. The semi-specific non-local restraints are defined in terms of the non-local contact numbers of atoms. The CND model exhibits the dynamic characteristics comparable to ENM and more correlated with the explicit-solvent molecular dynamics simulation than ENM. Moreover, unrealistic surface fluctuations often observed in ENM were suppressed in CND. On the other hand, in some ligand-bound structures CND showed larger fluctuations of buried protein atoms interacting with the ligand compared to ENM. In addition, fluctuations from CND and ENM show comparable correlations with the experimental B-factor. Although there are some indications of the importance of some specific non-local interactions, the semi-specific non-local interactions are mostly sufficient for reproducing the native protein dynamics.

  2. Specific non-local interactions are not necessary for recovering native protein dynamics.

    Science.gov (United States)

    Dasgupta, Bhaskar; Kasahara, Kota; Kamiya, Narutoshi; Nakamura, Haruki; Kinjo, Akira R

    2014-01-01

    The elastic network model (ENM) is a widely used method to study native protein dynamics by normal mode analysis (NMA). In ENM we need information about all pairwise distances, and the distance between contacting atoms is restrained to the native value. Therefore ENM requires O(N2) information to realize its dynamics for a protein consisting of N amino acid residues. To see if (or to what extent) such a large amount of specific structural information is required to realize native protein dynamics, here we introduce a novel model based on only O(N) restraints. This model, named the 'contact number diffusion' model (CND), includes specific distance restraints for only local (along the amino acid sequence) atom pairs, and semi-specific non-local restraints imposed on each atom, rather than atom pairs. The semi-specific non-local restraints are defined in terms of the non-local contact numbers of atoms. The CND model exhibits the dynamic characteristics comparable to ENM and more correlated with the explicit-solvent molecular dynamics simulation than ENM. Moreover, unrealistic surface fluctuations often observed in ENM were suppressed in CND. On the other hand, in some ligand-bound structures CND showed larger fluctuations of buried protein atoms interacting with the ligand compared to ENM. In addition, fluctuations from CND and ENM show comparable correlations with the experimental B-factor. Although there are some indications of the importance of some specific non-local interactions, the semi-specific non-local interactions are mostly sufficient for reproducing the native protein dynamics.

  3. A note on analytical solutions of nonlinear fractional 2D heat equation with non-local integral terms

    Indian Academy of Sciences (India)

    O S IYIOLA; F D ZAMAN

    2016-10-01

    In this paper, we consider the (2+1) nonlinear fractional heat equation with non-local integral terms and investigate two different cases of such non-local integral terms. The first has to do with the time-dependent non-local integral term and the second is the space-dependent non-local integral term. Apart from the nonlinear nature of these formulations, the complexity due to the presence of the non-local integral terms impelled us to use a relatively new analytical technique called q-homotopy analysis method to obtain analytical solutions to both cases in the form of convergent series with easily computable components. Our numerical analysis enables us to show the effects of non-local terms and the fractional-order derivative on the solutions obtained by this method.

  4. Directly Grown Nanostructured Electrodes for High Volumetric Energy Density Binder-Free Hybrid Supercapacitors: A Case Study of CNTs//Li4Ti5O12

    Science.gov (United States)

    Zuo, Wenhua; Wang, Chong; Li, Yuanyuan; Liu, Jinping

    2015-01-01

    Hybrid supercapacitor (HSC), which typically consists of a Li-ion battery electrode and an electric double-layer supercapacitor electrode, has been extensively investigated for large-scale applications such as hybrid electric vehicles, etc. Its application potential for thin-film downsized energy storage systems that always prefer high volumetric energy/power densities, however, has not yet been explored. Herein, as a case study, we develop an entirely binder-free HSC by using multiwalled carbon nanotube (MWCNT) network film as the cathode and Li4Ti5O12 (LTO) nanowire array as the anode and study the volumetric energy storage capability. Both the electrode materials are grown directly on carbon cloth current collector, ensuring robust mechanical/electrical contacts and flexibility. Our 3 V HSC device exhibits maximum volumetric energy density of ~4.38 mWh cm-3, much superior to those of previous supercapacitors based on thin-film electrodes fabricated directly on carbon cloth and even comparable to the commercial thin-film lithium battery. It also has volumetric power densities comparable to that of the commercial 5.5 V/100 mF supercapacitor (can be operated within 3 s) and has excellent cycling stability (~92% retention after 3000 cycles). The concept of utilizing binder-free electrodes to construct HSC for thin-film energy storage may be readily extended to other HSC electrode systems.

  5. Fabrication of very-low-density, high-stiffness carbon fiber/aluminum hybridized composite with ultra-low density and high stiffness (M-11)

    Science.gov (United States)

    Suzuki, Tomoo

    1993-01-01

    Fabrication of a composite material with ultra-low density and high stiffness in microgravity is the objective of the investigation. The composite structure to be obtained is a random three-dimensional array of high modulus, short carbon fibers bonded at contact points by an aluminum alloy coated on the fibers. The material is highly porous and thus has a very low density. The motivation toward the investigation, simulation experiments, choice of the component materials, and on-flight experiment during ballistic trajectory of a NASDA rocket, are described.

  6. Expression of very low density lipoprotein receptor in the vascular wall. Analysis of human tissues by in situ hybridization and immunohistochemistry

    DEFF Research Database (Denmark)

    Multhaupt, H A; Gåfvels, M E; Kariko, K

    1996-01-01

    for the uptake and transport of triglyceride-rich lipoproteins, and perhaps facilitate the development of atherosclerosis in hypertriglyceridemic individuals, we used in situ hybridization and immunohistochemistry to determine whether VLDL receptor mRNA and protein was expressed in human vascular tissue. We......The recently cloned very low density lipoprotein (VLDL) receptor binds triglyceride-rich, apolipoprotein-E-containing lipoproteins with high affinity. The observation that VLDL receptor mRNA is abundantly expressed in extracts of tissues such as skeletal muscle and heart, but not liver, has led...... tissue suggests a potentially important role for this receptor in normal and pathophysiological vascular processes....

  7. Entanglement: A myth introducing non-locality in any quantum theory

    CERN Document Server

    Prikas, Athanasios

    2007-01-01

    The purposes of the present article are: a) To show that non-locality leads to the transfer of certain amounts of energy and angular momentum at very long distances, in an absolutely strange and unnatural manner, in any model reproducing the quantum mechanical results. b) To prove that non-locality is the result only of the zero spin state assumption for distant particles, which explains its presence in any quantum mechanical model. c) To reintroduce locality, simply by denying the existence of the zero spin state in nature (the so-called highly correlated, or EPR singlet state) for particles non-interacting with any known field. d) To propose a realizable experiment to clarify if two remote (and thus non-interacting with a known field) particles, supposed to be correlated as in Bell-type experiments, are actually in zero spin state.

  8. Tests of Quantum Gravity-Induced Non-Locality via Opto-mechanical Experiments

    CERN Document Server

    Belenchia, Alessio; Liberati, Stefano; Marin, Francesco; Marino, Francesco; Ortolan, Antonello

    2016-01-01

    The nonrelativistic limit of nonlocal modifications to the Klein Gordon operator is studied, and the experimental possibilities of casting stringent constraints on the nonlocality scale via planned and/or current optomechanical experiments are discussed. Details of the perturbative analysis and semianalitical simulations leading to the dynamical evolution of a quantum harmonic oscillator in the presence of non locality reported in [1], together with a comprehensive account of the experimental methodology with particular regard to sensitivity limitations related to thermal decoherence time and active cooling of the oscillator, are given. Finally, a strategy for detecting non-locality scales of the order of $10^{- 22} \\div 10^{- 26}$ m by means of the spontaneous time periodic squeezing of quantum coherent states is provided.

  9. Inverse dualisation and non-local dualities between Einstein gravity and supergravities

    CERN Document Server

    Chen, C M; Sharakin, S A; Chen, Chiang-Mei; Gal'tsov, Dmitri V.; Sharakin, Sergei A.

    2002-01-01

    We investigate non-local dualities between suitably compactified higher-dimensional Einstein gravity and supergravities which can be revealed if one reinterprets the dualised Kaluza-Klein two-forms in $D>4$ as antisymmetric forms belonging to supergravities. We find several examples of such a correspondence including one between the six-dimensional Einstein gravity and the four-dimensional Einstein-Maxwell-dilaton-axion theory (truncated N=4 supergravity), and others between the compactified eleven and ten-dimensional supergravities and the eight or ten-dimensional pure gravity. The Killing spinor equation of the D=11 supergravity is shown to be equivalent to the geometric Killing spinor equation in the dual gravity. We give several examples of using new dualities for solution generation and demonstrate how $p$-branes can be interpreted as non-local duals of pure gravity solutions. New supersymmetric solutions are presented including $M2\\subset 5$-brane with two rotation parameters.

  10. Inverse dualization and non-local dualities between Einstein gravity and supergravities

    CERN Document Server

    Chen Chiang Mei; Sharakin, S A

    2002-01-01

    We investigate non-local dualities between suitably compactified higher dimensional Einstein gravity and supergravities which can be revealed if one reinterprets the dualized Kaluza-Klein 2-forms in D>4 as antisymmetric forms belonging to supergravities. We find several examples of such a correspondence including one between the six-dimensional Einstein gravity and the four-dimensional Einstein-Maxwell-dilaton-axion theory (truncated N=4 supergravity), and others between the compactified eleven- and ten-dimensional supergravities and the eight- or ten-dimensional pure gravity. The Killing spinor equation of the D=11 supergravity is shown to be equivalent to the geometric Killing spinor equation in the dual gravity. We give several examples of using new dualities for solution generation and demonstrate how p-branes can be interpreted as non-local duals of pure gravity solutions. New supersymmetric solutions are presented including M2 subset of 5-brane with two rotation parameters.

  11. Non-Local Fractional Differential-Based Approach for Image Enhancement

    Directory of Open Access Journals (Sweden)

    Da-Li Chen

    2013-09-01

    Full Text Available This study proposed an image enhancing method which is based on the non-local fractional order differential operator. In this method, a matrix form representation of discrete fractional order differentiation is introduced to enhance the digital image, which is effective to reduce the computation error caused by the traditional local approximate method of the fractional order differentiation. The proposed enhancing method is able to make effective use of the whole image information and improve the enhancing performance of the image enhancing algorithm based on the local mask. The color image enhancing strategy based on the non-local fractional differential also is given. A lot of experiments demonstrate that the proposed method is capable of enhancing gray and color image effectively.

  12. Uniqueness theorem for the non-local ionization source in glow discharge and hollow cathode

    CERN Document Server

    Gorin, Vladimir V

    2012-01-01

    The paper is devoted to the proof of the uniqueness theorem for solution of the equation for the non-local ionization source in a glow discharge and a hollow cathode in general 3D geometry. The theorem is applied to wide class of electric field configurations, and to the walls of discharge volume, which have a property of incomplete absorption of the electrons. Cathode is regarded as interior singular source, which is placed arbitrarily close to the wall. The existence of solution is considered also. During the proof of the theorem many of useful structure formulae are obtained. Elements of the proof structure, which have arisen, are found to have physical sense. It makes clear physical construction of non-local electron avalanche, which builds a source of ionization in glow discharge at low pressures. Last has decisive significance to understand the hollow cathode discharge configuration and the hollow cathode effect.

  13. Longitudinally Vibrating Elastic Rods with Locally and Non-Locally Reacting Viscous Dampers

    Directory of Open Access Journals (Sweden)

    Şefaatdin Yüksel

    2005-01-01

    Full Text Available Eigencharacteristics of a longitudinally vibrating elastic rod with locally and non-locally reacting damping are analyzed. The rod is considered as a continuous system and complex eigenfrequencies are determined as solution of a characteristic equation. The variation of the damping ratios with respect to damper locations and damping coefficients for the first four eigenfrequencies are obtained. It is shown that at any mode of locally or non-locally damped elastic rod, the variation of damping ratio with damper location is linearly proportional to absolute value of the mode shape of undamped system. It is seen that the increasing damping coefficient does not always increase the damping ratio and there are optimal values for the damping ratio. Optimal values for external damping coefficients of viscous dampers and locations of the dampers are presented.

  14. Super-accelerating bouncing cosmology in asymptotically free non-local gravity

    Energy Technology Data Exchange (ETDEWEB)

    Calcagni, Gianluca [CSIC, Instituto de Estructura de la Materia, Madrid (Spain); Modesto, Leonardo [Fudan University, Department of Physics and Center for Field Theory and Particle Physics, Shanghai (China); Nicolini, Piero [Johann Wolfgang Goethe-Universitaet, Frankfurt Institute for Advanced Studies (FIAS) und Institut fuer Theoretische Physik, Frankfurt am Main (Germany)

    2014-08-15

    Recently, evidence has been collected that a class of gravitational theories with certain non-local operators is renormalizable. We consider one such model which, at the linear perturbative level, reproduces the effective non-local action for the light modes of bosonic closed string-field theory. Using the property of asymptotic freedom in the ultraviolet and fixing the classical behavior of the scale factor at late times, an algorithm is proposed to find general homogeneous cosmological solutions valid both at early and late times. Imposing a power-law classical limit, these solutions (including anisotropic ones) display a bounce, instead of a big-bang singularity, and super-accelerate near the bounce even in the absence of an inflaton or phantom field. (orig.)

  15. Solving the Einstein Podolksy Rosen puzzle: a possible origin of non-locality

    CERN Document Server

    Hofer, Werner A

    2011-01-01

    So far no mechanism is known, which could connect the two measurements in a Bell-type experiment with a speed beyond the speed of light, commonly considered the ultimate limit of propagation of any field-like interaction. Here, we suggest such a mechanism, based on the phase of a photon field during its propagation. We show that two measurements, corresponding to two independent rotations of the fields, are connected, even if no signal passes from one point of measurement to the other. The non-local connection of a photon pair is the result of its origin at a common source, where the two fields acquire a well defined phase difference. Therefore, it is not actually a non-local effect in any conventional sense.

  16. The origin of non-locality in Aspect-type experiments

    CERN Document Server

    Hofer, Werner A

    2011-01-01

    So far no mechanism is known, which could connect the two measurements in an Aspect-type experiment. Here, we suggest such a mechanism, based on the phase of a photon's field during propagation. We show that two polarization measurements are correlated, even if no signal passes from one point of measurement to the other. The non-local connection of a photon pair is the result of its origin at a common source, where the two fields acquire a well defined phase difference. Therefore, it is not actually a non-local effect in any conventional sense. We expect that the model and the detailed analysis it allows will have a major impact on quantum cryptography and quantum computation.

  17. Identification, characterization and evolution of non-local quasi-Lagrangian structures in turbulence

    Institute of Scientific and Technical Information of China (English)

    Yue Yang

    2016-01-01

    The recent progress on non-local Lagrangian and quasi-Lagrangian structures in turbulence is reviewed. The quasi-Lagrangian structures, e.g., vortex surfaces in vis-cous flow, gas-liquid interfaces in multi-phase flow, and flame fronts in premixed combustion, can show essential Lagrangian following properties, but they are able to have topological changes in the temporal evolution. In addition, they can represent or influence the turbulent flow field. The challenges for the investigation of the non-local structures include their identification, characterization, and evolution. The improving understanding of the quasi-Lagrangian struc-tures is expected to be helpful to elucidate crucial dynamics and develop structure-based predictive models in turbulence.

  18. The non-local universe the new physics and matters of the mind

    CERN Document Server

    Nadeau, Robert

    2002-01-01

    Classical physics states that physical reality is local, or that a measurement at one point in space cannot cannot influence what occurs at another beyond a fairly short distance. Until recently this seemed like an immutable truth in nature. However, in 1997 experiments were conducted in which light particles (photons) originated under certain conditions and traveled in opposite directions to detectors located about seven miles apart. The amazing results indicated that the photons "interacted" or "communicated" with one another instantly or "in no time," leading to the revelation that physical reality is non-local--a discovery that Robert Nadeau and Menas Kafatos view as "the most momentous in the history of science.". In pursuing this groundbreaking argument, the authors provide a fascinating history of developments that led to the discovery of non-locality and the sometimes heated debate between the great scientists responsible for these discoveries. What this new knowledge reveals, the authors conclude, is...

  19. Non-local generation of entanglement of photons which do not meet each other

    CERN Document Server

    Roesch, J; Pan, J W; Yang, T; Yin, J; Jing, Xian-Min; Pan, Jian-Wei; Roesch, Juergen; Yang, Tao; Yin, Juan

    2006-01-01

    We report for the first time in an ancilla-free process a non-local entanglement between two single photons which do not meet. For our experiment we derive a simple and efficient method to entangle two single photons using post-selection technology. The photons are guided into an interferometer setup without the need for ancilla photons for projection into the Bell-states. After passing the output ports, the photons are analyzed using a bell state analyzer on each side. The experimental data clearly shows a non-local interaction between these photons, surpassing the limit set by the CHSH-inequality with an S-value of 2.54 and 24 standard deviations.

  20. Tests of Quantum Gravity induced non-locality via opto-mechanical quantum oscillators

    CERN Document Server

    Belenchia, Alessio; Liberati, Stefano; Marin, Francesco; Marino, Francesco; Ortolan, Antonello

    2015-01-01

    Several quantum gravity scenarios lead to physics below the Planck scale characterised by nonlocal, Lorentz invariant equations of motion. We show that such non-local effective field theories lead to a modified Schr\\"odinger evolution in the nonrelativistic limit. In particular, the nonlocal evolution of opto-mechanical quantum oscillators is characterised by a spontaneous periodic squeezing that cannot be generated by environmental effects. We discuss constraints on the nonlocality obtained by past experiments, and show how future experiments (already under construction) will either see such effects or otherwise cast severe bounds on the non-locality scale (well beyond the current limits set by the Large Hadron Collider). This paves the way for table top, high precision experiments on massive quantum objects as a promising new avenue for testing some quantum gravity phenomenology.

  1. Non-local form factors for curved-space antisymmetric fields

    CERN Document Server

    Netto, Tiberio de Paula

    2016-01-01

    In the recent paper Buchbinder, Kirillova and Pletnev presented formal arguments concerning quantum equivalence of free massive antisymmetric tensor fields of second and third rank to the free Proca theory and massive scalar field with minimal coupling to gravity, respectively. We confirm this result using explicit covariant calculations of non-local form factors based on the heart-kernel technique, and discuss the discontinuity of quantum contributions in the massless limit.

  2. Volume law for the entanglement entropy in non-local QFTs

    Energy Technology Data Exchange (ETDEWEB)

    Shiba, Noburo [Yukawa Institute for Theoretical Physics (YITP),Kyoto University,Kyoto 606-8502 (Japan); Takayanagi, Tadashi [Yukawa Institute for Theoretical Physics (YITP),Kyoto University,Kyoto 606-8502 (Japan); Kavli Institute for the Physics and Mathematics of the Universe,University of Tokyo,Kashiwa, Chiba 277-8582 (Japan)

    2014-02-07

    In this paper, we present a simple class of non-local field theories whose ground state entanglement entropy follows a volume law as long as the size of subsystem is smaller than a certain scale. We will confirm this volume law both from numerical calculations and from analytical estimation. This behavior fits nicely with holographic results for spacetimes whose curvatures are much smaller than AdS spaces such as those in the flat spacetime.

  3. Volume law for the entanglement entropy in non-local QFTs

    Science.gov (United States)

    Shiba, Noburo; Takayanagi, Tadashi

    2014-02-01

    In this paper, we present a simple class of non-local field theories whose ground state entanglement entropy follows a volume law as long as the size of subsystem is smaller than a certain scale. We will confirm this volume law both from numerical calculations and from analytical estimation. This behavior fits nicely with holographic results for spacetimes whose curvatures are much smaller than AdS spaces such as those in the flat spacetime.

  4. Volume Law for the Entanglement Entropy in Non-local QFTs

    CERN Document Server

    Shiba, Noburo

    2014-01-01

    In this paper, we present a simple class of non-local field theories whose ground state entanglement entropy follows a volume law as long as the size of subsystem is smaller than a certain scale. We will confirm this volume law both from numerical calculations and from analytical estimation. This behavior fits nicely with holographic results for spacetimes whose curvatures are much smaller than AdS spaces such as those in the flat spacetime.

  5. Implementation of non-local quantum controlled-NOT gate with multiple targets

    Institute of Scientific and Technical Information of China (English)

    Libing Chen(陈立冰); Hong Lu(路洪)

    2004-01-01

    We show how a non-local quantum controlled-NOT (CNOT) gate with multiple targets can be implemented with unit fidelity and unit probability. The explicit quantum circuit for implementing the operation is presented. Two schemes for probabilistic implementing the operation via partially entangled quantum channels with unit fidelity are put forward. The overall physical resources required for accomplishing these schemes are different, and the successful implementation probabilities are also different.

  6. The averaging of non-local Hamiltonian structures in Whitham's method

    CERN Document Server

    Maltsev, A Y

    1999-01-01

    We consider the m-phase Whitham's averaging method and propose the procedure of "averaging" of non-local Hamiltonian structures. The procedure is based on the existence of sufficient number of local commuting integrals of the system and gives the Poisson bracket of Ferapontov type for the Whitham system. The method can be considered as the generalization of the Dubrovin-Novikov procedure for the local field-theoretical brackets.

  7. Non-local electron energy probability function in a plasma expanding along a magnetic nozzle.

    Directory of Open Access Journals (Sweden)

    Roderick William Boswell

    2015-03-01

    Full Text Available Electron energy probability functions (eepfs have been measured along the axis of low pressure plasma expanding in a magnetic nozzle. The eepf at the maximum magnetic field of the nozzle shows a depleted tail commencing at an energy corresponding to the measured potential drop in the magnetic nozzle. The eepfs measured along the axis demonstrate that the potential and kinetic energies of the electrons are conserved and confirm the non-local collisionless kinetics of the electron dynamics.

  8. Rooted-tree network for optimal non-local gate implementation

    Science.gov (United States)

    Vyas, Nilesh; Saha, Debashis; Panigrahi, Prasanta K.

    2016-09-01

    A general quantum network for implementing non-local control-unitary gates, between remote parties at minimal entanglement cost, is shown to be a rooted-tree structure. Starting from a five-party scenario, we demonstrate the local implementation of simultaneous class of control-unitary(Hermitian) and multiparty control-unitary gates in an arbitrary n-party network. Previously, established networks are turned out to be special cases of this general construct.

  9. Non-Local Ductile Damage Formulations for Sheet Bulk Metal Forming

    Science.gov (United States)

    Beese, Steffen; Loehnert, Stefan; Wriggers, Peter

    2016-08-01

    A ductile damage model for sheet bulk metal forming processes and its efficient and accurate treatment in the context of the Finite Element Method is presented. The damage is introduced as a non-local field to overcome pathological mesh dependency. Since standard elements tend to show volumetric locking in the bulk forming process a mixed formulation is implemented in the commercial software simufact.forming to obtain better results.

  10. Measurement As Spontaneous Symmetry Breaking, Non-locality and Non-Boolean Holism

    CERN Document Server

    Ghose, Partha

    2010-01-01

    It is shown that having degenerate ground states over the domain of the wavefunction of a system is a sufficient condition for a quantum system to act as a measuring apparatus for the system. Measurements are then instances of spontaneous symmetry breaking to one of these ground states, induced by environmental perturbations. Together with non-Boolean holism this constitutes an optimal formulation of quantum mechanics that does not imply non-locality.

  11. Possible detection of causality violation in a non-local scalar model

    Energy Technology Data Exchange (ETDEWEB)

    Haque, Asrarul; Joglekar, Satish D [Department of Physics, IIT Kanpur, Kanpur 208016 (India)], E-mail: ahaque@iitk.ac.in, E-mail: sdj@iitk.ac.in

    2009-02-13

    We consider the possibility that there may be causality violation detectable at higher energies. We take a scalar non-local theory containing a mass scale {lambda} as a model example and make a preliminary study of how the causality violation can be observed. We show how to formulate an observable whose detection would signal causality violation. We study the range of energies (relative to {lambda}) and couplings to which the observable can be used.

  12. The non-local universe : the new physics and matters of the mind

    Science.gov (United States)

    Nadeau, Robert; Kafatos, Menas

    Classical physics states that physical reality is local, or that a measurement at one point in space cannot influence what occurs at another beyond a fairly short distance. However, In 1997, experiments were conducted in which light particles (photons) originated under certain conditions and traveled in opposite directions to detectors located about seven miles apart. The amazing results indicated that the photons "interacted" or "communicated" with one another instantly or "in no time," leading to the revelation that physical reality is non-local--a discovery that Robert Nadeau and Menas Kafatos view as "the most momentous in the history of science."In pursuing this groundbreaking argument, the authors provide a fascinating history of developments that led to the discovery of non-locality and the sometimes heated debate between the great scientists responsible for these discoveries. What this new knowledge reveals, the authors conclude, is that the connection between mind and nature is far more intimate than we previously dared to imagine. What they offer is a revolutionary look at the implications of non-locality, implications that reach deep into that most intimate aspect of humanity--consciousness.

  13. Post-Newtonian parameter γ in generalized non-local gravity

    Science.gov (United States)

    Zhang, Xue; Wu, YaBo; Yang, WeiQiang; Zhang, ChengYuan; Chen, BoHai; Zhang, Nan

    2017-10-01

    We investigate the post-Newtonian parameter γ and derive its formalism in generalized non-local (GNL) gravity, which is the modified theory of general relativity (GR) obtained by adding a term m 2 n-2 R☐-n R to the Einstein-Hilbert action. Concretely, based on parametrizing the generalized non-local action in which gravity is described by a series of dynamical scalar fields ϕ i in addition to the metric tensor g μν, the post-Newtonian limit is computed, and the effective gravitational constant as well as the post-Newtonian parameters are directly obtained from the generalized non-local gravity. Moreover, by discussing the values of the parametrized post-Newtonian parameters γ, we can compare our expressions and results with those in Hohmann and Järv et al. (2016), as well as current observational constraints on the values of γ in Will (2006). Hence, we draw restrictions on the nonminimal coupling terms F̅ around their background values.

  14. Non-locality requires fine tuning and multi-degenerate vacua

    CERN Document Server

    Bennett, D L

    2005-01-01

    Our Multiple Point Principle (MPP) states that the realized values for e.g. the parameters of the standard model correspond to having a maximally degenerate vacuum. In the original appearence of MPP the gauge coupling values were predicted to within experimental uncertainties. A mechanism for fine-tuning follows in a natural way from the MPP. Using the cosmological constant as a example, we attempt to justify the assertion that at least a mild form of non-locality is inherent to fine-tuning. This mild form - namely an interaction between pairs of spacetime points that is identical for all pairs regardless of spacetime separation - is insured by requiring non-local action contributions to be reparametrization invariant. However, even this form of non-locality potentially harbours time-machine-like paradoxes. These are seemingly avoided by the MPP fine-tuning mechanism. A (favorable)comparison of the results of MPP in the original lattice gauge theory context with a new implementation with monopoles that uses M...

  15. Power-counting theorem for non-local matrix models and renormalisation

    CERN Document Server

    Grosse, H; Grosse, Harald; Wulkenhaar, Raimar

    2003-01-01

    Solving the exact renormalisation group equation a la Wilson-Polchinski perturbatively, we derive a power-counting theorem for general matrix models with arbitrarily non-local propagators. The power-counting degree is determined by three different scaling dimensions of the cut-off propagator and various topological data of ribbon graphs. The main application is the renormalisation problem of field theories on noncommutative R^D written in matrix formulation. It turns out that the propagator for the real scalar field has anomalous scaling dimensions, which for D>2 result in arbitrarily high power-counting degrees of divergence. This feature is known as UV/IR-mixing, which we conclude to emerge in any non-local matrix model with anomalous scaling dimensions of the propagator. Models in which the propagator has regular scaling dimensions are for D=2,4 power-counting renormalisable but acquire due to non-locality an infinite number of relevant or marginal interactions. By a reduction-of-couplings mechanism it is ...

  16. Non-Local Analysis of Forming Limits of Ductile Material Considering Void Growth

    Institute of Scientific and Technical Information of China (English)

    Youngsuk Kim

    2003-01-01

    The current study performed a finite element analysis of the strain localization behavior of a voided ductile material using a non-local plasticity formulation in which the yield strength depends on both an equivalent plastic strain measurement (hardening parameter) and Laplacian equivalent. The introduction of gradient terms to the yield function was found to play an important role in simulating the strain localization behavior of the voided ductile material. The effect of the mesh size and characteristic length on the strain localization were also investigated. An FEM simulation based on the proposed non-local plasticity revealed that the load-strain curves of the voided ductile material subjected to plane strain tension converged to one curve, regardless of the mesh size. In addition, the results using non-local plasticity also exhibited that the dependence of the deformation behavior of the material on the mesh size was much less sensitive than that with classical local plasticity and could be successfully eliminated through the introduction of a large value for the characteristic length.

  17. Spin-Hall Non-Local Transport Mediated by a Magnetic Insulator

    Science.gov (United States)

    Ramezani Masir, Massoud; Chen, Hua; Sodemann, Inti; MacDonald, Allan. H.

    Magnetic systems with easy-plane order support dissipationless spin supercurrents that can lead to non-local coupling between electrically separated conductors. Recently the electrical properties of a system containing two magnetic multilayer stacks with perpendicular magnetic anisotropy electrodes and a shared easy-plane magnetic layer have been discussed. In this research we discuss a closely related system in which the two conducting channels that are coupled by the easy-plane magnetic layer are co-planar thin film metals with large spin Hall effects. We theoretically explained the non-local relationship between the current-voltage relationships of two thin film metallic conductors. Coupling occurs because both conductors inject spins into the magnetic insulator and because this information is communicated between conductors via exchange interactions within the magnetic system. We investigate the non-local transport properties of the system in the macrospin and long thin nanomagnet limits, deriving conditions for the critical currents and using solutions to the Landau-Liftshitz-Gilbert equation to characterize the dynamic steady state case. This work was supported by as part of SHINES, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # SC0012670.

  18. Generalised Quadratic Curvature, Non-Local Infrared Modifications of Gravity and Newtonian Potentials

    CERN Document Server

    Conroy, Aindriu; Mazumdar, Anupam; Teimouri, Ali

    2014-01-01

    Metric theories of gravity are studied, beginning with a general action that is quadratic in curvature and allows infinite inverse powers of the d'Alembertian operator, resulting in infrared non-local extensions of general relativity. The field equations are derived in full generality and their consistency is checked by verifying the Bianchi identities. The weak-field limit is computed and a straightforward algorithm is presented to infer the post-Newtonian corrections directly from the action. We then apply this to various infrared gravity models including non-local $Rf(R/ \\Box)$ cosmology and non-local dark energy and massive gravity models. Generically the Newtonian potentials are not identical and deviate from the $1/r$ behaviour at large distances. However, the former does not occur in a specific class of theories that does not introduce additional degrees of freedom in flat spacetime. A new nonlocal model within this class is proposed, defined by the exponential of the inverse d'Alembertian. This model ...

  19. The influence of non-locality on fluctuation effects for 3D short-ranged wetting

    Energy Technology Data Exchange (ETDEWEB)

    Parry, A O; Bernardino, N R [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Romero-Enrique, J M [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Sevilla, Apartado de Correos 1065, 41080 Seville (Spain); Rascon, C [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, 28911 Leganes (Spain)

    2008-12-17

    We use a non-local interfacial Hamiltonian to revisit a number of problems associated with the fluctuation theory of critical wetting transitions in three-dimensional systems with short-ranged forces. These centre around previous renormalization group predictions of strongly non-universal critical singularities and also possible fluctuation-induced first-order (stiffness-instability) behaviour, based on local interfacial models, which are not supported by extensive Monte Carlo simulations of wetting in the three-dimensional Ising model. Non-locality gives rise to long-ranged two-body interfacial interactions controlling the repulsion from the wall not modelled correctly in previous interfacial descriptions. In particular, correlation functions are characterized by two diverging parallel correlation lengths, {xi}{sub ||} and {xi}{sub NL} {proportional_to} {radical} ln {xi}{sub ||}, not one as previously thought. Mean-field, Ginzburg criterion and linear renormalization group analyses all show that some interfacial fluctuation effects are strongly damped for wavenumbers q>1/{xi}{sub NL}. This prevents a stiffness-instability and reduces the size of the asymptotic critical regime where non-universality can be observed. Non-universal critical singularities along the critical wetting isotherm are determined by a smaller, effective value of the wetting parameter which slowly approaches its asymptotic limit as the wetting film grows. This is confirmed by numerical simulation of a discretized version of the non-local model.

  20. High current density and longtime stable field electron transfer from large-area densely arrayed graphene nanosheet-carbon nanotube hybrids.

    Science.gov (United States)

    Deng, Jian-Hua; Cheng, Lin; Wang, Fan-Jie; Li, Guo-Zheng; Li, De-Jun; Cheng, Guo-An

    2014-12-10

    Achieving high current and longtime stable field emission from large area (larger than 1 mm(2)), densely arrayed emitters is of great importance in applications for vacuum electron sources. We report here the preparation of graphene nanosheet-carbon nanotube (GNS-CNT) hybrids by following a process of iron ion prebombardment on Si wafers, catalyst-free growth of GNSs on CNTs, and high-temperature annealing. Structural observations indicate that the iron ion prebombardment influences the growth of CNTs quite limitedly, and the self-assembled GNSs sparsely distributed on the tips of CNTs with their sharp edges unfolded outside. The field emission study indicates that the maximum emission current density (Jmax) is gradually promoted after these treatments, and the composition with GNSs is helpful for decreasing the operation fields of CNTs. An optimal Jmax up to 85.10 mA/cm(2) is achieved from a 4.65 mm(2) GNS-CNT sample, far larger than 7.41 mA/cm(2) for the as-grown CNTs. This great increase of Jmax is ascribed to the reinforced adhesion of GNS-CNT hybrids to substrates. We propose a rough calculation and find that this adhesion is promoted by 7.37 times after the three-step processing. We consider that both the ion prebombardment produced rough surface and the wrapping of CNT foot by catalyst residuals during thermal processing are responsible for this enhanced adhesion. Furthermore, the three-step prepared GNS-CNT hybrids present excellent field emission stability at high emission current densities (larger than 20 mA/cm(2)) after being perfectly aged.

  1. Multi-atlas labeling with population-specific template and non-local patch-based label fusion

    DEFF Research Database (Denmark)

    Fonov, Vladimir; Coupé, Pierrick; Eskildsen, Simon Fristed;

    We propose a new method combining a population-specific nonlinear template atlas approach with non-local patch-based structure segmentation for whole brain segmentation into individual structures. This way, we benefit from the efficient intensity-driven segmentation of the non-local means framework...

  2. 玉米杂交种豫单811的最适密度筛选%Selection of Optimal Planting Density for Maize Hybrid Yudan 811

    Institute of Scientific and Technical Information of China (English)

    秦永田; 苏玉杰; 程建梅; 李保峰; 王志红; 付志远; 汤继华

    2013-01-01

    采用方差分析和多重比较分析方法,对不同种植密度下豫单811的植株性状、穗部性状及产量进行了分析,以明确该品种的合理种植密度,结果表明:6.75万~7.5万株/hm2是豫单811的合理种植密度,其增产潜力达到最大的种植密度为7.5万株/hm2.%The methods of variance analysis and multiple comparison analysis were used to analyze the plant characters, panicle traits and yield of maize hybrid Yudan 811 under different planting densities, in order to nail down the reasonable planting density of this variety. The results showed that 67500 -75000 plants/hm2 was the reasonable planting density of Yudan 811, and the planting density for reaching the maximum yield potential of this variety was 75000 plants/hm2.

  3. ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

    Science.gov (United States)

    Mardirossian, Narbe; Head-Gordon, Martin

    2016-06-01

    A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected from approximately 10 × 109 candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, ωB97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, ωB97M-V is benchmarked against 11 leading density functionals including M06-2X, ωB97X-D, M08-HX, M11, ωM05-D, ωB97X-V, and MN15. Encouragingly, the overall performance of ωB97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. In order to facilitate the use of ωB97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided.

  4. Structure factor of blends of solvent-free nanoparticle–organic hybrid materials: density-functional theory and small angle X-ray scattering

    KAUST Repository

    Yu, Hsiu-Yu

    2014-09-15

    © the Partner Organisations 2014. We investigate the static structure factor S(q) of solvent-free nanoparticle-organic hybrid materials consisting of silica nanocores and space-filling polyethylene glycol coronas using a density-functional theory and small angle X-ray scattering measurements. The theory considers a bidisperse suspension of hard spheres with different radii and tethered bead-spring oligomers with different grafting densities to approximate the polydispersity effects in experiments. The experimental systems studied include pure samples with different silica core volume fractions and the associated mean corona grafting densities, and blends with different mixing ratios of the pure samples, in order to introduce varying polydispersity of corona grafting density. Our scattering experiments and theory show that, compared to the hard-sphere suspension with the same core volume fraction, S(q) for pure samples exhibit both substantially smaller values at small q and stronger particle correlations corresponding to a larger effective hard core at large q, indicating that the tethered incompressible oligomers enforce a more uniform particle distribution, and the densely grafted brush gives rise to an additional exclusionary effect between the nanoparticles. According to the theory, polydispersity in the oligomer grafting density controls the deviation of S(q) from the monodisperse system at smaller q, and the interplay of the enhanced effective core size and the entropic attraction among the particles is responsible for complex variations in the particle correlations at larger q. The successful comparison between the predictions and the measurements for the blends further suggests that S(q) can be used to assess the uniformity of grafting density in polymer-grafted nanoparticle materials. This journal is

  5. Slow electron energy balance for hybrid models of direct-current glow discharges

    Science.gov (United States)

    Eliseev, S. I.; Bogdanov, E. A.; Kudryavtsev, A. A.

    2017-09-01

    In this paper, we present the formulation of slow electron energy balance for hybrid models of direct current (DC) glow discharge. Electrons originating from non-local ionization (secondary) contribute significantly to the energy balance of slow electrons. An approach towards calculating effective energy brought by a secondary electron to the group of slow electrons by means of Coulomb collisions is suggested. The value of effective energy shows a considerable dependence on external parameters of a discharge, such as gas pressure, type, and geometric parameters. The slow electron energy balance was implemented into a simple hybrid model that uses analytical formulation for the description of non-local ionization by fast electrons. Simulations of short (without positive column) DC glow discharge in argon are carried out for a range of gas pressures. Comparison with experimental data showed generally good agreement in terms of current-voltage characteristics, electron density, and electron temperature. Simulations also capture the trend of increasing electron density with decreasing pressure observed in the experiment. Analysis shows that for considered conditions, the product of maximum electron density ne and electron temperature Te in negative glow is independent of gas pressure and depends on the gas type, cathode material, and discharge current. Decreasing gas pressure reduces the heating rate of slow electrons during Coulomb collisions with secondary electrons, which leads to lower values of Te and, in turn, higher maximum ne.

  6. Quantum objects. Non-local correlation, causality and objective indefiniteness in the quantum world

    Energy Technology Data Exchange (ETDEWEB)

    Jaeger, Gregg [Boston Univ., MA (United States). Natural Sciences and Mathematics

    2014-07-01

    Presents interpretation of quantum mechanics, advances in quantum foundations and philosophy of quantum mechanics. Explains non-locality and its relationship to causality and probability in quantum theory. Displays foundational characteristics of quantum physic to understand conceptual origins of the unusual nature of quantum phenomena. Describes relationship of subsystems and space-time. Gives a careful review of existing views. Confronts the old approaches with recent results and approaches from quantum information theory. Delivers a clear and thorough analysis of the quantum events in the context of relativistic space-time, which impacts the problem of creating a theory of quantum gravity. Supplies a detailed discussion of non-local correlation within and beyond the bounds set by standard quantum mechanics, which impacts the foundations of information theory. Gives a detailed discussion of probabilistic causation (central to contemporary accounts of causation) in quantum mechanics and relativity. Leads a thorough discussion of the nature of ''quantum potentiality,'' the novel form of existence arising for the first time in quantum mechanics. This monograph identifies the essential characteristics of the objects described by current quantum theory and considers their relationship to space-time. In the process, it explicates the senses in which quantum objects may be consistently considered to have parts of which they may be composed or into which they may be decomposed. The book also demonstrates the degree to which reduction is possible in quantum mechanics, showing it to be related to the objective indefiniteness of quantum properties and the strong non-local correlations that can occur between the physical quantities of quantum subsystems. Careful attention is paid to the relationships among such property correlations, physical causation, probability, and symmetry in quantum theory. In this way, the text identifies and clarifies the

  7. Computed Tomography in Management of Patients with Non-Localizing Headache

    Directory of Open Access Journals (Sweden)

    Khalsa Al-Nabhani

    2014-01-01

    Full Text Available Objective: To assess the usefulness of a computed tomography scan in patients with non-localized headache. Methods: One-hundred and forty-two patients with non-localized headache were included in a retrospective study after reviewing the medical records of 896 patients at the Radiology Department, Sultan Qaboos University Hospital. Patients with neurological deficits, head injury, previous intracranial intervention, or malignancy were excluded. Radiological findings of all patients were reviewed and results were divided into 3 groups: 1 no intracranial abnormality; 2 with clinically significant intracranial abnormality; and 3 positive without clinical significance or with extracranial abnormality. All patient history records were reviewed for a period of six months following their initial computed tomography scan to assess their clinical outcomes. The cost of computed tomography examination and patient radiation dose were calculated. Results: Of the 142 patients, 64% were females and 36% males (7% pediatric with an age range of 4-87 years (mean: 36.2 years. Among the patients, 70% demonstrated negative computed tomography findings (grade 1, only 4% showed clinically significant findings (grade 2, and 26% demonstrated incidental positive findings with no clinical significance (grade 3. The average cost of computed tomography head examination was approximately 60 Omani Riyal ($156. The clinically significant positive cases were fewer than expected. The average estimated radiation dose for these patients was calculated and found to be around 5 times the radiation from computed tomography of the sinuses (approximately 1.84 mSv. Conclusion: Computed tomography head imaging in patients with non-localized headache has a low likelihood for any significant intracranial lesion. Therefore, it is essential to develop local standard operating procedures to promote better utilization of this type of imaging service.

  8. Wear, bone density, functional outcome and survival in vitamin E-incorporated polyethylene cups in reversed hybrid total hip arthroplasty: design of a randomized controlled trial

    Directory of Open Access Journals (Sweden)

    van der Veen Hugo C

    2012-09-01

    Full Text Available Abstract Background Aseptic loosening of total hip arthroplasties is generally caused by periprosthetic bone resorption due to tissue reactions on polyethylene wear particles. In vitro testing of polyethylene cups incorporated with vitamin E shows increased wear resistance. The objective of this study is to compare vitamin E-stabilized highly cross-linked polyethylene with conventional cross-linked polyethylene in “reversed hybrid” total hip arthroplasties (cemented all-polyethylene cups combined with uncemented femoral stems. We hypothesize that the adjunction of vitamin E leads to a decrease in polyethylene wear in the long-term. We also expect changes in bone mineral density, less osteolysis, equal functional scores and increased implant survival in polyethylene cemented cups incorporated with vitamin E in the long-term. Design A double-blinded randomized controlled trial will be conducted. Patients to be included are aged under 70, suffer from non-inflammatory degenerative joint disease of the hip and are scheduled for a primary total hip arthroplasty. The study group will receive a reversed hybrid total hip arthroplasty with a vitamin E-stabilized highly cross-linked polyethylene cemented cup. The control group will receive a reversed hybrid total hip arthroplasty with a conventional cross-linked polyethylene cemented cup. Radiological follow-up will be assessed at 6 weeks and at 1, 3, 5, 7 and 10 years postoperatively, to determine polyethylene wear and osteolysis. Patient-reported functional status (HOOS, physician-reported functional status (Harris Hip Score and patients’ physical activity behavior (SQUASH will also be assessed at these intervals. Acetabular bone mineral density will be assessed by dual energy X-ray absorptiometry (DEXA at 6 weeks and at 1 year and 2 years postoperatively. Implant survival will be determined at 10 years postoperatively. Discussion In vitro results of vitamin E-stabilized polyethylene are promising

  9. Non-local separable solutions of two interacting particles in a harmonic trap

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Santander, C., E-mail: cglezsantander@fis.ucm.e [GISC, Departamento de Fisica de Materiales, Universidad Complutense, E-28040 Madrid (Spain); Dominguez-Adame, F. [GISC, Departamento de Fisica de Materiales, Universidad Complutense, E-28040 Madrid (Spain)

    2011-01-17

    We calculate the energy levels of two particles trapped in a harmonic potential. The actual two-body potential, assumed to be spherically symmetric, is replaced by a projective operator (non-local separable potential) to determine the energy levels in a closed form. This approach overcomes the limitations of the regularized Fermi pseudopotential when the characteristic length of the two-body interaction potential is of the order of the size of the harmonic trap. In addition, we recover the results obtained with the Fermi pseudopotential when the length of the interaction is much smaller than the size of the trap.

  10. Unsharp spin observables, non-locality and Fry, Walther and Li experiment

    Indian Academy of Sciences (India)

    Sisir Roy

    2001-02-01

    Recently it has been demonstrated that Bell inequalities for spin 1/2 particles must be modified if unsharp spin observables are considered, and furthermore, the modified Bell inequalities may not be violated by quantum mechanics if the observables are sufficiently unsharp. In case of massive particles there may be more imperfection than seems to appear in the photon EPR experiments. So the experiment proposed by Fry, Walther and Li can place experimental limits on the unsharpness of spin variables. It sheds new light on the much debated issues like non-local correlations in quantum mechanics.

  11. Multipartite non-locality and entanglement signatures of a field-induced quantum phase transition

    Science.gov (United States)

    Batle, Josep; Alkhambashi, Majid; Farouk, Ahmed; Naseri, Mosayeb; Ghoranneviss, Mahmood

    2017-02-01

    Quantum correlation measures are limited in practice to a few number of parties, since no general theory is still capable of reaching the thermodynamic limit. In the present work we study entanglement and non-locality for a cluster of spins belonging to a compound that displays a magnetocaloric effect. A quantum phase transition (QPT) is induced by an external magnetic field B, in such a way that the corresponding quantum fluctuations are reproduced at a much smaller scale than the experimental outcomes, and then described by means of the aforementioned quantum measures.

  12. Modern or post-modern? Local or non-local? A response to Leick.

    Science.gov (United States)

    Walach, Harald

    2008-04-01

    Most debates in science and the humanities that cannot be settled are not about truth, nor about data, but about beliefs and world views. Philippe Leick's comment on entanglement models of homeopathy are a good example. Because of this, no argument, however, convincing to some, will settle that debate. The only thing that can resolve it is a large cultural shift. My own ideas about non-local models, for a whole category of possibly similar events of which homeopathy is but one example.

  13. Quantum objects non-local correlation, causality and objective indefiniteness in the quantum world

    CERN Document Server

    Jaeger, Gregg

    2013-01-01

    This monograph identifies the essential characteristics of the objects described by current quantum theory and considers their relationship to space-time. In the process, it explicates the senses in which quantum objects may be consistently considered to have parts of which they may be composed or into which they may be decomposed. The book also demonstrates the degree to which reduction is possible in quantum mechanics, showing it to be related to the objective indefiniteness of quantum properties and the strong non-local correlations that can occur between the physical quantities of quantum

  14. Theory of non-local point transformations - Part 2: General form and Gedanken experiment

    CERN Document Server

    Tessarotto, Massimo

    2016-01-01

    The problem is posed of further extending the axiomatic construction proposed in Part 1 for non-local point transformations mapping in each other different curved space times. The new transformations apply to curved space times when expressed in arbitrary coordinate systems. It is shown that the solution permits to achieve an ideal (Gedanken) experiment realizing a suitable kind of phase-space transformation on point-particle classical dynamical systems. Applications of the theory are discussed both for diagonal and non-diagonal metric tensors.

  15. The dissipative non-local oscillator in resonance with a periodic excitation

    Energy Technology Data Exchange (ETDEWEB)

    Maccari, A. [Istituto Tecnico `G. Cardano`, Monterotondo, Rome (Italy)

    1996-10-01

    The most important characteristic of a non-local and non-linear oscillator in resonance or in quasi-resonance with a periodic excitation are extensively examined by means of a new asymptotic perturbation method. The resultant motion is periodic or quasi-periodic, because in certain cases a motion given by the interference of even three different frequencies is observed. Comparison with the results deriving from the numerical integration confirms the validity of the asymptotic perturbation method employed in the calculation of the solution.

  16. Infinitely renormalizable quadratic polynomials with non-locally connected Julia set

    DEFF Research Database (Denmark)

    Sørensen, Dan Erik Krarup

    1997-01-01

    We present two strategies for producing and describing some connected non-locally connected Julia sets of infinitely renormalizable quadratic polynomials. The main idea is to obtain the polynomial as the limit of repeated parabolic perturbations of the satellite type. The basic tool at each step...... is to control the behaviour of certain external rays. We distinguish between perturbations to left and right satellites and investigate the differences between one-sided and two-sided (ie. alternating) parabolic perturbations. In the one-sided case, we prove the existence of polynomials having an explicitly...

  17. Quantum non-locality and relativity metaphysical intimations of modern physics

    CERN Document Server

    Maudlin, Tim

    2011-01-01

    The third edition of Quantum Non-Locality and Relativity has been carefully updated to reflect significant developments, including a new chapter covering important recent work in the foundations of physics. A new edition of the premier philosophical study of Bell's Theorem and its implication for the relativistic account of space and timeDiscusses Roderich Tumiulka's explicit, relativistic theory that can reproduce the quantum mechanical violation of Bell's inequality. Discusses the "Free Will Theorem" of John Conway and Simon KochenIntroduces philosophers to the relevant physics and demonstra

  18. Hybrid density functional theory study of Cu(In1−xGaxSe2 band structure for solar cell application

    Directory of Open Access Journals (Sweden)

    Xu-Dong Chen

    2014-08-01

    Full Text Available Cu(In1−xGaxSe2 (CIGS alloy based thin film photovoltaic solar cells have attracted more and more attention due to its large optical absorption coefficient, long term stability, low cost and high efficiency. However, the previous theoretical investigation of this material with first principle calculation cannot fulfill the requirement of experimental development, especially the accurate description of band structure and density of states. In this work, we use first principle calculation based on hybrid density functional theory to investigate the feature of CIGS, with B3LYP applied in the CuIn1−xGaxSe2 stimulation of the band structure and density of states. We report the simulation of the lattice parameter, band gap and chemical composition. The band gaps of CuGaSe2, CuIn0.25Ga0.75Se2, CuIn0.5Ga0.5Se2, CuIn0.75Ga0.25Se2 and CuInSe2 are obtained as 1.568 eV, 1.445 eV, 1.416 eV, 1.275 eV and 1.205 eV according to our calculation, which agree well with the available experimental values. The band structure of CIGS is also in accordance with the current theory.

  19. A hybrid Markov chain-von Mises density model for the drug-dosing interval and drug holiday distributions.

    Science.gov (United States)

    Fellows, Kelly; Rodriguez-Cruz, Vivian; Covelli, Jenna; Droopad, Alyssa; Alexander, Sheril; Ramanathan, Murali

    2015-03-01

    Lack of adherence is a frequent cause of hospitalizations, but its effects on dosing patterns have not been extensively investigated. The purpose of this work was to critically evaluate a novel pharmacometric model for deriving the relationships of adherence to dosing patterns and the dosing interval distribution. The hybrid, stochastic model combines a Markov chain process with the von Mises distribution. The model was challenged with electronic medication monitoring data from 207 hypertension patients and against 5-year persistence data. The model estimates distributions of dosing runs, drug holidays, and dosing intervals. Drug holidays, which can vary between individuals with the same adherence, were characterized by the patient cooperativity index parameter. The drug holiday and dosing run distributions deviate markedly from normality. The dosing interval distribution exhibits complex patterns of multimodality and can be long-tailed. Dosing patterns are an important but under recognized covariate for explaining within-individual variance in drug concentrations.

  20. Benchmarking Density Functional Theory Based Methods To Model NiOOH Material Properties: Hubbard and van der Waals Corrections vs Hybrid Functionals.

    Science.gov (United States)

    Zaffran, Jeremie; Caspary Toroker, Maytal

    2016-08-09

    NiOOH has recently been used to catalyze water oxidation by way of electrochemical water splitting. Few experimental data are available to rationalize the successful catalytic capability of NiOOH. Thus, theory has a distinctive role for studying its properties. However, the unique layered structure of NiOOH is associated with the presence of essential dispersion forces within the lattice. Hence, the choice of an appropriate exchange-correlation functional within Density Functional Theory (DFT) is not straightforward. In this work, we will show that standard DFT is sufficient to evaluate the geometry, but DFT+U and hybrid functionals are required to calculate the oxidation states. Notably, the benefit of DFT with van der Waals correction is marginal. Furthermore, only hybrid functionals succeed in opening a bandgap, and such methods are necessary to study NiOOH electronic structure. In this work, we expect to give guidelines to theoreticians dealing with this material and to present a rational approach in the choice of the DFT method of calculation.

  1. Hybrid Elastin-like Polypeptide–Polyethylene Glycol (ELP-PEG) Hydrogels with Improved Transparency and Independent Control of Matrix Mechanics and Cell Ligand Density

    Science.gov (United States)

    2015-01-01

    Hydrogels have been developed as extracellular matrix (ECM) mimics both for therapeutic applications and basic biological studies. In particular, elastin-like polypeptide (ELP) hydrogels, which can be tuned to mimic several biochemical and physical characteristics of native ECM, have been constructed to encapsulate various types of cells to create in vitro mimics of in vivo tissues. However, ELP hydrogels become opaque at body temperature because of ELP’s lower critical solution temperature behavior. This opacity obstructs light-based observation of the morphology and behavior of encapsulated cells. In order to improve the transparency of ELP hydrogels for better imaging, we have designed a hybrid ELP-polyethylene glycol (PEG) hydrogel system that rapidly cross-links with tris(hydroxymethyl) phosphine (THP) in aqueous solution via Mannich-type condensation. As expected, addition of the hydrophilic PEG component significantly improves the light transmittance. Coherent anti-Stokes Raman scattering (CARS) microscopy reveals that the hybrid ELP-PEG hydrogels have smaller hydrophobic ELP aggregates at 37 °C. Importantly, this hydrogel platform enables independent tuning of adhesion ligand density and matrix stiffness, which is desirable for studies of cell–matrix interactions. Human fibroblasts encapsulated in these hydrogels show high viability (>98%) after 7 days of culture. High-resolution confocal microscopy of encapsulated fibroblasts reveals that the cells adopt a more spread morphology in response to higher RGD ligand concentrations and softer gel mechanics. PMID:25111283

  2. Systematic defect donor levels in III-V and II-VI semiconductors revealed by hybrid functional density-functional theory

    Science.gov (United States)

    Petretto, Guido; Bruneval, Fabien

    2015-12-01

    The identification of defect levels from photoluminescence spectroscopy is a useful but challenging task. Density-functional theory (DFT) is a highly valuable tool to this aim. However, the semilocal approximations of DFT that are affected by a band gap underestimation are not reliable to evaluate defect properties, such as charge transition levels. It is now established that hybrid functional approximations to DFT improve the defect description in semiconductors. Here we demonstrate that the use of hybrid functionals systematically stabilizes donor defect states in the lower part of the band gap for many defects, impurities or vacancies, in III-V and in II-VI semiconductors, even though these defects are usually considered as acceptors. These donor defect states are a very general feature and, to the best of our knowledge, have been overlooked in previous studies. The states we identify here may challenge the older assignments to photoluminescent peaks. Though appealing to screen quickly through the possible stable charge states of a defect, semilocal approximations should not be trusted for that purpose.

  3. Non-local approach to kinetic effects on parallel transport in fluid models of the scrape-off layer

    CERN Document Server

    Omotani, John

    2013-01-01

    By using a non-local model, fluid simulations can capture kinetic effects in the parallel electron heat-flux better than is possible using flux limiters in the usual diffusive models. Non-local and diffusive models are compared using a test case representative of an ELM crash in the JET SOL, simulated in one dimension. The non-local model shows substantially enhanced electron temperature gradients, which cannot be achieved using a flux limiter. The performance of the implementation, in the BOUT++ framework, is also analysed to demonstrate its suitability for application in three-dimensional simulations of turbulent transport in the SOL.

  4. Charge Density Wave and Crystal Structure of KxWO3 (x=0.20 and 0.22) Prepared by Hybrid Microwave Method

    Science.gov (United States)

    Chen, Runze; Gao, Chaojun; Bu, Kun; Hao, Xiaoyu; Wang, Zichen; Wen, Lianjun; Guo, Juan; Chao, Mingju; Liang, Erjun; Yang, Lihong; Dong, Cheng

    2017-02-01

    Potassium tungsten bronzes KxWO3 (x=0.20 and 0.22) with the coexistence of charge density wave (CDW) and superconductivity (SC) were prepared from K2WO4, WO3 and W powders using a hybrid microwave method. The structure refinement confirmed that all samples had a pure hexagonal phase with the space group of P63 /mcm. The distortion degree of W-O octahedron declines with x and is independent of synthesis condition for the same x (=0.20). The CDW transition is studied as a function of residual resistivity ratio. By increasing the crystallinity of sample, this transition can be suppressed, which is probably attributed to the interaction between CDW and defects in crystallites. The CDW transition temperature increases with x, which may be related to the decline of the distortion degree of W-O octahedron. The competition between CDW and SC is observed according to the resistivity and magnetization measurements.

  5. Superemitters in Hybrid Photonic Systems: A Simple Lumping Rule for the Local Density of Optical States and its Break-Down at the Unitary Limit

    CERN Document Server

    Frimmer, Martin

    2012-01-01

    We theoretically investigate how the enhancement of the radiative decay rate of a spontaneous emitter provided by coupling to an optical antenna is modified when this "superemitter" is introduced into a complex photonic environment that provides an enhanced local density of optical states (LDOS) itself, such as a microcavity. We show that photonic environments with increased LDOS further boost the performance of antennas that scatter weakly, i.e. that are far from the unitary limit, for which a simple multiplicative LDOS lumping rule holds. In contrast, enhancements provided by antennas close to the unitary limit, i.e. antennas close to the limit of maximally possible scattering strength, are strongly reduced by an enhanced LDOS of the environment. Thus, we identify multiple scattering in hybrid photonic systems as a powerful mechanism for LDOS engineering.

  6. Antiferromagnetic superexchange via 3d states of titanium in EuTiO3 as seen from hybrid Hartree-Fock density functional calculations

    Science.gov (United States)

    Akamatsu, Hirofumi; Kumagai, Yu; Oba, Fumiyasu; Fujita, Koji; Murakami, Hideo; Tanaka, Katsuhisa; Tanaka, Isao

    2011-06-01

    A superexchange mechanism between Eu2+ 4f spins via the 3d states of nonmagnetic Ti4+ ions is proposed through first-principles calculations based on a hybrid Hartree-Fock density functional approach to explain G-type antiferromagnetism in EuTiO3. This mechanism is supported by systematic calculations for related Eu2+-based perovskite oxides. In EuTiO3, the competition between the antiferromagnetic superexchange and an indirect ferromagnetic exchange via the Eu 5d states leads to a delicate balance between antiferromagnetic and ferromagnetic phases. The superexchange mechanism involving the Ti 3d states hints at the microscopic origin of the strong spin-lattice coupling in EuTiO3.

  7. Quantum Noether identities for non-local transformations in higher-order derivatives theories

    CERN Document Server

    Li, Z P

    2003-01-01

    Based on the phase-space generating functional of the Green function for a system with a regular/singular higher-order Lagrangian, the quantum canonical Noether identities (NIs) under a local and non-local transformation in phase space have been deduced, respectively. For a singular higher-order Lagrangian, one must use an effective canonical action I sub e sub f sub f sup P in quantum canonical NIs instead of the classical I sup P in classical canonical NIs. The quantum NIs under a local and non-local transformation in configuration space for a gauge-invariant system with a higher-order Lagrangian have also been derived. The above results hold true whether or not the Jacobian of the transformation is equal to unity or not. It has been pointed out that in certain cases the quantum NIs may be converted to conservation laws at the quantum level. This algorithm to derive the quantum conservation laws is significantly different from the quantum first Noether theorem. The applications of our formulation to the Yan...

  8. Energy conditions and DK stability criterion in the non-local gravity

    CERN Document Server

    Wu, Ya-Bo; Yang, Wei-Qiang; Zhang, Nan; Chen, Bo-Hai

    2016-01-01

    We study and derive the energy conditions and the Dolgov-Kawasaki (DK) stability criterion in non-local gravity, which is the modified theory of general relativity (GR) obtained by adding a term $m^2R\\Box^{-2}R$ to the Einstein-Hilbert action. Moreover, in order to get some insight on the meaning of the energy conditions, we illustrate the evolutions of four energy conditions with the parameter $\\alpha$ and redshift $z$. By analysis we give the constraint on the parameters $\\alpha$, namely, $|\\alpha|\\leq0.26$. Furthermore, by means of the Dolgov-Kawasaki stability criterion in the non-local gravity we find that the effective mass $m_\\text{eff}^2$ of the dynamical field $U$ is negative in any value ranges of parameter $\\alpha$, which is consistent with the result given in [JCAP 1607, 003 (2016)], i.e. the field $U$ is a ghost one. The result shows that the Dolgov-Kawasaki stability criterion cannot give any constraint on the parameter $\\alpha$.

  9. Spectral non-uniform temperature and non-local heat transfer in the spin Seebeck effect.

    Science.gov (United States)

    Tikhonov, Konstantin S; Sinova, Jairo; Finkel'stein, Alexander M

    2013-01-01

    Recently discovered spin-dependent thermoelectric effects have merged spin, charge, and thermal physics, known as spin caloritronics, of which the spin Seebeck effect is its most puzzling. Here we present a theory of this effect driven by subthermal non-local phonon heat transfer and spectral non-uniform temperature. The theory explains its non-local behaviour from the fact that phonons that store the energy (thermal) and the phonons that transfer it (subthermal) are located in different parts of the spectrum and have different kinetics. This gives rise to a spectral phonon distribution that deviates from local equilibrium along the substrate and is sensitive to boundary conditions. The theory also predicts a non-magnon origin of the effect in ferromagnetic metals in agreement with observations in recent experiments. Equilibration of the heat flow from the substrate to the Pt probe and backwards leads to a vertical spin current produced by the spin-polarized electrons dragged by the thermal phonons.

  10. Testing MOG/Non-local/MOND gravity with rotation curve of dwarf galaxies

    CERN Document Server

    Haghighi, M H Zhoolideh

    2016-01-01

    The MOdified Gravity (MOG) and Non-local Gravity are two different alternative theories to General Relativity where in the limit of weak filed approximation behave almost in similarly way and are able to play the role of dark matter and explain the rotation curve of spiral galaxies and cluster of galaxies (Moffat & Rahvar 2013, 2014, Rahvar & Mashhoon 2014). The effective gravitational potential in these theories compose of two terms, (i) Newtonian gravity with an enhanced gravitational constant and (ii) the second term with Yukawa type repulsive force which is defined with the length scale of $1/\\mu$. In this work we analysis the rotation curve of dwarf galaxies in the LITTLE THINGS catalog and compare them with MOG/Non-local gravity and Modified Newtonian Dynamics (MOND). We obtain almost the same $\\alpha$ factor as in our analysis of the spiral galaxy and cluster of galaxies, however we need a smaller length scale of ${\\mu} =2.77 kpc^{-1}$ to describe the rotation curve of dwarf galaxies compare to...

  11. Equivalence between a bosonic theory and a massive non-local Thirring model at Finite Temperature

    CERN Document Server

    Manias, M V

    1998-01-01

    Using the path-integral bosonization procedure at Finite Temperature we study the equivalence between a massive Thirring model with non-local interaction between currents (NLMT) and a non-local extension of the sine-Gordon theory (NLSG). To this end we make a perturbative expansion in the mass parameter of the NLMT model and in the cosine term of the NLSG theory in order to obtain explicit expressions for the corresponding partition functions. We conclude that for certain relationship between NLMT and NLSG potentials both the fermionic and bosonic expansions are equal term by term. This result constitutes a generalization of Coleman's equivalence at T=0, when considering a Thirring model with bilocal potentials in the interaction term at Finite Temperature. The study of this model is relevant in connection with the physics of strongly correlated systems in one spatial dimension. Indeed, in the language of many-body non-relativistic systems, the relativistic mass term can be shown to represent the introduction...

  12. Investigation of the crack problem in non-local piezoelectric materials under combined electromechanical loadings

    Institute of Scientific and Technical Information of China (English)

    Qun Li; Yiheng Chen

    2009-01-01

    The present investigation of the crack problem in piezoelectric materials is performed based on the non-local theory. After some manipulations, the impermeable crack,the permeable crack (the crack gap is full of NaCI solution),and the semi-permeable crack (the crack gap is full of air or silicon oil) are reduced to a uniform formulation by assuming the normal electric displacement on the crack surfaces to be an unknown variable. Thus, a triple integral equation with the unknown normal electric displacement is established. By using the Newton iterative method and solving the triple integral equation, it is found that the normal electric displacement on the crack surfaces is no longer a constant as determined by previous studies, rather, it depends upon the remote combined electromechanical loadings. Numerical results of the stresses and electric displacement fields show that there are no singularities at the crack tips so that the stresses remain finite. It is of great significance that the concrete electric boundary condition on the crack surfaces exerts significant influence on the near-tip fields and in this way plays an important role in evaluating the crack stability in the non-local piezoelectric materials. More specifically, the impermeable crack model always overestimates the finite stresses at the crack tips, whereas the permeable crack model always underestimates them.

  13. Robust GM/WM segmentation of the spinal cord with iterative non-local statistical fusion.

    Science.gov (United States)

    Asman, Andrew J; Smith, Seth A; Reich, Daniel S; Landman, Bennett A

    2013-01-01

    New magnetic resonance imaging (MRI) sequences are enabling clinical study of the in vivo spinal cord's internal structure. Yet, low contrast-to-noise ratio, artifacts, and imaging distortions have limited the applicability of tissue segmentation techniques pioneered elsewhere in the central nervous system. Recently, methods have been presented for cord/non-cord segmentation on MRI and the feasibility of gray matter/white matter tissue segmentation has been evaluated. To date, no automated algorithms have been presented. Herein, we present a non-local multi-atlas framework that robustly identifies the spinal cord and segments its internal structure with submillimetric accuracy. The proposed algorithm couples non-local fusion with a large number of slice-based atlases (as opposed to typical volumetric ones). To improve performance, the fusion process is interwoven with registration so that segmentation information guides registration and vice versa. We demonstrate statistically significant improvement over state-of-the-art benchmarks in a study of 67 patients. The primary contributions of this work are (1) innovation in non-volumetric atlas information, (2) advancement of label fusion theory to include iterative registration/segmentation, and (3) the first fully automated segmentation algorithm for spinal cord internal structure on MRI.

  14. Occurrence of exact R 2 inflation in non-local UV-complete gravity

    Science.gov (United States)

    Koshelev, Alexey S.; Modesto, Leonardo; Rachwal, Leslaw; Starobinsky, Alexei A.

    2016-11-01

    The R + R 2, shortly named " R 2" ("Starobinsky") inflationary model, represents a fully consistent example of a one-parameter inflationary scenario. This model has a "graceful exit" from inflation and provides a mechanism for subsequent creation and final thermalization of the standard matter. Moreover, it produces a very good fit of the observed spectrum of primordial perturbations. In the present paper we show explicitly that the R 2 inflationary spacetime is an exact solution of a range of weakly non-local (quasi-polynomial) gravitational theories, which provide an ultraviolet completion of the R 2 theory. These theories are ghost-free, super-renormalizable or finite at quantum level, and perturbatively unitary. Their spectrum consists of the graviton and the scalaron that is responsible for driving the inflation. Notably, any further extension of the spectrum leads to propagating ghost degrees of freedom. We are aimed at presenting a detailed construction of such theories in the so called Weyl basis. Further, we give a special account to the cosmological implications of this theory by considering perturbations during inflation. The highlight of the non-local model is the prediction of a modified, in comparison to a local R 2 model, value for the ratio of tensor and scalar power spectra r, depending on the parameters of the theory. The relevant parameters are under control to be successfully confronted with existing observational data. Furthermore, the modified r can surely meet future observational constraints.

  15. A generalized non-local optical response theory for plasmonic nanostructures.

    Science.gov (United States)

    Mortensen, N A; Raza, S; Wubs, M; Søndergaard, T; Bozhevolnyi, S I

    2014-05-02

    Metallic nanostructures exhibit a multitude of optical resonances associated with localized surface plasmon excitations. Recent observations of plasmonic phenomena at the sub-nanometre to atomic scale have stimulated the development of various sophisticated theoretical approaches for their description. Here instead we present a comparatively simple semiclassical generalized non-local optical response theory that unifies quantum pressure convection effects and induced charge diffusion kinetics, with a concomitant complex-valued generalized non-local optical response parameter. Our theory explains surprisingly well both the frequency shifts and size-dependent damping in individual metallic nanoparticles as well as the observed broadening of the crossover regime from bonding-dipole plasmons to charge-transfer plasmons in metal nanoparticle dimers, thus unravelling a classical broadening mechanism that even dominates the widely anticipated short circuiting by quantum tunnelling. We anticipate that our theory can be successfully applied in plasmonics to a wide class of conducting media, including doped semiconductors and low-dimensional materials such as graphene.

  16. An Optimal Parameterization Framework for Infrasonic Tomography of the Stratospheric Winds Using Non-Local Sources

    Science.gov (United States)

    Blom, Philip S.; Marcillo, Omar

    2016-12-01

    A method is developed to apply acoustic tomography methods to a localized network of infrasound arrays with intention of monitoring the atmosphere state in the region around the network using non-local sources without requiring knowledge of the precise source location or non-local atmosphere state. Closely spaced arrays provide a means to estimate phase velocities of signals that can provide limiting bounds on certain characteristics of the atmosphere. Larger spacing between such clusters provide a means to estimate celerity from propagation times along multiple unique stratospherically or thermospherically ducted propagation paths and compute more precise estimates of the atmosphere state. In order to avoid the commonly encountered complex, multi-modal distributions for parametric atmosphere descriptions and to maximize the computational efficiency of the method, an optimal parameterization framework is constructed. This framework identifies the ideal combination of parameters for tomography studies in specific regions of the atmosphere and statistical model selection analysis shows that high quality corrections to the middle atmosphere winds can be obtained using as few as three parameters. Comparison of the resulting estimates for synthetic datasets shows qualitative agreement between the middle atmosphere winds and those estimated from infrasonic travel time observations.

  17. Local and Non-local Regularization Techniques in Emission (PET/SPECT) Tomographic Image Reconstruction Methods.

    Science.gov (United States)

    Ahmad, Munir; Shahzad, Tasawar; Masood, Khalid; Rashid, Khalid; Tanveer, Muhammad; Iqbal, Rabail; Hussain, Nasir; Shahid, Abubakar; Fazal-E-Aleem

    2016-06-01

    Emission tomographic image reconstruction is an ill-posed problem due to limited and noisy data and various image-degrading effects affecting the data and leads to noisy reconstructions. Explicit regularization, through iterative reconstruction methods, is considered better to compensate for reconstruction-based noise. Local smoothing and edge-preserving regularization methods can reduce reconstruction-based noise. However, these methods produce overly smoothed images or blocky artefacts in the final image because they can only exploit local image properties. Recently, non-local regularization techniques have been introduced, to overcome these problems, by incorporating geometrical global continuity and connectivity present in the objective image. These techniques can overcome drawbacks of local regularization methods; however, they also have certain limitations, such as choice of the regularization function, neighbourhood size or calibration of several empirical parameters involved. This work compares different local and non-local regularization techniques used in emission tomographic imaging in general and emission computed tomography in specific for improved quality of the resultant images.

  18. Image-Guided Non-Local Dense Matching with Three-Steps Optimization

    Science.gov (United States)

    Huang, Xu; Zhang, Yongjun; Yue, Zhaoxi

    2016-06-01

    This paper introduces a new image-guided non-local dense matching algorithm that focuses on how to solve the following problems: 1) mitigating the influence of vertical parallax to the cost computation in stereo pairs; 2) guaranteeing the performance of dense matching in homogeneous intensity regions with significant disparity changes; 3) limiting the inaccurate cost propagated from depth discontinuity regions; 4) guaranteeing that the path between two pixels in the same region is connected; and 5) defining the cost propagation function between the reliable pixel and the unreliable pixel during disparity interpolation. This paper combines the Census histogram and an improved histogram of oriented gradient (HOG) feature together as the cost metrics, which are then aggregated based on a new iterative non-local matching method and the semi-global matching method. Finally, new rules of cost propagation between the valid pixels and the invalid pixels are defined to improve the disparity interpolation results. The results of our experiments using the benchmarks and the Toronto aerial images from the International Society for Photogrammetry and Remote Sensing (ISPRS) show that the proposed new method can outperform most of the current state-of-the-art stereo dense matching methods.

  19. An optimal parametrization framework for infrasonic tomography of the stratospheric winds using non-local sources

    Science.gov (United States)

    Blom, Philip S.; Marcillo, Omar E.

    2017-03-01

    A method is developed to apply acoustic tomography methods to a localized network of infrasound arrays with intention of monitoring the atmosphere state in the region around the network using non-local sources without requiring knowledge of the precise source location or non-local atmosphere state. Closely spaced arrays provide a means to estimate phase velocities of signals that can provide limiting bounds on certain characteristics of the atmosphere. Larger spacing between such clusters provide a means to estimate celerity from propagation times along multiple unique stratospherically or thermospherically ducted propagation paths and compute more precise estimates of the atmosphere state. In order to avoid the commonly encountered complex, multimodal distributions for parametric atmosphere descriptions and to maximize the computational efficiency of the method, an optimal parametrization framework is constructed. This framework identifies the ideal combination of parameters for tomography studies in specific regions of the atmosphere and statistical model selection analysis shows that high quality corrections to the middle atmosphere winds can be obtained using as few as three parameters. Comparison of the resulting estimates for synthetic data sets shows qualitative agreement between the middle atmosphere winds and those estimated from infrasonic traveltime observations.

  20. On the relationship between the non-local clustering mechanism and preferential concentration

    CERN Document Server

    Bragg, Andrew D; Collins, Lance R

    2015-01-01

    `Preferential concentration' (\\emph{Phys. Fluids} \\textbf{A3}:1169--78, 1991) refers to the clustering of inertial particles in the high-strain, low-rotation regions of turbulence. The `centrifuge mechanism' of Maxey (\\emph{J. Fluid Mech.} \\textbf{174}:441--65, 1987) appears to explain this phenomenon. In a recent paper, Bragg \\& Collins (\\emph{New J. Phys.} \\textbf{16}:055013, 2014) showed that the centrifuge mechanism is dominant only in the regime ${St\\ll1}$, where $St$ is the Stokes number based on the Kolmogorov time scale. Outside this regime, the centrifuge mechanism gives way to a non-local, path-history symmetry breaking mechanism. However, despite the change in the clustering mechanism, the instantaneous particle positions continue to correlate with high-strain, low-rotation regions of the turbulence. In this paper, we analyze the exact equation governing the radial distribution function and show how the non-local clustering mechanism is influenced by, but not dependent upon, the preferential sa...

  1. Derivation of a non-local interfacial model for 3D wetting in an external field

    Energy Technology Data Exchange (ETDEWEB)

    Bernardino, N R [Max-Planck-Institut fuer Metallforschung, Heisenbergstrasse 3, D-70569 Stuttgart (Germany); Parry, A O [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Rascon, C [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, E-28911 Leganes, Madrid (Spain); Romero-Enrique, J M [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Sevilla, Apartado de Correos 1065, E-41080 Seville (Spain)

    2009-11-18

    We extend recent studies of 3D short-ranged wetting transitions by deriving an interfacial Hamiltonian in the presence of an arbitrary external field. The binding potential functional, describing the interaction of the interface and the substrate, can still be written in a diagrammatic form, but now includes new classes of diagrams due to the coupling to the external potential, which are determined exactly. Applications to systems with long-ranged (algebraically decaying) and short-ranged (exponentially decaying) external potentials are considered at length. We show how the familiar 'sharp-kink' approximation to the binding potential emerges, and determine the corrections to this arising from interactions between bulk-like fluctuations and the external field. A connection is made with earlier local effective interfacial Hamiltonian approaches. It is shown that, for the case of an exponentially decaying potential, non-local effects have a particularly strong influence on the approach to the critical regime at second-order wetting transitions, even when they appear to be sub-dominant. This is confirmed by Monte Carlo simulation studies of a discretized version of a non-local interfacial model.

  2. Identity Formation in a Multicultural University Residential Hall: An Ethnographic Narrative Inquiry of a Local--Non-Local "Hybrid"

    Science.gov (United States)

    Yung, Kevin Wai-Ho

    2016-01-01

    Internationalisation has recently become one of the major developmental goals within many institutions of higher education, where the use of languages on campus plays an important role. While research focusing on the use of English in higher education is growing, little attention has been paid to out-of-class contexts. This paper reports on the…

  3. A Study of Energy Conversion Efficiency Versus Plasma Density by Lower Hybrid Current Drive in HT—7 Tokamak

    Institute of Scientific and Technical Information of China (English)

    丁伯江; 匡光力; 等

    2002-01-01

    Ramp-up experiments by means of lower hydrid wave on HT-7 superconducting tokamak have been performed and analyzed.A ramp-up rate of over 300kA/s is obtained and a conversion efficiency of over 10% has been achieved during the ramp-up phases.The study of the dependence of conversion efficiency on plasma density shows that the conversion efficiency is affected by the driven current,which is mainly dominated by the competition of impurity concentration with wave accessibility condition.In addition,the effect of current profile may play an important role in determining the conversion efficiency.

  4. Tunneling of the 3rd Kind: A Test of the Effective Non-locality of Quantum Field Theory

    OpenAIRE

    Gardiner, S. A.; Gies, H.; Jaeckel, J.; Wallace, C. J.

    2012-01-01

    Integrating out virtual quantum fluctuations in an originally local quantum field theory results in an effective theory which is non-local. In this Letter we argue that tunneling of the 3rd kind - where particles traverse a barrier by splitting into a pair of virtual particles which recombine only after a finite distance - provides a direct test of this non-locality. We sketch a quantum-optical setup to test this effect, and investigate observable effects in a simple toy model.

  5. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    Science.gov (United States)

    Sato, Shunsuke A.; Taniguchi, Yasutaka; Shinohara, Yasushi; Yabana, Kazuhiro

    2015-12-01

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  6. Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Shunsuke A. [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Taniguchi, Yasutaka [Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan); Department of Medical and General Sciences, Nihon Institute of Medical Science, 1276 Shimogawara, Moroyama-Machi, Iruma-Gun, Saitama 350-0435 (Japan); Shinohara, Yasushi [Max Planck Institute of Microstructure Physics, 06120 Halle (Germany); Yabana, Kazuhiro [Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571 (Japan); Center for Computational Science, University of Tsukuba, Tsukuba 305-8571 (Japan)

    2015-12-14

    We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

  7. A Dream of Yukawa — Non-Local Fields out of Non-Commutative Spacetime —

    Science.gov (United States)

    Naka, Shigefumi; Toyoda, Haruki; Takanashi, Takahiro; Umezawa, Eizo

    The coordinates of κ-Minkowski spacetime form Lie algebraic elements, in which time and space coordinates do not commute in spite of that space coordinates commute each other. The non-commutativity is realized by a Planck-length-scale constant κ - 1( ne 0), which is a universal constant other than the light velocity under the κ-Poincare transformation. Such a non-commutative structure can be realized by SO(1,4) generators in dS4 spacetime. In this work, we try to construct a κ-Minkowski like spacetime with commutative 4-dimensional spacetime based on Adsn+1 spacetime. Another aim of this work is to study invariant wave equations in this spacetime from the viewpoint of non-local field theory by H. Yukawa, who expected to realize elementary particle theories without divergence according to this viewpoint.

  8. A non-local method for robustness analysis of floating point programs

    Directory of Open Access Journals (Sweden)

    Ivan Gazeau

    2012-07-01

    Full Text Available Robustness is a standard correctness property which intuitively means that if the input to the program changes less than a fixed small amount then the output changes only slightly. This notion is useful in the analysis of rounding error for floating point programs because it helps to establish bounds on output errors introduced by both measurement errors and by floating point computation. Compositional methods often do not work since key constructs—like the conditional and the while-loop—are not robust. We propose a method for proving the robustness of a while-loop. This method is non-local in the sense that instead of breaking the analysis down to single lines of code, it checks certain global properties of its structure. We show the applicability of our method on two standard algorithms: the CORDIC computation of the cosine and Dijkstra's shortest path algorithm.

  9. A note on local and non-local properties of turbulence in the bora flow

    Energy Technology Data Exchange (ETDEWEB)

    Belusic, D.; Pasaric, M.; Pasaric, Z.; Orlic, M.; Grisogono, B. [Andrija Mohorovicic Geophysical Inst., Univ. of Zagreb (Croatia)

    2006-06-15

    On the basis of two-month measurements of the bora wind at Senj, Croatia, with a 1 s temporal resolution, properties of the bora turbulence are inspected using the records of three bora episodes. The spectrum is divided into two parts: high-frequency turbulence (periods less than 1 min) and the low-frequency part (periods between 1 and 10 min) where pulsations appear. We have found that the high-frequency turbulence is generated locally by surface roughness and local wind shear. On the other hand, the low-frequency turbulence, i.e. the pulsations, seems to be independent of the local properties and can therefore be treated as an organized non-local effect. This is in accordance with the studies of the pulsations in the Boulder downslope windstorm. (orig.)

  10. Denoising MR images using non-local means filter with combined patch and pixel similarity.

    Directory of Open Access Journals (Sweden)

    Xinyuan Zhang

    Full Text Available Denoising is critical for improving visual quality and reliability of associative quantitative analysis when magnetic resonance (MR images are acquired with low signal-to-noise ratios. The classical non-local means (NLM filter, which averages pixels weighted by the similarity of their neighborhoods, is adapted and demonstrated to effectively reduce Rician noise without affecting edge details in MR magnitude images. However, the Rician NLM (RNLM filter usually blurs small high-contrast particle details which might be clinically relevant information. In this paper, we investigated the reason of this particle blurring problem and proposed a novel particle-preserving RNLM filter with combined patch and pixel (RNLM-CPP similarity. The results of experiments on both synthetic and real MR data demonstrate that the proposed RNLM-CPP filter can preserve small high-contrast particle details better than the original RNLM filter while denoising MR images.

  11. Energy method for multi-dimensional balance laws with non-local dissipation

    KAUST Repository

    Duan, Renjun

    2010-06-01

    In this paper, we are concerned with a class of multi-dimensional balance laws with a non-local dissipative source which arise as simplified models for the hydrodynamics of radiating gases. At first we introduce the energy method in the setting of smooth perturbations and study the stability of constants states. Precisely, we use Fourier space analysis to quantify the energy dissipation rate and recover the optimal time-decay estimates for perturbed solutions via an interpolation inequality in Fourier space. As application, the developed energy method is used to prove stability of smooth planar waves in all dimensions n2, and also to show existence and stability of time-periodic solutions in the presence of the time-periodic source. Optimal rates of convergence of solutions towards the planar waves or time-periodic states are also shown provided initially L1-perturbations. © 2009 Elsevier Masson SAS.

  12. A non-local method for robustness analysis of floating point programs

    CERN Document Server

    Gazeau, Ivan; Palamidessi, Catuscia

    2012-01-01

    Robustness is a standard correctness property which intuitively means that if the input to the program changes less than a fixed small amount then the output changes only slightly. This notion is useful in the analysis of rounding error for floating point programs because it helps to establish bounds on output errors introduced by both measurement errors and by floating point computation. Compositional methods often do not work since key constructs---like the conditional and the while-loop---are not robust. We propose a method for proving the robustness of a while-loop. This method is non-local in the sense that instead of breaking the analysis down to single lines of code, it checks certain global properties of its structure. We show the applicability of our method on two standard algorithms: the CORDIC computation of the cosine and Dijkstra's shortest path algorithm.

  13. Investigation of Coupling during the Non-Local Fast Extraction in the SPS

    CERN Document Server

    Alekou, A; Papaphilippou, Y

    2014-01-01

    The CENF (CERN Neutrino Facility) requires a high-intensity and high-energy beam (100 GeV) to be extracted in only one machine revolution from the Long Straight Section 2 (LSS2) of the SPS. However, since LSS2 has always been used for slow extraction, no kickers are installed in this straight section. The kickers already installed in another long straight section were used for a non-local fast extraction, to extract the beam in a single turn from LSS2. This note compares the trajectories obtained during the fast extraction feasibility studies (Sept 2012) with simulations performed using MAD-X and PTC in order to evaluate the magnitude of coupling in the SPS, as in the case of strong coupling the extraction would be aected.

  14. Interaction of Kelvin waves and non-locality of the energy transfer in superfluids

    CERN Document Server

    Laurie, Jason; Nazarenko, Sergey; Rudenko, Oleksii

    2009-01-01

    We argue that the physics of interacting Kelvin Waves (KWs) is highly non-trivial and cannot be understood on the basis of pure dimensional reasoning only. A consistent theory of KWs turbulence in superfluids should be based on explicit knowledge of the details of their interactions. To achieve this, we present a detailed calculation and comprehensive analysis of the interaction coefficients for KWs, thereby fixing previous mistakes stemming from unaccounted contributions. As a first application of this analysis, we show that the previously suggested Kozik-Svistunov energy spectrum of KWs, which has been often used for analysis of experimental and numerical data in superfluid turbulence, is irrelevant, because it is based on an erroneous assumption of the locality of the energy transfer through scales. We also demonstrate weak non-locality of the inverse cascade spectrum with a constant particle-number flux and find resulting logarithmic corrections to this spectrum.

  15. Modeling non local thermodynamic equilibrium plasma using the Flexible Atomic Code data

    CERN Document Server

    Han, Bo; Salzmann, David; Zhao, Gang

    2015-01-01

    We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of the radiative and collisional atomic processes into rate equation to interpret the plasmas systematically. The Flexible Atomic Code (FAC) supplies all the atomic data RCF needed, which insures calculating completeness and consistency of atomic data. With four input parameters relating to the radiation source and target plasma, RCF calculates the population of levels and charge states, as well as potentially emission spectrum. In preliminary application, RCF successfully reproduces the results of a photoionization experiment with reliable atomic data. The effects of the most important atomic processes on the charge state distribution are also discussed.

  16. Power-Counting Theorem for Non-Local Matrix Models and Renormalisation

    Science.gov (United States)

    Grosse, Harald; Wulkenhaar, Raimar

    2005-02-01

    Solving the exact renormalisation group equation à la Wilson-Polchinski perturbatively, we derive a power-counting theorem for general matrix models with arbitrarily non-local propagators. The power-counting degree is determined by two scaling dimensions of the cut-off propagator and various topological data of ribbon graphs. As a necessary condition for the renormalisability of a model, the two scaling dimensions have to be large enough relative to the dimension of the underlying space. In order to have a renormalisable model one needs additional locality properties—typically arising from orthogonal polynomials—which relate the relevant and marginal interaction coefficients to a finite number of base couplings. The main application of our power-counting theorem is the renormalisation of field theories on noncommutative RD in matrix formulation.

  17. GPU-based Low-dose 4DCT Reconstruction via Temporal Non-local Means

    CERN Document Server

    Tian, Zhen; Jiang, Steve B

    2010-01-01

    Four-dimensional computed tomography (4DCT) has been widely used in cancer radiotherapy for accurate target delineation and motion measurement for tumors in thorax and upper abdomen areas. However, 4DCT simulation is associated with much higher imaging dose than conventional CT simulation, which is a major concern in its clinical application. Conventionally, each phase of 4DCT is reconstructed independently using the filtered backprojection (FBP) algorithm. The basic idea of our new algorithm is that, by utilizing the common information among different phases, the input information required to reconstruct image of high quality, and thus the imaging dose, can be reduced. We proposed a temporal non-local means (TNLM) method to explore the inter-phase similarity. All phases of the 4DCT images are reconstructed simultaneously by minimizing a cost function consisting of a data fidelity term and a TNLM regularization term. We utilized a forward-backward splitting algorithm and a Gauss-Jacobi iteration method to eff...

  18. Self-organized criticality revisited: non-local transport by turbulent amplification

    Science.gov (United States)

    Milovanov, A. V.; Rasmussen, J. J.

    2015-12-01

    > We revise the applications of self-organized criticality (SOC) as a paradigmatic model for tokamak plasma turbulence. The work, presented here, is built around the idea that some systems do not develop a pure critical state associable with SOC, since their dynamical evolution involves as a competing key factor an inverse cascade of the energy in reciprocal space. Then relaxation of slowly increasing stresses will give rise to intermittent bursts of transport in real space and outstanding transport events beyond the range of applicability of the `conventional' SOC. Also, we are concerned with the causes and origins of non-local transport in magnetized plasma, and show that this type of transport occurs naturally in self-consistent strong turbulence via a complexity coupling to the inverse cascade. We expect these coupling phenomena to occur in the parameter range of strong nonlinearity and time scale separation when the Rhines time in the system is small compared with the instability growth time.

  19. Non-local meta-conformal invariance in diffusion-limited erosion

    CERN Document Server

    Henkel, Malte

    2016-01-01

    The non-stationary relaxation and physical ageing in the diffusion-limited erosion process ({\\sc dle}) is studied through the exact solution of its Langevin equation, in $d$ spatial dimensions. The dynamical exponent $z=1$, the growth exponent $\\beta=\\max(0,(1-d)/2)$ and the ageing exponents $a=b=d-1$ and $\\lambda_C=\\lambda_R=d$ are found. In $d=1$ spatial dimension, a new representation of the meta-conformal Lie algebra, isomorphic to $\\mathfrak{sl}(2,\\mathbb{R})\\oplus\\mathfrak{sl}(2,\\mathbb{R})$, acts as a dynamical symmetry of the noise-averaged {\\sc dle} Langevin equation. Its infinitesimal generators are non-local in space. The exact form of the full time-space dependence of the two-time response function of {\\sc dle} is reproduced for $d=1$ from this symmetry. The relationship to the terrace-step-kink model of vicinal surfaces is discussed.

  20. Non-local meta-conformal invariance in diffusion-limited erosion

    Science.gov (United States)

    Henkel, Malte

    2016-12-01

    The non-stationary relaxation and physical ageing in the diffusion-limited erosion process (dle) is studied through the exact solution of its Langevin equation, in d spatial dimensions. The dynamical exponent z = 1, the growth exponent β =\\max (0,(1-d)/2) and the ageing exponents a=b=d-1 and {λ }C={λ }R=d are found. In d = 1 spatial dimension, a new representation of the meta-conformal Lie algebra, isomorphic to {sl}(2,{{R}})\\oplus {sl}(2,{{R}}), acts as a dynamical symmetry of the noise-averaged dle Langevin equation. Its infinitesimal generators are non-local in space. The exact form of the full time-space dependence of the two-time response function of dle is reproduced for d = 1 from this symmetry. The relationship to the terrace-step-kink model of vicinal surfaces is discussed.

  1. High-output tri-magnetic terminal-based non-local spin valves

    Science.gov (United States)

    Shirotori, Satoshi; Hashimoto, Susumu; Takagishi, Masayuki; Kamiguchi, Yuzo; Iwasaki, Hitoshi

    2015-12-01

    We propose tri-magnetic terminal-based non-local spin valves (TM-NLSVs) for lateral structures. A lateral structure has dual spin injector terminals with an anti-parallel spin configuration. The accumulated spin is detected as the voltage between the free layer and one side of the spin injector. Numerical investigation revealed that the output voltage of the TM-NLSV is 2.4-fold higher than that of the conventional four-terminal structure. A further 3.7-fold increase is expected by increasing the injector area by a factor of 9. These results indicate the possibility of obtaining an output voltage that is almost the same as that of conventional (non-lateral) spin valves.

  2. H\\"older Estimates for Singular Non-local Parabolic Equations

    CERN Document Server

    Kim, Sunghoon

    2011-01-01

    In this paper, we establish local H\\"older estimate for non-negative solutions of the singular equation \\eqref{eq-nlocal-PME-1} below, for $m$ in the range of exponents $(\\frac{n-2\\sigma}{n+2\\sigma},1)$. Since we have trouble in finding the local energy inequality of $v$ directly. we use the fact that the operator $(-\\La)^{\\sigma}$ can be thought as the normal derivative of some extension $v^{\\ast}$ of $v$ to the upper half space, \\cite{CS}, i.e., $v$ is regarded as boundary value of $v^{\\ast}$ the solution of some local extension problem. Therefore, the local H\\"older estimate of $v$ can be obtained by the same regularity of $v^{\\ast}$. In addition, it enables us to describe the behaviour of solution of non-local fast diffusion equation near their extinction time.

  3. Non-local meta-conformal invariance, diffusion-limited erosion and the XXZ chain

    CERN Document Server

    Henkel, Malte

    2016-01-01

    Diffusion-limited erosion is a distinct universality class of fluctuating interfaces. Although its dynamical exponent $z=1$, none of the known variants of conformal invariance can act as its dynamical symmetry. In $d=1$ spatial dimensions, its infinite-dimensional dynamic symmetry is constructed and shown to be isomorphic to the direct sum of three loop-Virasoro algebras, with the maximal finite-dimensional sub-algebra $\\mathfrak{sl}(2,\\mathbb{R})\\oplus\\mathfrak{sl}(2,\\mathbb{R})\\oplus\\mathfrak{sl}(2,\\mathbb{R})$. The infinitesimal generators are spatially non-local and use the Riesz-Feller fractional derivative. Co-variant two-time response functions are derived and reproduce the exact solution of diffusion-limited erosion. The relationship with the terrace-step-kind model of vicinal surfaces and the integrable XXZ chain are discussed.

  4. Self-organized criticality revisited: non-local transport by turbulent amplification

    DEFF Research Database (Denmark)

    Milovanov, Alexander V.; Rasmussen, Jens Juul

    2015-01-01

    We revise the applications of self-organized criticality (SOC) as a paradigmatic model for tokamak plasma turbulence. The work, presented here, is built around the idea that some systems do not develop a pure critical state associable with SOC, since their dynamical evolution involves as a compet......We revise the applications of self-organized criticality (SOC) as a paradigmatic model for tokamak plasma turbulence. The work, presented here, is built around the idea that some systems do not develop a pure critical state associable with SOC, since their dynamical evolution involves...... with the causes and origins of non-local transport in magnetized plasma, and show that this type of transport occurs naturally in self-consistent strong turbulence via a complexity coupling to the inverse cascade. We expect these coupling phenomena to occur in the parameter range of strong nonlinearity and time...

  5. Non-Local Meta-Conformal Invariance, Diffusion-Limited Erosion and the XXZ Chain

    Directory of Open Access Journals (Sweden)

    Malte Henkel

    2016-12-01

    Full Text Available Diffusion-limited erosion is a distinct universality class of fluctuating interfaces. Although its dynamical exponent z = 1 , none of the known variants of conformal invariance can act as its dynamical symmetry. In d = 1 spatial dimensions, its infinite-dimensional dynamic symmetry is constructed and shown to be isomorphic to the direct sum of three loop-Virasoro algebras. The infinitesimal generators are spatially non-local and use the Riesz-Feller fractional derivative. Co-variant two-time response functions are derived and reproduce the exact solution of diffusion-limited erosion. The relationship with the terrace-step-kind model of vicinal surfaces and the integrable XXZ chain are discussed.

  6. Theory of non-local point transformations - Part 1: Representation of Teleparallel Gravity

    CERN Document Server

    Tessarotto, Massimo

    2016-01-01

    In this paper the extension of the functional setting customarily adopted in General Relativity (GR) is considered. For this purpose, an explicit solution of the so-called Einstein's\\ Teleparallel problem is sought. This is achieved by a suitable extension of the traditional concept of GR reference frame and is based on the notion of non-local point transformation (NLPT). In particular, it is shown that a solution to the said problem can be reached by introducing a suitable subset of transformations denoted here as \\textit{special} \\textit{NLPT}. These are found to realize a phase-space transformation connecting\\emph{\\}the flat Minkowski space-time with, in principle, an arbitrary curved space-time. The functional setting and basic properties of the new transformations are investigated.

  7. Non-local first-order modelling of crowd dynamics: a multidimensional framework with applications

    CERN Document Server

    Bruno, Luca; Tricerri, Paolo; Venuti, Fiammetta

    2010-01-01

    In this work a physical modelling framework is presented, describing the intelligent, non-local, and anisotropic behaviour of pedestrians. Its phenomenological basics and constitutive elements are detailed, and a qualitative analysis is provided. Within this common framework, two first-order mathematical models, along with related numerical solution techniques, are derived. The models are oriented to specific real world applications: a one-dimensional model of crowd-structure interaction in footbridges and a two-dimensional model of pedestrian flow in an underground station with several obstacles and exits. The noticeable heterogeneity of the applications demonstrates the significance of the physical framework and its versatility in addressing different engineering problems. The results of the simulations point out the key role played by the physiological and psychological features of human perception on the overall crowd dynamics.

  8. Distorted Waves with Exact Non-Local Exchange a Canonical Function Approach

    CERN Document Server

    Fakhreddine, K; Vien, G N; Tannous, C; Langlois, J M; Robaux, O

    2002-01-01

    It is shown how the Canonical Function approach can be used to obtain accurate solutions for the distorted wave problem taking account of direct static and polarisation potentials and exact non-local exchange. Calculations are made for electrons in the field of atomic hydrogen and the phaseshifts are compared with those obtained using a modified form of the DWPO code of McDowell and collaborators: for small wavenumbers our approach avoids numerical instabilities otherwise present. Comparison is also made with phaseshifts calculated using local equivalent-exchange potentials and it is found that these are inaccurate at small wavenumbers. Extension of our method to the case of atoms having other than s-type outer shells is dicussed.

  9. Thermal engineering of non-local resistance in lateral spin valves

    Energy Technology Data Exchange (ETDEWEB)

    Kasai, S., E-mail: KASAI.Shinya@nims.go.jp; Takahashi, Y. K. [National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Hirayama, S.; Mitani, S.; Hono, K. [National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-0006 (Japan); Adachi, H.; Ieda, J.; Maekawa, S. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai 319-1195 (Japan); CREST, Japan Science and Technology Agency, Sanbancho, Tokyo 102-0075 (Japan)

    2014-04-21

    We study the non-local spin transport in Permalloy/Cu lateral spin valves (LSVs) fabricated on thermally oxidized Si and MgO substrates. While these LSVs show the same magnitude of spin signals, significant substrate dependence of the baseline resistance was observed. The baseline resistance shows much weaker dependence on the inter-electrode distance than that of the spin transport observed in the Cu wires. A simple analysis of voltage-current characteristics in the baseline resistance indicates the observed result can be explained by a combination of the Peltier and Seebeck effects at the injector and detector junctions, suggesting the usage of high thermal conductivity substrate (or under-layer) is effective to reduce the baseline resistance.

  10. Discrete supersymmetries of the Schrodinger equation and non-local exactly solvable potentials

    CERN Document Server

    Samsonov, B F; Samsonov, Boris F.

    2002-01-01

    Using an isomorphism between Hilbert spaces $L^2$ and $\\ell^{2}$ we consider Hamiltonians which have tridiagonal matrix representations (Jacobi matrices) in a discrete basis and an eigenvalue problem is reduced to solving a three term difference equation. Technique of intertwining operators is applied to creating new families of exactly solvable Jacobi matrices. It is shown that any thus obtained Jacobi matrix gives rise to a new exactly solvable non-local potential of the Schroedinger equation. We also show that the algebraic structure underlying our approach corresponds to supersymmetry. Supercharge operators acting in the space $\\ell^{2}\\times \\ell^{2} $ are introduced which together with a matrix form of the superhamiltonian close the simplest superalgebra.

  11. Non-local gravity in D-dimensions: Propagator, entropy and bouncing Cosmology

    CERN Document Server

    Conroy, Aindriu; Talaganis, Spyridon; Teimouri, Ali

    2015-01-01

    We present the graviton propagator for an infinite derivative, $D$-dimensional, non-local action, up to quadratic order in curvature around a Minkowski background, and discuss the conditions required for this class of gravity theory to be ghost-free. We then study the gravitational entropy for de-Sitter and Anti-de Sitter backgrounds, before comparing with a recently derived result for a Schwarzschild blackhole, generalised to arbitrary $D$-dimensions, whereby the entropy is given simply by the area law. A novel approach of decomposing the entropy into its $(r, t)$ and spherical components is adopted in order to illustrate the differences more clearly. We conclude with a discussion of de-Sitter entropy in the framework of a non-singular bouncing cosmology.

  12. Non-local features of a hydrodynamic pilot-wave system

    Science.gov (United States)

    Nachbin, Andre; Couchman, Miles; Bush, John

    2016-11-01

    A droplet walking on the surface of a vibrating fluid bath constitutes a pilot-wave system of the form envisaged for quantum dynamics by Louis de Broglie: a particle moves in resonance with its guiding wave field. We here present an examination of pilot-wave hydrodynamics in a confined domain. Specifically, we present a one-dimensional water wave model that describes droplets walking in single and multiple cavities. The cavities are separated by a submerged barrier, and so allow for the study of tunneling. They also highlight the non-local dynamical features arising due to the spatially-extended wave field. Results from computational simulations are complemented by laboratory experiments.

  13. Towards a resolution of the cosmological singularity in non-local higher derivative theories of gravity

    Energy Technology Data Exchange (ETDEWEB)

    Biswas, Tirthabir [Department of Physics, St. Cloud State University, St. Cloud, MN 56301 U.S.A (United States); Koivisto, Tomi [Institute for Theoretical Physics and Spinoza Institute, Postbus 80.195, 3508 TD Utrecht (Netherlands); Mazumdar, Anupam, E-mail: tbiswas@loyno.edu, E-mail: T.S.Koivisto@uu.nl, E-mail: a.mazumdar@lancaster.ac.uk [Physics Department, Lancaster University, Lancaster, LA1 4YB (United Kingdom)

    2010-11-01

    One of the greatest problems of standard cosmology is the Big Bang singularity. Previously it has been shown that non-local ghostfree higher-derivative modifications of Einstein gravity in the ultra-violet regime can admit non-singular bouncing solutions. In this paper we study in more details the dynamical properties of the equations of motion for these theories of gravity in presence of positive and negative cosmological constants and radiation. We find stable inflationary attractor solutions in the presence of a positive cosmological constant which renders inflation geodesically complete, while in the presence of a negative cosmological constant a cyclic universe emerges. We also provide an algorithm for tracking the super-Hubble perturbations during the bounce and show that the bouncing solutions are free from any perturbative instability.

  14. Fracture density determination using a novel hybrid computational scheme: a case study on an Iranian Marun oil field reservoir

    Science.gov (United States)

    Nouri-Taleghani, Morteza; Mahmoudifar, Mehrzad; Shokrollahi, Amin; Tatar, Afshin; Karimi-Khaledi, Mina

    2015-04-01

    Most oil production all over the world is from carbonated reservoirs. Carbonate reservoirs are abundant in the Middle East, the Gulf of Mexico and in other major petroleum fields that are regarded as the main oil producers. Due to the nature of such reservoirs that are associated with low matrix permeability, the fracture is the key parameter that governs the fluid flow in porous media and consequently oil production. Conventional methods to determine the fracture density include utilizing core data and the image log family, which are both time consuming and costly processes. In addition, the cores are limited to certain intervals and there is no image log for the well drilled before the introduction of this tool. These limitations motivate petroleum engineers to try to find appropriate alternatives. Recently, intelligent systems on the basis of machine learning have been applied to various branches of science and engineering. The objective of this study is to develop a mathematical model to predict the fracture density using full set log data as inputs based on a combination of three intelligent systems namely, the radial basis function neural network, the multilayer perceptron neural network and the least square supported vector machine. The developed committee machine intelligent system (CMIS) is the weighted average of the individual results of each expert. Proper corresponding weights are determined using a genetic algorithm (GA). The other important feature of the proposed model is its generalization capability. The ability of this model to predict data that have not been introduced during the training stage is very good.

  15. New non-local lattice models for the description of wave dispersion in concrete

    Science.gov (United States)

    Iliopoulos, Sokratis N.; Polyzos, Demosthenes; Aggelis, Dimitrios G.

    2015-03-01

    The propagation of longitudinal waves through concrete materials is strongly affected by dispersion. This is clearly indicated experimentally from the increase of phase velocity at low frequencies whereas many attempts have been made to explain this behavior analytically. Since the classical elastic theory for bulk media is by default non-dispersive, enhanced theories have been developed. The most commonly used higher order theory is the dipolar gradient elastic theory which takes into account the microstructural effects in heterogeneous media like concrete. The microstructural effects are described by two internal length scale parameters (g and h) which correspond to the micro-stiffness and micro-inertia respectively. In the current paper, this simplest possible version of the general gradient elastic theory proposed by Mindlin is reproduced through non-local lattice models consisting of discrete springs and masses. The masses simulate the aggregates of the concrete specimen whereas the springs are the mechanical similitude of the concrete matrix. The springs in these models are connecting the closest masses between them as well as the second or third closest to each other masses creating a non-local system of links. These non-neighboring interactions are represented by massless springs of constant stiffness while on the other hand one cannot neglect the significant mass of the springs connecting neighboring masses as this is responsible for the micro-inertia term. The major advantage of the presented lattice models is the fact that the considered microstructural effects can be accurately expressed as a function of the size and the mechanical properties of the microstructure.

  16. Occurrence of exact R{sup 2} inflation in non-local UV-complete gravity

    Energy Technology Data Exchange (ETDEWEB)

    Koshelev, Alexey S. [Departamento de Física and Centro de Matemática e Aplicações (CMA-UBI),Universidade da Beira Interior, 6200 Covilhã (Portugal); Theoretische Natuurkunde, Vrije Universiteit Brussel, and The International Solvay Institutes,Pleinlaan 2, B-1050 Brussels (Belgium); Modesto, Leonardo [Department of Physics, Southern University of Science and Technology, Shenzhen 518055 (China); Department of Physics & Center for Field Theory and Particle Physics, Fudan University,200433 Shanghai (China); Rachwał, Lesław [Department of Physics & Center for Field Theory and Particle Physics, Fudan University,200433 Shanghai (China); Starobinsky, Alexei A. [L.D. Landau Institute for Theoretical Physics RAS, Moscow 119334 (Russian Federation); Kazan Federal University, Kazan 420008, Republic of Tatarstan (Russian Federation)

    2016-11-10

    The R+R{sup 2}, shortly named “R{sup 2}” (“Starobinsky”) inflationary model, represents a fully consistent example of a one-parameter inflationary scenario. This model has a “graceful exit” from inflation and provides a mechanism for subsequent creation and final thermalization of the standard matter. Moreover, it produces a very good fit of the observed spectrum of primordial perturbations. In the present paper we show explicitly that the R{sup 2} inflationary spacetime is an exact solution of a range of weakly non-local (quasi-polynomial) gravitational theories, which provide an ultraviolet completion of the R{sup 2} theory. These theories are ghost-free, super-renormalizable or finite at quantum level, and perturbatively unitary. Their spectrum consists of the graviton and the scalaron that is responsible for driving the inflation. Notably, any further extension of the spectrum leads to propagating ghost degrees of freedom. We are aimed at presenting a detailed construction of such theories in the so called Weyl basis. Further, we give a special account to the cosmological implications of this theory by considering perturbations during inflation. The highlight of the non-local model is the prediction of a modified, in comparison to a local R{sup 2} model, value for the ratio of tensor and scalar power spectra r, depending on the parameters of the theory. The relevant parameters are under control to be successfully confronted with existing observational data. Furthermore, the modified r can surely meet future observational constraints.

  17. Cortical organization of language pathways in children with non-localized cryptogenic epilepsy.

    Science.gov (United States)

    Frye, Richard Eugene; Liederman, Jacqueline

    2014-01-01

    Children with a history of epilepsy are almost six times more likely than their unaffected siblings to be referred for speech or language therapy. However, the abnormalities in neural pathway that cause these delays are poorly understood. We recorded evoked fields using whole-head magnetoencephalography during real and non-word visual and auditory rhyme tasks in 15 children with non-localized cryptogenic epilepsy. Basic phonological and orthographic language skills were assessed using Woodcock-Johnson Test of Achievement subtests. Dynamic statistical parameter mapping was used with individual participant magnetic resonance images. Significant cortical activity was visualized on average and performance weighted maps. For the auditory rhyme tasks, bilateral primary and secondary auditory cortices, the superior temporal sulcus, and insular cortex were activated early with later increases in left hemisphere activity. Visual rhyme tasks evoked early bilateral primary and secondary occipital cortical and angular gyri activity followed by later activation of the planum temporale and supramarginal gyri and the left ventral occipitotemporal area. For the auditory rhyme tasks, performance weighted maps demonstrated that early right hemisphere activation was associated with poorer reading skills while later activity was associated with better reading skills; for the left hemisphere, greater early activation of the secondary auditory cortex, including the planum temporale, was related to better reading skills while relatively later activation of these areas was associated with poorer reading skills. For the visual rhyme tasks, greater activity in the bilateral ventral occipitotemporal and insular areas and angular and supramarginal gyri were associated with better performance. These data suggest that spatiotemporal cortical activation patterns are associated with variations in language performance in non-localized cryptogenic epilepsy.

  18. Cortical organization of language pathways in children with non-localized cryptogenic epilepsy

    Directory of Open Access Journals (Sweden)

    Richard Eugene Frye

    2014-10-01

    Full Text Available Children with a history of epilepsy are almost six-times more likely than their unaffected siblings to be referred for speech or language therapy. However, the abnormalities in neural pathway that cause these delays are poorly understood. We recorded evoked fields using whole-head magnetoencephalography during real and non-word visual and auditory rhyme tasks in 15 children with non-localized cryptogenic epilepsy. Basic phonological and orthographic language skills were assessed using Woodcock-Johnson Test of Achievement subtests. Dynamic statistical parameter mapping was used with individual participant magnetic resonance images. Significant cortical activity was visualized on average and performance weighted maps. For the auditory rhyme tasks, bilateral primary and secondary auditory cortices, the superior temporal sulcus and insular cortex were activated early with later increases in left hemisphere activity. Visual rhyme tasks evoked early bilateral primary and secondary occipital cortical and angular gyri activity followed by later activation of the planum temporale and supramarginal gyri and the left ventral occipitotemporal area. For the auditory rhyme tasks, performance weighted maps demonstrated that early right hemisphere activation was associated with poorer reading skills while later activity was associated with better reading skills; for the left hemisphere, greater early activation of the secondary auditory cortex, including the planum temporale, was related to better reading skills while relatively later activation of these areas was associated with poorer reading skills. For the visual rhyme tasks, greater activity in the bilateral ventral occipitotemporal and insular areas and angular and supramarginal gyri were associated with better performance. These data suggest that spatiotemporal cortical activation patterns are associated with variations in language performance in non-localized cryptogenic epilepsy.

  19. Non-local convergence coupling in a simple stochastic convection model

    Science.gov (United States)

    Brenowitz, N. D.; Frenkel, Y.; Majda, A. J.

    2016-06-01

    Observational studies show a strong correlation between large-scale wind convergence and precipitation. However, using this as a convective closure assumption to determine the total precipitation in a numerical model typically leads to deleterious wave-CISK behavior such as grid-scale noise. The quasi-equilibrium (QE) schemes ameliorate this issue and smooth the precipitation field, but still inadequately represent the intermittent and organized nature of tropical convection. However, recent observational evidence highlights that the large-scale convergence field primarily affects precipitation by increasing the overall convective cloud fraction rather than the energetics of individual convective elements. In this article, the dynamical consequences of this diagnostic observation are studied using a simple one baroclinic mode stochastic model for convectively coupled waves. A version of this model is implemented which couples the stochastic formation of convective elements to the wind convergence. Linearized analysis shows that using the local convergence results in a classic wave-CISK standing instability where the growth rate increases with the wavenumber. However, using a large-scale averaged convergence restricts the instability to physically plausible scales. Convergence coupling is interpreted as a surrogate for the non-local effects of gregarious convection. In nonlinear stochastic simulations with a non-uniform imposed sea surface temperature (SST) field, the non-local convergence coupling introduces desirable intermittent variability on intraseasonal time scales. Convergence coupling leads to a circulation with a similar mean but higher variability than the equivalent parameterization without convergence coupling. Finally, the model is shown to retain these features on fine and coarse mesh sizes.

  20. Improved confinement in ELM-suppressed high-density H-modes at the ITER field via modification of the plasma boundary with Lower Hybrid RF

    Science.gov (United States)

    Terry, J. L.

    2014-10-01

    Injecting Lower Hybrid (LH) power into Alcator C-Mod's high-density H-mode plasmas has enhanced global confinement by increasing pedestal temperature gradients, modifying edge rotation, and decreasing edge and SOL turbulence. These new experiments indicate that edge LHRF can be used as a tool to increase confinement via direct modification of boundary quantities. Ray-tracing modeling and accessibility calculations for the LH waves indicate that the LH waves do not penetrate to regions inside the top of the pedestal and are not driving current in these plasmas; instead the LH power modifies the boundary conditions. When moderate amounts of LH power (PLH/Ptot = 20%) are applied to high-density EDA H-modes (neo = 3.5×1020 m-3) , we observe the following effects: edge/SOL fluctuation power decreases by roughly an order of magnitude; pedestal temperature gradients are increased; global energy confinement time and H-factor increase by 30-40% (H98 from 0.7 to 1.0); co-current core and pedestal rotation velocities increase; power to the (outer) divertor target increases promptly with an increment that is roughly 1/2 of the injected LH power, qualitatively consistent with the inaccessibility of the LH waves; and the central frequency of the edge-localized Quasi-Coherent Mode down-shifts and becomes much more coherent. These H-mode confinement improvements brought about by the edge LHRF are the result of changes in the pedestal (e.g. changes in rotation/shear and increased pedestal temperature gradients), with no substantial change in peaking of core density or temperature profiles. There is not perfect correlation with edge turbulence suppression, indicating that the turbulence decrease may be a necessary, but not sufficient, condition for the pedestal and confinement improvements. Supported by US DoE Awards DE-FC02-99ER54512 and DE-AC02-09CH11466.

  1. Optical Transitions in Hybrid Perovskite Solar Cells: Ellipsometry, Density Functional Theory, and Quantum Efficiency Analyses for CH3NH3PbI3

    Science.gov (United States)

    Shirayama, Masaki; Kadowaki, Hideyuki; Miyadera, Tetsuhiko; Sugita, Takeshi; Tamakoshi, Masato; Kato, Masato; Fujiseki, Takemasa; Murata, Daisuke; Hara, Shota; Murakami, Takurou N.; Fujimoto, Shohei; Chikamatsu, Masayuki; Fujiwara, Hiroyuki

    2016-01-01

    Light-induced photocarrier generation is an essential process in all solar cells, including organic-inorganic hybrid (CH3NH3PbI3 ) solar cells, which exhibit a high short-circuit current density (Jsc ) of approximately 20 mA /cm2 . Although the high Jsc observed in the hybrid solar cells relies on strong electron-photon interaction, the optical transitions in the perovskite material remain unclear. Here, we report artifact-free CH3NH3PbI3 optical constants extracted from ultrasmooth perovskite layers without air exposure and assign all of the optical transitions in the visible and ultraviolet region unambiguously, based on density-functional theory (DFT) analysis that assumes a simple pseudocubic crystal structure. From the self-consistent spectroscopic ellipsometry analysis of the ultrasmooth CH3NH3PbI3 layers, we find that the absorption coefficients of CH3NH3PbI3 (α =3.8 ×104 cm-1 at 2.0 eV) are comparable to those of CuInGaSe2 and CdTe, and high α values reported in earlier studies are overestimated seriously by the extensive surface roughness of CH3NH3PbI3 layers. The polarization-dependent DFT calculations show that CH3NH3 + interacts strongly with the PbI3 - cage, modifying the CH3NH3PbI3 dielectric function in the visible region rather significantly. In particular, the transition matrix element of CH3NH3PbI3 varies, depending on the position of CH3NH3 + within the Pb—I network. When the effect of CH3NH3 + on the optical transition is eliminated in the DFT calculation, the CH3NH3PbI3 dielectric function deduced from DFT shows an excellent agreement with the experimental result. As a result, distinct optical transitions observed at E0(Eg)=1.61 eV , E1=2.53 eV , and E2=3.24 eV in CH3NH3PbI3 are attributed to the direct semiconductor-type transitions at the R , M , and X points in the pseudocubic Brillouin zone, respectively. We further perform the quantum efficiency (QE) analysis for a standard hybrid-perovskite solar cell incorporating a mesoporous TiO2

  2. Performance of water and hybrid stabilized electric arcs: the impact of dependence of radiation losses and plasma density on pressure

    Science.gov (United States)

    Jeništa, J.; Bartlová, M.; Aubrecht, V.

    2006-10-01

    Processes in the worldwide unique type of thermal plasma generator with water vortex stabilization and combined stabilization of arc by argon flow and water vortex have been numerically studied. Two-dimensional axisymmetric numerical model assumes laminar and compressible plasma flow in the state of local thermodynamic equilibrium. The calculation domain includes the arc discharge area between the near-cathode region and the outlet nozzle of the plasma torch. Radiation losses from the arc are calculated by the partial characteristics method for atmospheric pressure water and argon-water discharges. Thermal, electrical and fluid-dynamic characteristics of such arcs have been studied for the range of currents 150÷600 A under the assumption that radiation losses and plasma density depend linearly on pressure. It was proved that, taking this dependence into account, plasma velocity decrease while power losses from the arc by radiation and radial conduction increase with current. Outlet plasma temperature as well as electric potential drop remain practically unchanged.

  3. Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations

    Science.gov (United States)

    Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

    2016-09-01

    We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

  4. Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations.

    Science.gov (United States)

    Luenser, Arne; Kussmann, Jörg; Ochsenfeld, Christian

    2016-09-28

    We present a (sub)linear-scaling algorithm to determine indirect nuclear spin-spin coupling constants at the Hartree-Fock and Kohn-Sham density functional levels of theory. Employing efficient integral algorithms and sparse algebra routines, an overall (sub)linear scaling behavior can be obtained for systems with a non-vanishing HOMO-LUMO gap. Calculations on systems with over 1000 atoms and 20 000 basis functions illustrate the performance and accuracy of our reference implementation. Specifically, we demonstrate that linear algebra dominates the runtime of conventional algorithms for 10 000 basis functions and above. Attainable speedups of our method exceed 6 × in total runtime and 10 × in the linear algebra steps for the tested systems. Furthermore, a convergence study of spin-spin couplings of an aminopyrazole peptide upon inclusion of the water environment is presented: using the new method it is shown that large solvent spheres are necessary to converge spin-spin coupling values.

  5. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.

    Science.gov (United States)

    Neese, Frank

    2007-10-28

    The zero-field splitting (ZFS) (expressed in terms of the D tensor) is the leading spin-Hamiltonian parameter for systems with a ground state spin S>12. To first order in perturbation theory, the ZFS arises from the direct spin-spin dipole-dipole interaction. To second order, contributions arise from spin-orbit coupling (SOC). The latter contributions are difficult to treat since the SOC mixes states of different multiplicities. This is an aspect of dominant importance for the correct prediction of the D tensor. In this work, the theory of the D tensor is discussed from the point of view of analytic derivative theory. Starting from a general earlier perturbation treatment [F. Neese and E. I. Soloman, Inorg. Chem. 37, 6568 (1998)], straightforward response equations are derived that are readily transferred to the self-consistent field (SCF) Hartree-Fock (HF) or density functional theory (DFT) framework. The main additional effort in such calculations arises from the solution of nine sets of nonstandard coupled-perturbed SCF equations. These equations have been implemented together with the spin-orbit mean-field representation of the SOC operator and a mean-field treatment of the direct spin-spin interaction into the ORCA electronic structure program. A series of test calculations on diatomic molecules with accurately known zero-field splittings shows that the new approach corrects most of the shortcomings of previous DFT based methods and, on average, leads to predictions within 10% of the experimental values. The slope of the correlation line is essentially unity for the B3LYP and BLYP functionals compared to approximately 0.5 in previous treatments.

  6. Kondo Physics at Interfaces in Metallic Non-Local Spin Transport Devices

    Science.gov (United States)

    Leighton, Chris

    2015-03-01

    Despite the maturity of metallic spintronics there remain large gaps in our understanding of spin transport in metals, particularly with injection of spins across ferromagnetic/non-magnetic (FM/NM) interfaces, and their subsequent diffusion and relaxation. Unresolved issues include the limits of applicability of Elliott-Yafet spin relaxation, quantification of the influence of defects, surfaces, and interfaces on spin relaxation at nanoscopic dimensions, and the importance of magnetic and spin-orbit scattering. The non-local spin-valve is an enabling device in this context as, in addition to offering potentially disruptive applications, it allows for the separation of charge and spin currents. One particularly perplexing issue in metallic non-local spin valves is the widely observed non-monotonicity in the T-dependent spin accumulation, where the spin signal actually decreases at low T, in contrast to simple expectations. In this work, by studying an expanded range of FM/NM combinations (encompassing Ni80Fe20, Ni, Fe, Co, Cu, and Al), we demonstrate that this effect is not a property of a given FM or NM, but rather of the FM/NM pair. The non-monotonicity is in fact strongly correlated with the ability of the FM to form a dilute local magnetic moment in the NM. We show that local moments, resulting in this case from the ppm-level tail of the FM/NM interdiffusion profile, suppress the injected spin polarization and diffusion length via a novel manifestation of the Kondo effect, explaining all observations associated with the low T downturn in spin accumulation. We further show: (a) that this effect can be promoted by thermal annealing, at which point the conventional charge transport Kondo effect is simultaneously detected in the NM, and (b) that this suppression in spin accumulation can be quenched, even at interfaces that are highly susceptible to the effect, by insertion of a thin non-moment-supporting interlayer. Important implications for room temperature

  7. Segmentation of 3D microPET images of the rat brain via the hybrid gaussian mixture method with kernel density estimation.

    Science.gov (United States)

    Chen, Tai-Been; Chen, Jyh-Cheng; Lu, Henry Horng-Shing

    2012-01-01

    Segmentation of positron emission tomography (PET) is typically achieved using the K-Means method or other approaches. In preclinical and clinical applications, the K-Means method needs a prior estimation of parameters such as the number of clusters and appropriate initialized values. This work segments microPET images using a hybrid method combining the Gaussian mixture model (GMM) with kernel density estimation. Segmentation is crucial to registration of disordered 2-deoxy-2-fluoro-D-glucose (FDG) accumulation locations with functional diagnosis and to estimate standardized uptake values (SUVs) of region of interests (ROIs) in PET images. Therefore, simulation studies are conducted to apply spherical targets to evaluate segmentation accuracy based on Tanimoto's definition of similarity. The proposed method generates a higher degree of similarity than the K-Means method. The PET images of a rat brain are used to compare the segmented shape and area of the cerebral cortex by the K-Means method and the proposed method by volume rendering. The proposed method provides clearer and more detailed activity structures of an FDG accumulation location in the cerebral cortex than those by the K-Means method.

  8. New insights into the band-gap narrowing of (N, P)-codoped TiO2 from hybrid density functional theory calculations.

    Science.gov (United States)

    Long, Run; English, Niall J

    2011-10-04

    The electronic properties of anatase-TiO(2) codoped by N and P at different concentrations have been investigated via generalized Kohn-Sham theory with the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for exchange-correlation in the context of density functional theory. At high doping concentrations, we find that the high photocatalytic activity of (N, P)-codoped anatase TiO(2) vis-à-vis the N-monodoped case can be rationalized by a double-hole-mediated coupling mechanism [Yin et al., Phys. Rev. Lett. 2011, 106, 066801] via the formation of an effective N-P bond. On the other hand, Ti(3+) and Ti(4+) ions' spin double-exchange results in more substantial gap narrowing for larger separations between N and P atoms. At low doping concentrations, double-hole-coupling is dominant, regardless of the N-P distance. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description.

    Science.gov (United States)

    Gelabert, Ricard; Moreno, Miquel; Lluch, José M

    2006-01-26

    The hybrid configuration interaction singles/time dependent density functional theory approach of Dreuw and Head-Gordon [Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007] has been applied to study the potential energy landscape and accessibility of the charge-transfer pipi* excited state in the dimer of 7-azaindole, which has been traditionally considered a model for DNA base pairing. It is found that the charge-transfer pipi* excited state preferentially stabilizes the product of a single proton transfer. In this situation, the crossing between this state and the photoactive electronic state of the dimer is accessible. It is found that the charge-transfer pipi* excited state has a very steep potential energy profile with respect to any single proton-transfer coordinate and, in contrast, an extremely flat potential energy profile with respect to the stretch of the single proton-transfer complex. This is predicted to bring about a pair of rare fragments of the 7-azaindole dimer, physically separated and hence having very long lifetimes. This could have implications in the DNA base pairs of which the system is an analogue, in the form of replication errors.

  10. The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons.

    Science.gov (United States)

    Lutnaes, Ola B; Ruden, Torgeir A; Helgaker, Trygve

    2004-10-01

    Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the capability of B3LYP to calculate these coupling constants accurately, taking properly into account the vibrational contributions. In this work, vibrationally corrected indirect spin-spin coupling constants were calculated using the B3LYP functional for 10 rigid unsubstituted and substituted hydrocarbons: ethyne, ethene, allene, cyclopropene, cyclopropane, cyclobutene, pyrrole, furan, thiophene and benzene. The resulting spin-spin constants were compared with the available experimental values. The basis sets in these calculations give indirect nuclear spin-spin coupling constants of ethyne that are almost converged to the basis-set limit, making the intrinsic error of the computational method and the error in equilibrium geometry the main sources of error. On average, the B3LYP functional overestimates the indirect nuclear spin-spin coupling constants in hydrocarbons by 10%.

  11. Anatase TiO{sub 2} nanowires functionalized by organic sensitizers for solar cells: A screened Coulomb hybrid density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Ünal, Hatice; Mete, Ersen, E-mail: emete@balikesir.edu.tr [Deparment of Physics, Balikesir University, Balikesir 10145 (Turkey); Gunceler, Deniz [Deparment of Physics, Cornell University, Ithaca, New York 14853 (United States); Gülseren, Oğuz [Department of Physics, Bilkent University, Ankara 06800 (Turkey); Ellialtioğlu, Şinasi [Basic Sciences, TED University, Ankara 06420 (Turkey)

    2015-11-21

    The adsorption of two different organic molecules cyanidin glucoside (C{sub 21}O{sub 11}H{sub 20}) and TA-St-CA on anatase (101) and (001) nanowires has been investigated using the standard and the range separated hybrid density functional theory calculations. The electronic structures and optical spectra of resulting dye–nanowire combined systems show distinct features for these types of photochromophores. The lowest unoccupied molecular orbital of the natural dye cyanidin glucoside is located below the conduction band of the semiconductor while, in the case of TA-St-CA, it resonates with the states inside the conduction band. The wide-bandgap anatase nanowires can be functionalized for solar cells through electron-hole generation and subsequent charge injection by these dye sensitizers. The intermolecular charge transfer character of Donor-π-Acceptor type dye TA-St-CA is substantially modified by its adsorption on TiO{sub 2} surfaces. Cyanidin glucoside exhibits relatively stronger anchoring on the nanowires through its hydroxyl groups. The atomic structures of dye–nanowire systems re-optimized with the inclusion of nonlinear solvation effects showed that the binding strengths of both dyes remain moderate even in ionic solutions.

  12. Rician noise reduction in magnetic resonance images using adaptive non-local mean and guided image filtering

    Science.gov (United States)

    Mahmood, Muhammad Tariq; Chu, Yeon-Ho; Choi, Young-Kyu

    2016-06-01

    This paper proposes a Rician noise reduction method for magnetic resonance (MR) images. The proposed method is based on adaptive non-local mean and guided image filtering techniques. In the first phase, a guidance image is obtained from the noisy image through an adaptive non-local mean filter. Sobel operators are applied to compute the strength of edges which is further used to control the spread of the kernel in non-local mean filtering. In the second phase, the noisy and the guidance images are provided to the guided image filter as input to restore the noise-free image. The improved performance of the proposed method is investigated using the simulated and real data sets of MR images. Its performance is also compared with the previously proposed state-of-the art methods. Comparative analysis demonstrates the superiority of the proposed scheme over the existing approaches.

  13. INVESTIGATION OF THE SCATTERING OF HARMONIC ELASTIC WAVES BY TWO COLLINEAR SYMMETRIC CRACKS USING THE NON-LOCAL THEORY

    Institute of Scientific and Technical Information of China (English)

    周振功; 王彪

    2001-01-01

    The scattering of harmonic waves by two collinear symmetric cracks is studied using the non-local theory. A one-dimensional non-local kernel was used to replace a twodimensional one for the dynamic problem to obtain the stress occurring at the crack tips. The Fourier transform was applied and a mixed boundary value problem was formulated. Then a set of triple integral equations was solved by using Schmidt's method. This method is more exact and more reasonable than Eringen' s for solving this problem. Contrary to the classical elasticity solution, it is found that no stress singularity is present at the crack tip. The non- local dynamic elastic solutions yield a finite hoop stress at the crack tip, thus allowing for a fracture criterion based on the maximum dynamic stress hypothesis. The finite hoop stress at the crack tip depends on the crack length, the lattice parameter and the circular frequency of incident wave.

  14. The morphing method as a flexible tool for adaptive local/non-local simulation of static fracture

    KAUST Repository

    Azdoud, Yan

    2014-04-19

    We introduce a framework that adapts local and non-local continuum models to simulate static fracture problems. Non-local models based on the peridynamic theory are promising for the simulation of fracture, as they allow discontinuities in the displacement field. However, they remain computationally expensive. As an alternative, we develop an adaptive coupling technique based on the morphing method to restrict the non-local model adaptively during the evolution of the fracture. The rest of the structure is described by local continuum mechanics. We conduct all simulations in three dimensions, using the relevant discretization scheme in each domain, i.e., the discontinuous Galerkin finite element method in the peridynamic domain and the continuous finite element method in the local continuum mechanics domain. © 2014 Springer-Verlag Berlin Heidelberg.

  15. Classification of 4-qubit Entangled Graph States According to Bipartite Entanglement, Multipartite Entanglement and Non-local Properties

    Science.gov (United States)

    Assadi, Leila; Jafarpour, Mojtaba

    2016-07-01

    We use concurrence to study bipartite entanglement, Meyer-Wallach measure and its generalizations to study multi-partite entanglement and MABK and SASA inequalities to study the non-local properties of the 4-qubit entangled graph states, quantitatively. Then, we present 3 classifications, each one in accordance with one of the aforementioned properties. We also observe that the classification according to multipartite entanglement does exactly coincide with that according to nonlocal properties, but does not match with that according to bipartite entanglement. This observation signifies the fact that non-locality and multipartite entanglement enjoy the same basic underlying principles, while bipartite entanglement may not reveal the non-locality issue in its entirety.

  16. Automated intraventricular septum segmentation using non-local spatio-temporal priors.

    Science.gov (United States)

    Gupta, Mithun Das; Thiruvenkadam, Sheshadri; Subramanian, Navneeth; Govind, Satish

    2012-01-01

    Automated robust segmentation of intra-ventricular septum (IVS) from B-mode echocardiographic images is an enabler for early quantification of cardiac disease. Segmentation of septum from ultrasound images is very challenging due to variations in intensity/contrast in and around the septum, speckle noise and non-rigid shape variations of the septum boundary. In this work, we effectively address these challenges using an approach that merges novel computer vision ideas with physiological markers present in cardiac scans. Specifically, we contribute towards the following: (1) A novel 1-D active contour segmentation approach that utilizes non-local (NL) temporal cues, (2) Robust initialization of the active contour framework, based on NL-means de-noising, and MRF based clustering that incorporates physiological cues. We validate our claims using cardiac measurement results on approximately 30 cardiac scan videos (approximately 2000 ultrasound frames in total). Our method is fully automatic and near real time (0.1 sec/frame) implementation.

  17. Non-locality in theories without the no-restriction hypothesis

    Directory of Open Access Journals (Sweden)

    Peter Janotta

    2014-12-01

    Full Text Available The framework of generalized probabilistic theories (GPT is a widely-used approach for studying the physical foundations of quantum theory. The standard GPT framework assumes the no-restriction hypothesis, in which the state space of a physical theory determines the set of measurements. However, this assumption is not physically motivated. In Janotta and Lal [Phys. Rev. A 87, 052131 (2013], it was shown how this assumption can be relaxed, and how such an approach can be used to describe new classes of probabilistic theories. This involves introducing a new, more general, definition of maximal joint state spaces, which we call the generalised maximal tensor product. Here we show that the generalised maximal tensor product recovers the standard maximal tensor product when at least one of the systems in a bipartite scenario obeys the no-restriction hypothesis. We also show that, under certain conditions, relaxing the no-restriction hypothesis for a given state space does not allow for stronger non-locality, although the generalized maximal tensor product may allow new joint states.

  18. A non-local, ordinary-state-based viscoelasticity model for peridynamics.

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, John Anthony

    2011-10-01

    A non-local, ordinary-state-based, peridynamics viscoelasticity model is developed. In this model, viscous effects are added to deviatoric deformations and the bulk response remains elastic. The model uses internal state variables and is conceptually similar to linearized isotropic viscolelasticity in the local theory. The modulus state, which is used to form the Jacobian matrix in Newton-Raphson algorithms, is presented. The model is shown to satisfy the 2nd law of thermodynamics and is applicable to problems in solid continuum mechanics where fracture and rate effects are important; it inherits all the advantages for modeling fracture associated with peridynamics. By combining this work with the previously published ordinary-state-based plasticity model, the model may be amenable to viscoplasticity problems where plasticity and rate effects are simultaneously important. Also, the model may be extended to include viscous effects for spherical deformations as well. The later two extensions are not presented and may be the subject of further work.

  19. Acceleration of the shiftable O(1) algorithm for bilateral filtering and non-local means

    CERN Document Server

    Chaudhury, Kunal N

    2012-01-01

    A direct implementation of the bilateral filter [1] requires O(\\sigma_s^2) operations per pixel, where \\sigma_s is the (effective) width of the spatial kernel. A fast implementation of the bilateral filter was recently proposed in [2] that required O(1) operations per pixel with respect to \\sigma_s. This was done by using trigonometric functions for the range kernel of the bilateral filter, and by exploiting their so-called shiftability property. In particular, a fast implementation of the Gaussian bilateral filter was realized by approximating the Gaussian range kernel using raised cosines. Later, it was demonstrated in [3] that this idea could be extended to a larger class of filters, including the popular non-local means filter [4]. As already observed in [2], a flip side of this approach was that the run time depended on the width \\sigma_r of the range kernel. For an image with (local) intensity variations in the range [0,T], the run time scaled as O(T^2/\\sigma^2_r) with \\sigma_r. This made it difficult t...

  20. A New Similarity Measure for Non-Local Means Filtering of MRI Images

    CERN Document Server

    Dolui, Sudipto; Patarroyo, Iván C Salgado; Michailovich, Oleg V

    2011-01-01

    The acquisition of MRI images offers a trade-off in terms of acquisition time, spatial/temporal resolution and signal-to-noise ratio (SNR). Thus, for instance, increasing the time efficiency of MRI often comes at the expense of reduced SNR. This, in turn, necessitates the use of post-processing tools for noise rejection, which makes image de-noising an indispensable component of computer assistance diagnosis. In the field of MRI, a multitude of image de-noising methods have been proposed hitherto. In this paper, the application of a particular class of de-noising algorithms - known as non-local mean (NLM) filters - is investigated. Such filters have been recently applied for MRI data enhancement and they have been shown to provide more accurate results as compared to many alternative de-noising algorithms. Unfortunately, virtually all existing methods for NLM filtering have been derived under the assumption of additive white Gaussian (AWG) noise contamination. Since this assumption is known to fail at low val...

  1. Non-local means inpainting of MS lesions in longitudinal image processing

    Directory of Open Access Journals (Sweden)

    Nicolas eGuizard

    2015-12-01

    Full Text Available In medical imaging, multiple sclerosis (MS lesions can lead to confounding effects in automatic morphometric processing tools such as registration, segmentation and cortical extraction and subsequently alter individual longitudinal measurements. Multiple magnetic resonance imaging (MRI inpainting techniques have been proposed to decrease the impact of MS lesions in medical image processing, however, most of these methods make the assumption that lesions only affect white matter. Here, we propose a method to fill lesion regions using the patch-based non-local mean (NLM strategy. The method consists of a hierarchical concentric filling strategy after identification of the lesion region. The lesion is filled iteratively, based on the surrounding tissue intensity, using an onion peel strategy. This concentric technique presents the advantage of preserving the local information and therefore the continuity of the anatomy and does not require identification of any a priori normal brain tissues. The method is first evaluated on simulated artificial MS lesions and, second, we performed a power analysis to evaluate brain atrophy and ventricular growth in patients with MS. The method was compared to two different publicly available methods (FSL lesion fill and Lesion LEAP and more classic method approaches. The proposed method was shown to exceed the other methods in reproducing the fidelity of the images where the lesions were inpainted. The method also improved the power to detect brain atrophy or ventricular growth by decreasing the sample size by 25% in the presence of MS lesions.

  2. Testing MOG, non-local gravity and MOND with rotation curves of dwarf galaxies

    Science.gov (United States)

    Zhoolideh Haghighi, M. H.; Rahvar, S.

    2017-07-01

    Modified gravity (MOG) and non-local gravity (NLG) are two alternative theories to general relativity. They are able to explain the rotation curves of spiral galaxies and clusters of galaxies without including dark matter. In the weak-field approximation, these two theories have similar forms, with an effective gravitational potential that has two components: (i) Newtonian gravity with the gravitational constant enhanced by a factor (1 + α) and (ii) a Yukawa-type potential that produces a repulsive force with length-scale 1/μ. In this work, we compare the rotation curves of dwarf galaxies in the LITTLE THINGS catalogue with predictions of MOG, NLG and modified Newtonian dynamics (MOND). We find that the universal parameters of the MOG and NLG theories can fit the rotation curves of dwarf galaxies only at the expense of systematically high stellar mass-to-light ratios at 3.6 μm. For instance, in MOG, half of the galaxies have best-fitting stellar M/L ratios larger than 10. It seems that such a big stellar mass-to-light ratio is in contradiction with observations of nearby stars in the Milky Way and with stellar population synthesis models; however, the stellar mass-to-light ratio of dwarf galaxies is not observed directly by the astrophysical methods. Future observations of binary stars in the dwarf galaxies will identify M/L and consequently examine different modified gravity models.

  3. Spiking cortical model based non-local means method for despeckling multiframe optical coherence tomography data

    Science.gov (United States)

    Gu, Yameng; Zhang, Xuming

    2017-05-01

    Optical coherence tomography (OCT) images are severely degraded by speckle noise. Existing methods for despeckling multiframe OCT data cannot deliver sufficient speckle suppression while preserving image details well. To address this problem, the spiking cortical model (SCM) based non-local means (NLM) method has been proposed in this letter. In the proposed method, the considered frame and two neighboring frames are input into three SCMs to generate the temporal series of pulse outputs. The normalized moment of inertia (NMI) of the considered patches in the pulse outputs is extracted to represent the rotational and scaling invariant features of the corresponding patches in each frame. The pixel similarity is computed based on the Euclidean distance between the NMI features and used as the weight. Each pixel in the considered frame is restored by the weighted averaging of all pixels in the pre-defined search window in the three frames. Experiments on the real multiframe OCT data of the pig eye demonstrate the advantage of the proposed method over the frame averaging method, the multiscale sparsity based tomographic denoising method, the wavelet-based method and the traditional NLM method in terms of visual inspection and objective metrics such as signal-to-noise ratio (SNR), contrast-to-noise ratio (CNR), equivalent number of looks (ENL) and cross-correlation (XCOR).

  4. Non-local Closure Models for Large Eddy Simulations using the Mori-Zwanzig Formalism

    CERN Document Server

    Parish, Eric J

    2016-01-01

    This work uses the Mori-Zwanzig (M-Z) formalism, a concept originating from non-equilibrium statistical mechanics, as a basis for the development of coarse-grained models of turbulence. The mechanics of the generalized Langevin equation (GLE) are considered and a methodology for approximating the orthogonal (unresolved) dynamics equation is presented. Insight gained from the GLE is used as a starting point for model development. A class of sub-grid models is considered which represent non-local behavior via a finite memory approximation (Stinis, 2012), the length of which is determined using a heuristic that is related to the spectral radius of the Jacobian of the resolved variables. The resulting models are intimately tied to the underlying numerical resolution and are capable of approximating non-Markovian effects. Numerical experiments on the Burgers equation demonstrate that the M-Z based models can accurately predict the temporal evolution of the total kinetic energy and the total dissipation rate at var...

  5. Non-local effects of point mutations on the stability of a protein module

    Science.gov (United States)

    Chwastyk, Mateusz; Vera, Andrés M.; Galera-Prat, Albert; Gunnoo, Melissabye; Thompson, Damien; Carrión-Vázquez, Mariano; Cieplak, Marek

    2017-09-01

    We combine experimental and theoretical methods to assess the effect of a set of point mutations on c7A, a highly mechanostable type I cohesin module from scaffoldin CipA from Clostridium thermocellum. We propose a novel robust and computationally expedient theoretical method to determine the effects of point mutations on protein structure and stability. We use all-atom simulations to predict structural shifts with respect to the native protein and then analyze the mutants using a coarse-grained model. We examine transitions in contacts between residues and find that changes in the contact map usually involve a non-local component that can extend up to 50 Å. We have identified mutations that may lead to a substantial increase in mechanical and thermodynamic stabilities by making systematic substitutions into alanine and phenylalanine in c7A. Experimental measurements of the mechanical stability and circular dichroism data agree qualitatively with the predictions provided the thermal stability is calculated using only the contacts within the secondary structures.

  6. The tail effect in gravitational radiation-reaction: time non-locality and renormalization group evolution

    CERN Document Server

    Galley, Chad R; Porto, Rafael A; Ross, Andreas

    2015-01-01

    We use the effective field theory (EFT) framework to calculate the tail effect in gravitational radiation reaction, which enters at 4PN order in the dynamics of a binary system. The computation entails a subtle interplay between the near (or potential) and far (or radiation) zones. In particular, we find that the tail contribution to the effective action is non-local in time, and features both a dissipative and a `conservative' term. The latter includes a logarithmic ultraviolet divergence, which we show cancels against an infrared singularity found in the (conservative) near zone. The origin of this behavior in the long-distance EFT is due to the point-particle limit --shrinking the binary to a point-- which transforms a would-be infrared singularity into an ultraviolet divergence. This is a common occurrence in an EFT approach, which furthermore allows us to use renormalization group (RG) techniques to resum the resulting logarithmic contributions. We then derive the RG evolution for the binding potential a...

  7. Algebraic and group structure for bipartite anisotropic Ising model on a non-local basis

    Science.gov (United States)

    Delgado, Francisco

    2015-01-01

    Entanglement is considered a basic physical resource for modern quantum applications as Quantum Information and Quantum Computation. Interactions based on specific physical systems able to generate and sustain entanglement are subject to deep research to get understanding and control on it. Atoms, ions or quantum dots are considered key pieces in quantum applications because they are elements in the development toward a scalable spin-based quantum computer through universal and basic quantum operations. Ising model is a type of interaction generating entanglement in quantum systems based on matter. In this work, a general bipartite anisotropic Ising model including an inhomogeneous magnetic field is analyzed in a non-local basis. This model summarizes several particular models presented in literature. When evolution is expressed in the Bell basis, it shows a regular block structure suggesting a SU(2) decomposition. Then, their algebraic properties are analyzed in terms of a set of physical parameters which define their group structure. In particular, finite products of pulses in this interaction are analyzed in terms of SU(4) covering. Thus, evolution denotes remarkable properties, in particular those related potentially with entanglement and control, which give a fruitful arena for further quantum developments and generalization.

  8. Non-local thermodynamic equilibrium inversions from a 3D MHD chromospheric model

    CERN Document Server

    Rodríguez, Jaime de la Cruz; Carlsson, Mats; Leenaarts, Jorrit

    2012-01-01

    The structure of the solar chromosphere is believed to be governed by magnetic fields, even in quiet-Sun regions that have a relatively weak photospheric field. During the past decade inversion methods have emerged as powerful tools for analyzing the chromosphere of active regions. The applicability of inversions to infer the stratification of the physical conditions in a dynamic 3D solar chromosphere has not yet been studied in detail. This study aims to establish the diagnostic capabilities of non-local thermodynamical equilibrium (NLTE) inversion techniques of Stokes profiles induced by the Zeeman effect in the Ca II 8542 line. We computed the Ca II atomic level populations in a snapshot from a 3D radiation-MHD simulation of the quiet solar atmosphere in non-LTE using the 3D radiative transfer code Multi3d. These populations were used to compute synthetic full-Stokes profiles in the Ca II 8542 line using 1.5D radiative transfer and the inversion code Nicole. The profiles were then spectrally degraded to ac...

  9. Cosmological perturbations and observational constraints on non-local massive gravity

    CERN Document Server

    Nesseris, Savvas

    2014-01-01

    Non-local massive gravity can provide an interesting explanation for the late-time cosmic acceleration, with a dark energy equation of state $w_{\\rm DE}$ smaller than $-1$ in the past. We derive the equations of linear cosmological perturbations to confront such models with the observations of large-scale structures. The effective gravitational coupling to non-relativistic matter associated with galaxy clusterings is close to the Newton's gravitational constant $G$ for a mass scale $m$ slightly smaller than the today's Hubble parameter $H_0$. Taking into account the background expansion history as well as the evolution of matter perturbations $\\delta_m$, we test for these models with the Type Ia Supernovae (SnIa) from the Union 2.1, the Cosmic Microwave Background (CMB) measurements from Planck, a collection of baryon acoustic oscillations (BAO), and the growth rate data of $\\delta_m$. Using a higher value of $H_0$ derived from its direct measurement ($H_0 \\gtrsim 70$ km s$^{-1}$ Mpc$^{-1}$) the data strongly...

  10. Non-local potentials with LS terms in algebraic scattering theory

    Energy Technology Data Exchange (ETDEWEB)

    Levay, Peter [Department of Theoretical Physics, Institute of Physics, Technical University of Budapest, Budapest (Hungary)

    1997-10-21

    The group theoretical analysis of Coulomb scattering based on the SO(3,1) group is revisited. Using matrix-valued differential operators, modifying the angular momentum and the Runge-Lenz vector used hitherto for the realization of the so(3,1) (Lorentz) algebra, we obtain a three-dimensional solvable two-channel scattering problem. The interaction term besides the Coulomb potential contains a non-local potential of LS-type. Using the momentum representation the S-matrix can be calculated analytically. By employing a canonical transformation, another solvable three-dimensional scattering problem is found, in agreement with the expectations of algebraic scattering theory. The potential in this case is of Poeschl-Teller type with an LS term. It is also pointed out that our matrix-valued realization of the so(3,1) algebra can be cast to an instructive form with the help of su(2) gauge fields. An interesting connection between gauge transformations and supersymmetry transformations of supersymmetric quantum mechanics is also observed. These results enable us to construct other solvable scattering problems by using su(2) gauge transformations. (author)

  11. Occurrence of exact $R^2$ inflation in non-local UV-complete gravity

    CERN Document Server

    Koshelev, Alexey S; Rachwal, Leslaw; Starobinsky, Alexei A

    2016-01-01

    The $R+R^2$, shortly named "$R^2$" ("Starobinsky") inflationary model, represents a fully consistent example of a one-parameter inflationary scenario. This model has a "graceful exit" from inflation and provides a mechanism for subsequent creation and final thermalization of the standard matter. Moreover, it produces a very good fit of the observed spectrum of primordial perturbations. In the present paper we show explicitly that the $R^2$ inflationary spacetime is an exact solution of a range of weakly non-local (quasi-polynomial) gravitational theories, which provide an ultraviolet completion of the $R^2$ theory. These theories are ghost-free, super-renormalizable or finite at quantum level, and perturbatively unitary. Their spectrum consists of the graviton and the scalaron that is responsible for driving the inflation. Notably, any further extension of the spectrum leads to propagating ghost degrees of freedom. We are aimed at presenting a detailed construction of such theories in the so called Weyl basis...

  12. Non-local thermal spin injection to study spin diffusion in yttrium iron garnet

    Science.gov (United States)

    Giles, Brandon; Yang, Zihao; Jamison, John; Myers, Roberto

    Understanding the generation, detection, and manipulation of spin current is critical for the development of devices that depend on spin transport for information processing and storage. Recent studies have shown that spin transport over long distances is possible in the magnetic insulator yttrium iron garnet (YIG) through the diffusion of non-equilibrium magnons. Electrically excited magnons have been shown to diffuse up to 40um at room temperature, while thermally injected magnons were detected at ranges greater than 125um at 23K. However, much work is still required to fully understand the processes responsible for magnon diffusion. Here, we present an in-depth study of the diffusion of magnons in YIG. By using the non-local thermal spin detection method, we analyze spin transport as a function of temperature. Spin diffusion maps, which can be used to experimentally determine the spin diffusion length in YIG as a function of temperature, are presented Work supported by the Army Research Office MURI W911NF-14-1-0016.

  13. Tunnelling of the 3rd kind: A test of the effective non-locality of quantum field theory

    Science.gov (United States)

    Gardiner, Simon A.; Gies, Holger; Jaeckel, Joerg; Wallace, Chris J.

    2013-03-01

    Integrating out virtual quantum fluctuations in an originally local quantum field theory results in an effective theory which is non-local. In this letter we argue that tunnelling of the 3rd kind —where particles traverse a barrier by splitting into a pair of virtual particles which recombine only after a finite distance— provides a direct test of this non-locality. We sketch a quantum-optical setup to test this effect, and investigate observable effects in a simple toy model.

  14. Electrostatic-Induced Assembly of Graphene-Encapsulated Carbon@Nickel-Aluminum Layered Double Hydroxide Core-Shell Spheres Hybrid Structure for High-Energy and High-Power-Density Asymmetric Supercapacitor.

    Science.gov (United States)

    Wu, Shuxing; Hui, Kwan San; Hui, Kwun Nam; Kim, Kwang Ho

    2017-01-18

    Achieving high energy density while retaining high power density is difficult in electrical double-layer capacitors and in pseudocapacitors considering the origin of different charge storage mechanisms. Rational structural design became an appealing strategy in circumventing these trade-offs between energy and power densities. A hybrid structure consists of chemically converted graphene-encapsulated carbon@nickel-aluminum layered double hydroxide core-shell spheres as spacers among graphene layers (G-CLS) used as an advanced electrode to achieve high energy density while retaining high power density for high-performance supercapacitors. The merits of the proposed architecture are as follows: (1) CLS act as spacers to avoid the close restacking of graphene; (2) highly conductive carbon sphere and graphene preserve the mechanical integrity and improve the electrical conductivity of LDHs hybrid. Thus, the proposed hybrid structure can simultaneously achieve high electrical double-layer capacitance and pseudocapacitance resulting in the overall highly active electrode. The G-CLS electrode exhibited high specific capacitance (1710.5 F g(-1) at 1 A g(-1)) under three-electrode tests. An ASC fabricated using the G-CLS as positive electrode and reduced graphite oxide as negative electrode demonstrated remarkable electrochemical performance. The ASC device operated at 1.4 V and delivered a high energy density of 35.5 Wh kg(-1) at a 670.7 W kg(-1) power density at 1 A g(-1) with an excellent rate capability as well as a robust long-term cycling stability of up to 10 000 cycles.

  15. Global existence conditions for a non-local problem arising in statistical mechanics

    NARCIS (Netherlands)

    Duijn, C.J. van; Guerra, I.A.; Peletier, M.A.

    2001-01-01

    We consider the evolution of the density and temperature of athree-dimensional cloud of self-interacting particles. This phenomenon ismodelled by a parabolic equation for the density distributioncombining temperature-dependent diffusion and convection drivenby the gradient of the gravitational pote

  16. On monogamy of non-locality and macroscopic averages: examples and preliminary results

    Directory of Open Access Journals (Sweden)

    Rui Soares Barbosa

    2014-12-01

    Full Text Available We explore a connection between monogamy of non-locality and a weak macroscopic locality condition: the locality of the average behaviour. These are revealed by our analysis as being two sides of the same coin. Moreover, we exhibit a structural reason for both in the case of Bell-type multipartite scenarios, shedding light on but also generalising the results in the literature [Ramanathan et al., Phys. Rev. Lett. 107, 060405 (2001; Pawlowski & Brukner, Phys. Rev. Lett. 102, 030403 (2009]. More specifically, we show that, provided the number of particles in each site is large enough compared to the number of allowed measurement settings, and whatever the microscopic state of the system, the macroscopic average behaviour is local realistic, or equivalently, general multipartite monogamy relations hold. This result relies on a classical mathematical theorem by Vorob'ev [Theory Probab. Appl. 7(2, 147-163 (1962] about extending compatible families of probability distributions defined on the faces of a simplicial complex – in the language of the sheaf-theoretic framework of Abramsky & Brandenburger [New J. Phys. 13, 113036 (2011], such families correspond to no-signalling empirical models, and the existence of an extension corresponds to locality or non-contextuality. Since Vorob'ev's theorem depends solely on the structure of the simplicial complex, which encodes the compatibility of the measurements, and not on the specific probability distributions (i.e. the empirical models, our result about monogamy relations and locality of macroscopic averages holds not just for quantum theory, but for any empirical model satisfying the no-signalling condition. In this extended abstract, we illustrate our approach by working out a couple of examples, which convey the intuition behind our analysis while keeping the discussion at an elementary level.

  17. Non-local means-based nonuniformity correction for infrared focal-plane array detectors

    Science.gov (United States)

    Yu, Hui; Zhang, Zhi-jie; Chen, Fu-sheng; Wang, Chen-sheng

    2014-11-01

    The infrared imaging systems are normally based on the infrared focal-plane array (IRFPA) which can be considered as an array of independent detectors aligned at the focal plane of the imaging system. Unfortunately, every detector on the IRFPA may have a different response to the same input infrared signal which is known as the nonuniformity problem. Then we can observe the fixed pattern noise (FPN) from the resulting images. Standard nonuniformity correction (NUC) methods need to be recalibrated after a short period of time due the temporal drift of the FPN. Scene-based nonuniformity correction (NUC) techniques eliminate the need for calibration by correction coefficients based on the scene being viewed. However, in the scene-based NUC method the problem of ghosting artifacts widely seriously decreases the image quality, which can degrade the performance of many applications such as target detection and track. This paper proposed an improved scene-based method based on the retina-like neural network approach. The method incorporates the use of non-local means (NLM) method into the estimation of the gain and the offset of each detector. This method can not only estimates the accurate correction coefficient but also restrict the ghosting artifacts efficiently. The proposed method relies on the use of NLM method which is a very successful image denoising method. And then the NLM used here can preserve the image edges efficiently and obtain a reliable spatial estimation. We tested the proposed NUC method by applying it to an IR sequence of frames. The performance of the proposed method was compared the other well-established adaptive NUC techniques.

  18. Higher-Order Geodesic Equations from Non-Local Lagrangians and Complex Backward-Forward Derivative Operators

    Directory of Open Access Journals (Sweden)

    El-Nabulsi Rami Ahmad

    2016-07-01

    Full Text Available Starting with an extended complex backwardforward derivative operator in differential geometry which is motivated from non-local-in-time Lagrangian dynamics, higher-order geodesic equations are obtained within classical differential geometrical settings. We limit our analysis up to the 2nd-order derivative where some applications are discussed and a number of features are revealed accordingly.

  19. The non-singular Green tensor of Mindlin's anisotropic gradient elasticity with separable weak non-locality

    Energy Technology Data Exchange (ETDEWEB)

    Lazar, Markus, E-mail: lazar@fkp.tu-darmstadt.de [Heisenberg Research Group, Department of Physics, Darmstadt University of Technology, Hochschulstr. 6, D-64289 Darmstadt (Germany); Po, Giacomo, E-mail: gpo@ucla.edu [Department of Mechanical and Aerospace Engineering, University of California Los Angeles, Los Angeles, CA 90095 (United States)

    2015-07-31

    In this paper, we derive the Green tensor of anisotropic gradient elasticity with separable weak non-locality, a special version of Mindlin's form II anisotropic gradient elasticity theory with up to six independent length scale parameters. The framework models materials where anisotropy is twofold, namely the bulk material anisotropy and a weak non-local anisotropy relevant at the nano-scale. In contrast with classical anisotropic elasticity, it is found that both the Green tensor and its gradient are non-singular at the origin, and that they rapidly converge to their classical counterparts away from the origin. Therefore, the Green tensor of Mindlin's anisotropic gradient elasticity with separable weak non-locality can be used as a physically-based regularization of the classical Green tensor for materials with strong anisotropy. - Highlights: • Theory of Mindlin's anisotropic gradient elasticity with separable weak non-locality is presented. • The non-singular (3D) Green tensor is given. • The gradient of the non-singular Green tensor is calculated.

  20. Non-local problems with integral gluing condition for loaded mixed type equations involving the Caputo fractional derivative

    Directory of Open Access Journals (Sweden)

    Obidjon Kh. Abdullaev

    2016-06-01

    Full Text Available In this work, we study the existence and uniqueness of solutions to non-local boundary value problems with integral gluing condition. Mixed type equations (parabolic-hyperbolic involving the Caputo fractional derivative have loaded parts in Riemann-Liouville integrals. Thus we use the method of integral energy to prove uniqueness, and the method of integral equations to prove existence.

  1. Once an Outsider, Always an Outsider? The Accessibility of the Dutch Rural Housing Market among Locals and Non-Locals

    Science.gov (United States)

    de Groot, Carola; Daalhuizen, Femke B. C.; van Dam, Frank; Mulder, Clara H.

    2012-01-01

    One of the most pressing questions in the rural gentrification literature is whether rural residents face difficulties in finding a home within their locality due to the influx of more wealthy newcomers. In this paper, we investigate the extent to which intended local movers and intended non-local movers have realised their rural residential…

  2. Aspects of Quantum Non-Locality I: Superluminal Signalling, Action-at-a-Distance, Non-Separability and Holism

    Science.gov (United States)

    Berkovitz, Joseph

    In this paper and its sequel, I consider the significance of Jarrett's and Shimony's analyses of the so-called factorisability (Bell-locality) condition for clarifying the nature of quantum non-locality. In this paper, I focus on four types of non-locality: superluminal signalling, action-at-a-distance, non-separability and holism. In the second paper, I consider a fifth type of non-locality: superluminal causation according to 'logically weak' concepts of causation, where causal dependence requires neither action nor signalling. In this connection, I pay special attention to the difficulties that superluminal causation raises in relativistic space-time. I conclude by evaluating the relevance of Jarrett's and Shimony's analyses for clarifying the question of the compatibility of quantum non-locality with relativity theory. My main conclusions are, first: these analyses are significant for clarifying the questions of superluminal signalling in quantum phenomena and for the compatibility of these phenomena with relativity. But, second, by contrast: these analyses are not very significant for the study of action-at-a distance, superluminal causation, non-separability and holism in quantum phenomena.

  3. Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols.

    Science.gov (United States)

    Chan, Bun; Radom, Leo

    2016-08-09

    In the present study, we have obtained geometries and frequency scale factors for a number of double-hybrid density functional theory (DH-DFT) procedures. We have evaluated their performance for obtaining thermochemical quantities [zero-point vibrational energies (ZPVE) and thermal corrections for 298 K enthalpies (ΔH298) and 298 K entropies (S298)] to be used within high-level composite protocols (using the W2X procedure as a probe). We find that, in comparison with the previously prescribed protocol for optimization and frequency calculations (B3-LYP/cc-pVTZ+d), the use of contemporary DH-DFT methods such as DuT-D3 and DSD-type procedures leads to a slight overall improved performance compared with B3-LYP. A major strength of this approach, however, lies in the better robustness of the DH-DFT methods in that the largest deviations are notably smaller than those for B3-LYP. In general, the specific choices of the DH-DFT procedure and the associated basis set do not drastically change the performance. Nonetheless, we find that the DSD-PBE-P86/aug'-cc-pVTZ+d combination has a very slight edge over the others that we have examined, and we recommend its general use for geometry optimization and vibrational frequency calculations, in particular within high-level composite methods such as the higher-level members of the WnX series of protocols. The scale factors determined for DSD-PBE-P86/aug'-cc-pVTZ+d are 0.9830 (ZPVE), 0.9876 (ΔH298), and 0.9923 (S298).

  4. Exploring the renormalization of quantum discord and Bell non-locality in the one-dimensional transverse Ising model

    Science.gov (United States)

    Liu, Cheng-cheng; Shi, Jia-dong; Ding, Zhi-yong; Ye, Liu

    2016-08-01

    In this paper, the effect of external magnet field g on the relationship among the quantum discord, Bell non-locality and quantum phase transition by employing quantum renormalization-group (QRG) method in the one-dimensional transverse Ising model is investigated. In our model, external magnet field g can influence the phase diagrams. The results have shown that both the two quantum correlation measures can develop two saturated values, which are associated with two distinct phases: long-ranged ordered Ising phase and the paramagnetic phase with the number of QRG iterations increasing. Additionally, quantum non-locality always existent in the long-ranged ordered Ising phase no matter whatever the value of g is and what times QRG steps are carried out and we conclude that the quantum non-locality always exists not only suitable for the two sites of block, but for nearest-neighbor blocks in the long-ranged ordered Ising phase. However, the block-block correlation in the paramagnetic phase is not strong enough to violate the Bell-CHSH inequality as the size of system becomes large. Furthermore, when the system violates the CHSH inequality, i.e., satisfies quantum non-locality, it needs to be entangled. On the other way, if the system obeys the CHSH inequality, it may be entangled or not. To gain further insight, the non-analytic and scaling behavior of QD and Bell non-locality have also been analyzed in detail and this phenomenon indicates that the behavior of the correlation can perfectly help one to observe the quantum critical properties of the model.

  5. Self-assembly formation of Bi-functional Co3O4/MnO2-CNTs hybrid catalysts for achieving both high energy/power density and cyclic ability of rechargeable zinc-air battery

    Science.gov (United States)

    Xu, Nengneng; Liu, Yuyu; Zhang, Xia; Li, Xuemei; Li, Aijun; Qiao, Jinli; Zhang, Jiujun

    2016-09-01

    α-MnO2 nanotubes-supported Co3O4 (Co3O4/MnO2) and its carbon nanotubes (CNTs)-hybrids (Co3O4/MnO2-CNTs) have been successfully developed through a facile two-pot precipitation reaction and hydrothermal process, which exhibit the superior bi-functional catalytic activity for both ORR and OER. The high performance is believed to be induced by the hybrid effect among MnO2 nanotubes, hollow Co3O4 and CNTs, which can produce a synergetic enhancement. When integrated into the practical primary and electrochemically rechargeable Zn-air batteries, such a hybrid catalyst can give a discharge peak power density as high as 450 mW cm‑2. At 1.0 V of cell voltage, a current density of 324 mA cm‑2 is achieved. This performance is superior to all reported non-precious metal catalysts in literature for zinc-air batteries and significantly outperforms the state-of-the-art platinum-based catalyst. Particularly, the rechargeable Zn-air battery can be fabricated into all-solid-state one through a simple solid-state approach, which exhibits an excellent peak power density of 62 mW cm‑2, and the charge and discharge potentials remain virtually unchanged during the overall cycles, which is comparable to the one with liquid electrolyte.

  6. Density functional theory study of the conformation and optical properties of hybrid Au(n)-dithienylethene systems (n = 3, 19, 25).

    Science.gov (United States)

    Fihey, Arnaud; Kloss, Benedikt; Perrier, Aurélie; Maurel, François

    2014-07-01

    We present a theoretical study of Aun-dithienylethene hybrid systems (n = 3, 19, 25), where the organic molecule is covalently linked to a nanometer-scaled gold nanoparticle (NP). We aim at gaining insights on the optical properties of such photochromic devices and proposing a size-limited gold aggregate model able to recover the optical properties of the experimental system. We thus present a DFT-based calculation scheme to model the ground-state (conformation, energetic parameters) and excited-state properties (UV-visible absorption spectra) of this type of hybrid systems. Within this framework, the structural parameters (adsorption site, orientation, and internal structure of the photochrome) are found to be slightly dependent on the size/shape of the gold aggregate. The influence of the gold fragment on the optical properties of the resulting hybrid system is then discussed with the help of TD-DFT combined with an analysis of the virtual orbitals involved in the photochromic transitions. We show that, for the open hybrid isomer, the number of gold atoms is the key parameter to recover the photoactive properties that are experimentally observed. On the contrary, for hybrid closed systems, the three-dimensional structure of the metallic aggregate is of high impact. We thus conclude that Au25 corresponds to the most appropriate fragment to model nanometer-sized NP-DTE hybrid device.

  7. Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain.

    Science.gov (United States)

    Fekete, Attila; Komáromi, István

    2016-12-07

    A proteolytic reaction of papain with a simple peptide model substrate N-methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible reaction mechanism with the aid of potential energy surface scans and second geometrical derivatives calculated at the stationary points, and (ii) we investigated the applicability of the dispersion corrected density functional methods in comparison with the popular hybrid generalized gradient approximations (GGA) method (B3LYP) without such a correction in the QM/MM calculations for this particular problem. In the resting state of papain the ion pair and neutral forms of the Cys-His catalytic dyad have approximately the same energy and they are separated by only a small barrier. Zero point vibrational energy correction shifted this equilibrium slightly to the neutral form. On the other hand, the electrostatic solvation free energy corrections, calculated using the Poisson-Boltzmann method for the structures sampled from molecular dynamics simulation trajectories, resulted in a more stable ion-pair form. All methods we applied predicted at least a two elementary step acylation process via a zwitterionic tetrahedral intermediate. Using dispersion corrected DFT methods the thioester S-C bond formation and the proton transfer from histidine occur in the same elementary step, although not synchronously. The proton transfer lags behind (or at least does not precede) the S-C bond formation. The predicted transition state corresponds mainly to the S-C bond formation while the proton is still on the histidine Nδ atom. In contrast, the B3LYP method using larger basis sets predicts a transition state in which the S-C bond is almost fully formed and the transition state can be mainly featured by the Nδ(histidine) to N(amid) proton transfer. Considerably lower activation energy was predicted (especially by the B3LYP method) for the next amide bond breaking elementary step of acyl-enzyme formation. Deacylation appeared to

  8. EFFECT OF EXCITATION-AUTOIONIZATION IN NON-LOCAL THERMODYNAMIC EQUILIBRIUM PLASMAS

    Institute of Scientific and Technical Information of China (English)

    Wu Ze-qing; Zhang Ben-ai; Qiu Yu-bo

    2000-01-01

    Based on the detailed configuration accounting model, the authros havedeveloped a method to calculate the rate of excitation-autoionization(EA) in the average atom model and used it in the rate equations. Thenumerical results show that EA effect is signifficant in hightemperature low density plasma and can cause an additional ionization upto 15% of an ionization stage.

  9. Derivation of a non-local interfacial Hamiltonian for short-ranged wetting: I. Double-parabola approximation.

    Science.gov (United States)

    Parry, A O; Rascón, C; Bernardino, N R; Romero-Enrique, J M

    2006-07-19

    We derive a non-local effective interfacial Hamiltonian model for short-ranged wetting phenomena using a Green's function method. The Hamiltonian is characterized by a binding potential functional and is accurate to exponentially small order in the radii of curvature of the interface and the bounding wall. The functional has an elegant diagrammatic representation in terms of planar graphs which represent different classes of tube-like fluctuations connecting the interface and wall. For the particular cases of planar, spherical and cylindrical interfacial (and wall) configurations, the binding potential functional can be evaluated exactly. More generally, the non-local functional naturally explains the origin of the effective position-dependent stiffness coefficient in the small-gradient limit.

  10. UV completion of the Starobinsky model, tensor-to-scalar ratio, and constraints on non-locality

    CERN Document Server

    Edholm, James

    2016-01-01

    In this paper, we build upon the successes of the ultraviolet (UV) completion of the Starobinsky model of inflation. This involves an extension of the Einstein-Hilbert term by an infinite covariant derivative theory of gravity, which is quadratic in curvature. It has been shown that such a theory can potentially resolve the cosmological singularity for a flat, homogeneous and isotropic geometry, and now it can also provide a successful cosmological inflation model, which in the infrared matches all the predictions of the Starobinsky model of inflation. The aim of this note is to show that the tensor-to-scalar ratio is modified by the scale of non-locality, and in general a wider range of tensor-to-scalar ratios can be obtained in this class of model, which can put a lower bound on the scale of non-locality for the first time as large as the O$(10^{14})$ GeV.

  11. Derivation of a non-local interfacial Hamiltonian for short-ranged wetting: II. General diagrammatic structure

    Science.gov (United States)

    Parry, A. O.; Rascón, C.; Bernardino, N. R.; Romero-Enrique, J. M.

    2007-10-01

    In our first paper, we showed how a non-local effective Hamiltonian for short-ranged wetting may be derived from an underlying Landau-Ginzburg-Wilson model. Here, we combine the Green's function method with standard perturbation theory to determine the general diagrammatic form of the binding potential functional beyond the double-parabola approximation for the Landau-Ginzburg-Wilson bulk potential. The main influence of cubic and quartic interactions is simply to alter the coefficients of the double parabola-like zigzag diagrams and also to introduce curvature and tube-interaction corrections (also represented diagrammatically), which are of minor importance. Non-locality generates effective long-ranged many-body interfacial interactions due to the reflection of tube-like fluctuations from the wall. Alternative wall boundary conditions (with a surface field and enhancement) and the diagrammatic description of tricritical wetting are also discussed.

  12. Derivation of a non-local interfacial Hamiltonian for short-ranged wetting: II. General diagrammatic structure

    Energy Technology Data Exchange (ETDEWEB)

    Parry, A O [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Rascon, C [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, 28911 Leganes (Madrid) (Spain); Bernardino, N R [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Romero-Enrique, J M [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Sevilla, Apartado de Correos 1065, 41080 Seville (Spain)

    2007-10-17

    In our first paper, we showed how a non-local effective Hamiltonian for short-ranged wetting may be derived from an underlying Landau-Ginzburg-Wilson model. Here, we combine the Green's function method with standard perturbation theory to determine the general diagrammatic form of the binding potential functional beyond the double-parabola approximation for the Landau-Ginzburg-Wilson bulk potential. The main influence of cubic and quartic interactions is simply to alter the coefficients of the double parabola-like zigzag diagrams and also to introduce curvature and tube-interaction corrections (also represented diagrammatically), which are of minor importance. Non-locality generates effective long-ranged many-body interfacial interactions due to the reflection of tube-like fluctuations from the wall. Alternative wall boundary conditions (with a surface field and enhancement) and the diagrammatic description of tricritical wetting are also discussed.

  13. Derivation of a non-local interfacial Hamiltonian for short-ranged wetting: I. Double-parabola approximation

    Energy Technology Data Exchange (ETDEWEB)

    Parry, A O [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Rascon, C [Grupo Interdisciplinar de Sistemas Complejos (GISC), Departamento de Matematicas, Universidad Carlos III de Madrid, 28911 Leganes, Madrid (Spain); Bernardino, N R [Department of Mathematics, Imperial College London, London SW7 2BZ (United Kingdom); Romero-Enrique, J M [Departamento de Fisica Atomica, Molecular y Nuclear, Universidad de Sevilla, Apartado de Correos 1065, 41080 Seville (Spain)

    2006-07-19

    We derive a non-local effective interfacial Hamiltonian model for short-ranged wetting phenomena using a Green's function method. The Hamiltonian is characterized by a binding potential functional and is accurate to exponentially small order in the radii of curvature of the interface and the bounding wall. The functional has an elegant diagrammatic representation in terms of planar graphs which represent different classes of tube-like fluctuations connecting the interface and wall. For the particular cases of planar, spherical and cylindrical interfacial (and wall) configurations, the binding potential functional can be evaluated exactly. More generally, the non-local functional naturally explains the origin of the effective position-dependent stiffness coefficient in the small-gradient limit.

  14. TRAVELING WAVES IN A BIOLOGICAL REACTION-DIFFUSION MODEL WITH STRONG GENERIC DELAY KERNEL AND NON-LOCAL EFFECT

    Institute of Scientific and Technical Information of China (English)

    2012-01-01

    In this paper,we consider the reaction diffusion equations with strong generic delay kernel and non-local effect,which models the microbial growth in a flow reactor.The existence of traveling waves is established for this model.More precisely,using the geometric singular perturbation theory,we show that traveling wave solutions exist provided that the delay is sufficiently small with the strong generic delay kernel.

  15. Direct implementation of a scalable non-local multi-qubit controlled phase gate via optical fibres and adiabatic passage

    Institute of Scientific and Technical Information of China (English)

    Tang Yao-Xiang; Lin Xiu-Min; Lin Gong-Wei; Chen Li-Bo; Huang Xiu-Hua

    2008-01-01

    This paper presents a direct implementation scheme of the non-local multi-qubit controlled phase gate by using optical fibres and adiabatic passage. The smaller operation number for implementing the multi-qubit controlled phase gate and needlessness for addressing individually save physical resource and lower the difficulties of experiment. Meanwhile, the scheme is immune from some decoherence effects such as the atomic spontaneous emission and fibre loss. In principle, it is scalable.

  16. Non-local continuity equations and binary Darboux transformation of noncommutative (anti) self-dual Yang-Mills equations

    Energy Technology Data Exchange (ETDEWEB)

    Saleem, U; Hassan, M; Siddiq, M [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, Lahore 54590 (Pakistan)

    2007-05-11

    We present an infinite number of non-local continuity equations of noncommutative (anti) self-dual Yang-Mills (nc-(A)SDYM) equations using the induction method of Brezin et al (1979 Phys. Lett. B 82 442) and relate it to the Lax pair and the parametric Baecklund transformation of the system. From the Lax pair, we derive a binary Darboux transformation to generate solutions of the nc-(A)SDYM equations.

  17. Solution of Two-dimensional Parabolic Equation Subject to Non-local Boundary Conditions Using Homotopy Perturbation Method

    Directory of Open Access Journals (Sweden)

    Puskar Raj SHARMA

    2012-01-01

    Full Text Available Aim of the paper is to investigate solution of twodimensional linear parabolic partial differential equation with non-local boundary conditions using Homotopy Perturbation Method (HPM. This method is not only reliable in obtaining solution of such problems in series form with high accuracy but it also guarantees considerable saving of the calculation volume and time as compared to other methods. The application of the method has been illustrated through an example

  18. Vibronic enhancement of excitation energy transport: Interplay between local and non-local exciton-phonon interactions

    Science.gov (United States)

    Lee, Myeong H.; Troisi, Alessandro

    2017-02-01

    It has been reported in recent years that vibronic resonance between vibrational energy of the intramolecular nuclear mode and excitation-energy difference is crucial to enhance excitation energy transport in light harvesting proteins. Here we investigate how vibronic enhancement induced by vibronic resonance is influenced by the details of local and non-local exciton-phonon interactions. We study a heterodimer model with parameters relevant to the light-harvesting proteins with the surrogate Hamiltonian quantum dynamics method in a vibronic basis. In addition, the impact of field-driven excitation on the efficiency of population transfer is compared with the instantaneous excitation, and the effect of multi-mode vibronic coupling is presented in comparison with the coupling to a single effective vibrational mode. We find that vibronic enhancement of site population transfer is strongly suppressed with the increase of non-local exciton-phonon interaction and increasing the number of strongly coupled high-frequency vibrational modes leads to a further decrease in vibronic enhancement. Our results indicate that vibronic enhancement is present but may be much smaller than previously thought and therefore care needs to be taken when interpreting its role in excitation energy transport. Our results also suggest that non-local exciton-phonon coupling, which is related to the fluctuation of the excitonic coupling, may be as important as local exciton-phonon coupling and should be included in any quantum dynamics model.

  19. Stabilizing inverse problems by internal data. II: non-local internal data and generic linearized uniqueness

    KAUST Repository

    Kuchment, Peter

    2015-05-10

    © 2015, Springer Basel. In the previous paper (Kuchment and Steinhauer in Inverse Probl 28(8):084007, 2012), the authors introduced a simple procedure that allows one to detect whether and explain why internal information arising in several novel coupled physics (hybrid) imaging modalities could turn extremely unstable techniques, such as optical tomography or electrical impedance tomography, into stable, good-resolution procedures. It was shown that in all cases of interest, the Fréchet derivative of the forward mapping is a pseudo-differential operator with an explicitly computable principal symbol. If one can set up the imaging procedure in such a way that the symbol is elliptic, this would indicate that the problem was stabilized. In the cases when the symbol is not elliptic, the technique suggests how to change the procedure (e.g., by adding extra measurements) to achieve ellipticity. In this article, we consider the situation arising in acousto-optical tomography (also called ultrasound modulated optical tomography), where the internal data available involves the Green’s function, and thus depends globally on the unknown parameter(s) of the equation and its solution. It is shown that the technique of (Kuchment and Steinhauer in Inverse Probl 28(8):084007, 2012) can be successfully adopted to this situation as well. A significant part of the article is devoted to results on generic uniqueness for the linearized problem in a variety of situations, including those arising in acousto-electric and quantitative photoacoustic tomography.

  20. Study on H-mode access at low density with lower hybrid current drive and lithium-wall coatings on the EAST superconducting tokamak

    DEFF Research Database (Denmark)

    Xu, G.S.; Wan, B.N.; Li, J.G.

    2011-01-01

    The first high-confinement mode (H-mode) with type-III edge localized modes at an H factor of HIPB98(y,2) ~ 1 has been obtained with about 1 MW lower hybrid wave power on the EAST superconducting tokamak. The first H-mode plasma appeared after wall conditioning by lithium (Li) evaporation before ...

  1. Rendimento de grãos de híbridos de milho em duas densidades de plantas com e sem a retirada dos perfilhos Grain yield of maize hybrids at two plant densities with and without tillers removal

    Directory of Open Access Journals (Sweden)

    Luís Sangoi

    2009-04-01

    Full Text Available O milho não possui um mecanismo efetivo de compensação de espaços vazios na lavoura. Desse modo, híbridos perfilhadores podem ser mais eficientes no aproveitamento dos recursos ambientais, principalmente sob baixas populações de plantas. Este trabalho foi conduzido com o objetivo de avaliar o desempenho agronômico de híbridos de milho cultivados em duas densidades de plantas, com e sem a presença de perfilhos. O ensaio foi implantado em Lages, Santa Catarina, nos anos agrícolas de 2005/2006 e 2006/2007. Foram avaliados três híbridos: AS1560, PENTA e P30F53. Cada híbrido foi cultivado nas densidades de 4,0 e 7,0pl m-2, mantendo-se os perfilhos produzidos até o final do ciclo ou removendo-os quando as plantas estavam com nove folhas expandidas. Foram determinados a percentagem de plantas perfilhadas em quatro estádios fenológicos da cultura, o rendimento de grãos e os componentes do rendimento. Os híbridos P30F53 e AS 1560 perfilharam mais que o PENTA na densidade de 4pl m-2. No primeiro ano do estudo, o destino dos perfilhos não interferiu sobre o rendimento de grãos. Em 2006/2007, a manutenção dos perfilhos propiciou maior rendimento de grãos que a sua remoção para todos os híbridos avaliados, na densidade de 4pl m-2. Os resultados obtidos no trabalho demonstraram que a remoção dos perfilhos não traz benefícios ao desempenho agronômico do milho e que a sua manutenção pode incrementar o rendimento de grãos quando a lavoura é conduzida com baixas densidades de plantas.Maize does not have an effective mechanism to compensate empty spaces in the field. Therefore, tillering hybrids may be more efficient to use environmental resources, especially under low plant populations. This reserach was carried out aiming to evaluate the agronomic performance of maize hybrids grown at two plant densities, with and without tiller's presence. The experiment was set in Lages, SC, Brazil, during the 2005/2006 and 2006/2007 growing

  2. Non-locality and the flux line lattice square to hexagonal symmetry transition in the borocarbide superconductors

    DEFF Research Database (Denmark)

    Eskildsen, M.R.; Fisher, I.R.; Gammel, P.L.

    2000-01-01

    Using small angle neutron scattering we have studied the square to hexagonal flux line lattice symmetry transition in different members of the borocarbide superconductors. The studies were performed using samples of ErNi2B2C, Lu(Ni1-xCox)(2)B2C with cobalt doping levels x = 1.5-9% and Y0.64Lu0.36...... that the transition onset follows a model by V. Kogan et nl., which includes non-local corrections to the London model due to the Fermi surface anisotropy of the borocarbides. (C) 2000 Elsevier Science B.V. All rights reserved....

  3. Non local Lotka-Volterra system with cross-diffusion in an heterogeneous medium.

    Science.gov (United States)

    Fontbona, Joaquin; Méléard, Sylvie

    2015-03-01

    We introduce a stochastic individual model for the spatial behavior of an animal population of dispersive and competitive species, considering various kinds of biological effects, such as heterogeneity of environmental conditions, mutual attractive or repulsive interactions between individuals or competition between them for resources. As a consequence of the study of the large population limit, global existence of a nonnegative weak solution to a multidimensional parabolic strongly coupled model of competing species is proved. The main new feature of the corresponding integro-differential equation is the nonlocal nonlinearity appearing in the diffusion terms, which may depend on the spatial densities of all population types. Moreover, the diffusion matrix is generally not strictly positive definite and the cross-diffusion effect allows for influences growing linearly with the subpopulations' sizes. We prove uniqueness of the finite measure-valued solution and give conditions under which the solution takes values in a functional space. We then make the competition kernels converge to a Dirac measure and obtain the existence of a solution to a locally competitive version of the previous equation. The techniques are essentially based on the underlying stochastic flow related to the dispersive part of the dynamics, and the use of suitable dual distances in the space of finite measures.

  4. 云南杂交油菜适宜种植密度及化肥用法用量研究%Study on Fitting Growth Density and Fertilizer Application of Hybrid Rape Combinations in Yunnan

    Institute of Scientific and Technical Information of China (English)

    符明联; 李根泽; 原小燕; 汪铭; 凌青; 杨进成; 贺斌; 彭识; 文和明; 杨和团

    2011-01-01

    为配合杂交油菜品种的推广应用,集成云南杂交油菜配套栽培技术,组织了云南省5个不同生态产区,开展杂交油菜种植密度、施肥量以及施肥方法对产量的影响研究.结果表明,不同生态地区、种植密度及磷肥用量3个因素极显著影响小区产量,同时各地区油菜产量与种植密度、氮肥用量之间存在交互作用.在一定范围内增加种植密度和磷肥用量有助于提高小区产量,但是过大的种植密度和磷肥用量有降低小区产量的趋势.通过极差和方差分析得出各地区的最优处理组合.%To promote the extension and application of hybrid rape and eatablish the corresponding cultivation techniques of Yunnan hybrid rape , the effects of different plant densities and quantity and application of fertilization on rape yield were etudied in five different ecotopes in Yunnan. The results showed that the plot yielda were significantly affected by the difFerent ecotopes, plant densities and P fertilization quantity while the intenction existed among the different ecotopes , plant densities and N fertilization quantity. Increasing plant denaity and P femlization quantity in certain extent contributed to increasing yield. But excessive plant densities and P fertilization could cause yield reduction.

  5. Dispersion Relation Tool for generalized lower-hybrid mode with, density gradient, equilibrium ExB drift, collisions and finite electron Larmor radius

    CERN Document Server

    Romadanov, Ivan; Frias, Winston; Chapurin, Oleksandr; Koshkarov, Oleksandr

    2016-01-01

    MATLAB solver has been developed for studies of local instabilities in partially magnetized plasmas typical for ExB discharge plasmas. Examples for the Simon-Hoh, lower-hybrid and ion-sound instabilities in Penning discharge. The detailed behavior of the local dispersion relation can be investigated, plotted and saved with this solver. It allows to include various effects, change plasma parameters and obtain eigen-frequencies as a function of the wavenumbers in x or y directions.

  6. Effects of different irrigation methods and plant densities on silage quality parameters of PR 31Y43 hybrid corn cultivar (Zea mays L. var. indentata [Sturtev.] L.H. Bailey

    Directory of Open Access Journals (Sweden)

    Muhammet Karasahin

    2014-03-01

    Full Text Available The yield and quality of corn silage is related to genotype as well as factors such as climate, soil conditions, altitude, planting time, plant density, irrigation, and harvesting time. This study was conducted to determine the effects of different irrigation methods (drip, subsoil drip, and subsoil capillary and different plant densities (102 040, 119 040, and 142 850 plant ha-1 on silage quality parameters of PR 31Y43 hybrid corn (Zea mays L. var. indentata [Sturtev.] L.H. Bailey in 2011 and 2012 under ecological conditions in Eskipazar-Karabuk, Turkey. Plant densities were significantly different on fresh ear ratio and plant crude protein (CP yield in both years under study. The highest fresh ear ratio values were obtained with 102 040 and 119 040 plant ha-1 densities and the highest plant CP yield with 142 850 plant ha-1. While the irrigation method x plant density interactions were significant for silage CP ratio in the first year, they were significant on fresh ear ratio in the second year. The highest fresh ear ratio values were obtained from subsoil capillary x 119 040 plant ha-1 and drip x 119 040 plant ha-1 interactions; the highest plant and silage CP ratio values were obtained from subsoil capillary x 142 850 plant ha-1 and subsoil drip x 102 040 plant ha-1 interactions. As a result of the research, high Flieg scores were obtained from each irrigation method and plant density. When plant CP yield is taken into consideration, the 142 850 plant ha-1 density is more important.

  7. Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

    Science.gov (United States)

    Kesharwani, Manoj K; Brauer, Brina; Martin, Jan M L

    2015-03-05

    We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate.

  8. The Robin Hood method A novel numerical method for electrostatic problems based on a non-local charge transfer

    Science.gov (United States)

    Lazić, Predrag; Štefančić, Hrvoje; Abraham, Hrvoje

    2006-03-01

    We introduce a novel numerical method, named the Robin Hood method, of solving electrostatic problems. The approach of the method is closest to the boundary element methods, although significant conceptual differences exist with respect to this class of methods. The method achieves equipotentiality of conducting surfaces by iterative non-local charge transfer. For each of the conducting surfaces, non-local charge transfers are performed between surface elements, which differ the most from the targeted equipotentiality of the surface. The method is tested against analytical solutions and its wide range of application is demonstrated. The method has appealing technical characteristics. For the problem with N surface elements, the computational complexity of the method essentially scales with Nα, where α < 2, the required computer memory scales with N, while the error of the potential decreases exponentially with the number of iterations for many orders of magnitude of the error, without the presence of the Critical Slowing Down. The Robin Hood method could prove useful in other classical or even quantum problems. Some future development ideas for possible applications outside electrostatics are addressed.

  9. Instantaneous equations for multiphase flow in porous media without length-scale restrictions using a non-local averaging volume

    Energy Technology Data Exchange (ETDEWEB)

    Espinosa-Paredes, Gilberto, E-mail: gepe@xanum.uam.m [Area de Ingenieria en Recursos Energeticos, Universidad Autonoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Col. Vicentina, Apartado Postal 55-535, Mexico D.F. 09340 (Mexico)

    2010-05-15

    The aim of this paper is to propose a framework to obtain a new formulation for multiphase flow conservation equations without length-scale restrictions, based on the non-local form of the averaged volume conservation equations. The simplification of the local averaging volume of the conservation equations to obtain practical equations is subject to the following length-scale restrictions: d << l << L, where d is the characteristic length of the dispersed phases, l is the characteristic length of the averaging volume, and L is the characteristic length of the physical system. If the foregoing inequality does not hold, or if the scale of the problem of interest is of the order of l, the averaging technique and therefore, the macroscopic theories of multiphase flow should be modified in order to include appropriate considerations and terms in the corresponding equations. In these cases the local form of the averaged volume conservation equations are not appropriate to describe the multiphase system. As an example of the conservation equations without length-scale restrictions, the natural circulation boiling water reactor was consider to study the non-local effects on the thermal-hydraulic core performance during steady-state and transient behaviors, and the results were compared with the classic local averaging volume conservation equations.

  10. Resposta de híbridos de milho irrigado à densidade de plantas em três épocas de semeadura Response of irrigated corn hybrids to plant density in three sowing dates

    Directory of Open Access Journals (Sweden)

    Paulo Regis Ferreira da Silva

    1999-04-01

    Full Text Available A determinação da densidade ótima de semeadura do milho, além de ser influenciada pelas características dos híbridos, pelo nível de fertilidade do solo e pela disponibilidade hídrica, pode também variar de acordo com a época da semeadura, uma vez que ela afeta o crescimento e desenvolvimento da planta. Com o objetivo de determinar a densidade ótima de planta em híbridos de milho com elevado potencial de rendimento de grãos, em três épocas de semeadura, com relação a rendimento de grãos, componentes do rendimento e outras características agronômicas, foram feitos quatro experimentos na região fisiográfica da Depressão Central do Rio Grande do Sul, município de Eldorado do Sul, com suplementação hídrica por aspersão. Os tratamentos constaram de quatro híbridos (Pioneer 3063, Pioneer 3207, XL 212 e Cargill 901, quatro densidades de plantas (50, 70, 90 e 110.000 pl/ha e de três épocas de semeadura (agosto, outubro e dezembro. Não há resposta à densidade de plantas dos híbridos de milho testados nas épocas de semeadura de agosto e dezembro. O aumento na densidade de plantas somente foi vantajosa na semeadura de outubro, quando se obtiveram maiores rendimentos de grãos na densidade de 70.000 pl/ha, independentemente do híbrido avaliado, nas duas estações de crescimento.Plant density response of corn besides influenced by hybrids traits, soil fertility level and water availability, could also vary with sowing date, since it affects plant growth and development. With the objective of determining the most adequate plant density of corn hybrids with high potential grain yields, in three sowing dates, in relation to grain yields, yield components and other agronomic traits, four experiments were conducted in the state of Rio Grande do Sul, Brazil, with complementary irrigation. The treatments were composed by four hybrids (Pioneer 3063, Pioneer 3207, XL 212 and Cargill 901, four plant densities (50, 70, 90 and 110

  11. MOF-derived crumpled-sheet-assembled perforated carbon cuboids as highly effective cathode active materials for ultra-high energy density Li-ion hybrid electrochemical capacitors (Li-HECs)

    Science.gov (United States)

    Banerjee, Abhik; Upadhyay, Kush Kumar; Puthusseri, Dhanya; Aravindan, Vanchiappan; Madhavi, Srinivasan; Ogale, Satishchandra

    2014-03-01

    Lithium ion hybrid capacitors (Li-HECs) have attracted significant attention for use in next generation advanced energy storage technologies to satisfy the demand of both high power density as well as energy density. Herein we demonstrate the use of very high surface area 3D carbon cuboids synthesized from a metal-organic framework (MOF) as a cathode material with Li4Ti5O12 as the anode for high performance Li-HECs. The energy density of the cell is ~65 W h kg-1 which is significantly higher than that achievable with commercially available activated carbon (~36 W h kg-1) and a symmetric supercapacitor based on the same MOF-derived carbon (MOF-DC ~20 W h kg-1). The MOF-DC/Li4Ti5O12 Li-HEC assembly also shows good cyclic performance with ~82% of the initial value (~25 W h kg-1) retained after 10 000 galvanostatic cycles under high rate cyclic conditions. This result clearly indicates that MOF-DC is a very promising candidate for future P-HEVs in a Li-HEC configuration.Lithium ion hybrid capacitors (Li-HECs) have attracted significant attention for use in next generation advanced energy storage technologies to satisfy the demand of both high power density as well as energy density. Herein we demonstrate the use of very high surface area 3D carbon cuboids synthesized from a metal-organic framework (MOF) as a cathode material with Li4Ti5O12 as the anode for high performance Li-HECs. The energy density of the cell is ~65 W h kg-1 which is significantly higher than that achievable with commercially available activated carbon (~36 W h kg-1) and a symmetric supercapacitor based on the same MOF-derived carbon (MOF-DC ~20 W h kg-1). The MOF-DC/Li4Ti5O12 Li-HEC assembly also shows good cyclic performance with ~82% of the initial value (~25 W h kg-1) retained after 10 000 galvanostatic cycles under high rate cyclic conditions. This result clearly indicates that MOF-DC is a very promising candidate for future P-HEVs in a Li-HEC configuration. Electronic supplementary information

  12. A self-interaction-free local hybrid functional: Accurate binding energies vis-\\`a-vis accurate ionization potentials from Kohn-Sham eigenvalues

    CERN Document Server

    Schmidt, Tobias; Makmal, Adi; Kronik, Leeor; Kümmel, Stephan

    2014-01-01

    We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potent...

  13. Oracle inequalities and minimax rates for non-local means and related adaptive kernel-based methods

    CERN Document Server

    Arias-Castro, Ery; Willett, Rebecca

    2011-01-01

    This paper describes a novel theoretical characterization of the performance of non-local means (NLM) for noise removal. NLM has proven effective in a variety of empirical studies, but little is understood fundamentally about how it performs relative to classical methods based on wavelets or how various parameters (e.g., patch size) should be chosen. For cartoon images and images which may contain thin features and regular textures, the error decay rates of NLM are derived and compared with those of linear filtering, oracle estimators, variable-bandwidth kernel methods, Yaroslavsky's filter and wavelet thresholding estimators. The trade-off between global and local search for matching patches is examined, and the bias reduction associated with the local polynomial regression version of NLM is analyzed. The theoretical results are validated via simulations for 2D images corrupted by additive white Gaussian noise.

  14. The initial value problem, scattering and inverse scattering, for Schroedinger equations with a potential and a non-local nonlinearity

    Energy Technology Data Exchange (ETDEWEB)

    Romero, MarIa de los Angeles Sandoval; Weder, Ricardo [Instituto de Investigaciones en Matematicas Aplicadas y en Sistemas, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-726, Mexico DF 01000 (Mexico)

    2006-09-15

    We consider nonlinear Schroedinger equations with a potential, and non-local nonlinearities, that are models in mesoscopic physics, for example of a quantum capacitor, and that are also models of molecular structure. We study in detail the initial value problem for these equations, in particular, existence and uniqueness of local and global solutions, continuous dependence on the initial data and regularity. We allow for a large class of unbounded potentials. We have no restriction on the growth at infinity of the positive part of the potential. We also construct the scattering operator in the case of potentials that go to zero at infinity. Furthermore, we give a method for the unique reconstruction of the potential from the small amplitude limit of the scattering operator. In the case of the quantum capacitor, our method allows us to uniquely reconstruct all the physical parameters from the small amplitude limit of the scattering operator.

  15. Effects of non-local thermodynamic equilibrium conditions on numerical simulations of inertial confinement fusion plasmas

    Indian Academy of Sciences (India)

    N K Gupta; B K Godwal

    2002-07-01

    Effects of non-local thermodynamic equilibrium (non-LTE) condition on emission and hydrodynamics of typical inertial confinement fusion (ICF) plasmas are studied. The average degree of ionization at high temperatures is seen to be much lower compared to the values obtained from Thomas–Fermi scaling or Saha equation for high- element like gold. LTE and non-LTE predictions for emitted radiation from laser-driven gold foil are compared with the experimental results and it is seen that non-LTE simulations show a marked improvement over LTE results. The effects of one group and multigroup, LTE and non-LTE approximations of radiation transport on hydrodynamic parameters are studied for laser-driven aluminium and gold foils. It is further seen that non-LTE and multigroup effects play an important role in predicting conversion efficiency of laser light to X-rays

  16. A non-local Richards equation to model infiltration into highly heterogeneous media under macroscopic non-equilibrium pressure conditions

    Science.gov (United States)

    Neuweiler, I.; Dentz, M.; Erdal, D.

    2012-04-01

    Infiltration into dry strongly heterogeneous media, such as fractured rocks, can often not be modelled by a standard Richards equation with homogeneous parameters, as the averaged water content is not in equilibrium with the averaged pressure. Often, double continua approaches are used for such cases. We describe infiltration into strongly heterogeneous media by a Richards model for the mobile domain, that is characterized by a memory kernel that encodes the local mass transfer dynamics as well as the geometry of the immobile zone. This approach is based on the assumption that capillary flow can be approximated as diffusion. We demonstrate that this approximation is in many cases justified. Comparison of the model predictions to the results of numerical simulations of infiltration into vertically layered media shows that the non-local approach describes well non-equilibrium effects due to mass transfer between high and low conductivity zones.

  17. Finite Volume schemes on unstructured grids for non-local models: Application to the simulation of heat transport in plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Goudon, Thierry, E-mail: thierry.goudon@inria.fr [Team COFFEE, INRIA Sophia Antipolis Mediterranee (France); Labo. J.A. Dieudonne CNRS and Univ. Nice-Sophia Antipolis (UMR 7351), Parc Valrose, 06108 Nice cedex 02 (France); Parisot, Martin, E-mail: martin.parisot@gmail.com [Project-Team SIMPAF, INRIA Lille Nord Europe, Park Plazza, 40 avenue Halley, F-59650 Villeneuve d' Ascq cedex (France)

    2012-10-15

    In the so-called Spitzer-Haerm regime, equations of plasma physics reduce to a nonlinear parabolic equation for the electronic temperature. Coming back to the derivation of this limiting equation through hydrodynamic regime arguments, one is led to construct a hierarchy of models where the heat fluxes are defined through a non-local relation which can be reinterpreted as well by introducing coupled diffusion equations. We address the question of designing numerical methods to simulate these equations. The basic requirement for the scheme is to be asymptotically consistent with the Spitzer-Haerm regime. Furthermore, the constraints of physically realistic simulations make the use of unstructured meshes unavoidable. We develop a Finite Volume scheme, based on Vertex-Based discretization, which reaches these objectives. We discuss on numerical grounds the efficiency of the method, and the ability of the generalized models in capturing relevant phenomena missed by the asymptotic problem.

  18. Does Model Development Ahead of Data Collection Have Merit? A Case for Advancing Non-Local Fluvial Transport Theories

    Science.gov (United States)

    Voller, V. R.; Falcini, F.; Foufoula-Georgiou, E.; Ganti, V.; Paola, C.; Hill, K. M.; Swenson, J. B.; Longjas, A.

    2013-12-01

    The purpose of this work is to suggest how experiments might be constructed to provide data to test recently proposed phenomenological non-local model of depositional transport; formulated on the basis of morphological arguments but with limited data. A sound methodology for developing models of geological systems is to first collect significant data and then carefully identify an appropriate model form and parameters. An alternative approach is to construct what might be referred to as a phenomenological model, where limited observation of the system is used to suggest an appropriate mathematical form that matches the critical nature of the physical system behavior. By their nature, phenomenological models are often developed within a fairly narrow range of observations. In this way, interesting findings can occur when the models are modified and exercised across wider physical domains, in particular in domains where there is an absence of hard data to corroborate or invalidate the model predictions. Although this approach might be frown on my some, it is important to recognize the stellar and proven track record of phenomenological models, which despite the original scarcity of data, often pave the way to new perspectives and important findings. The poster child example is the Higgs boson. In the early 60's manipulation of the quantum field equations revealed a critical inconsistency related to the masses of fundamental particles that could only be mathematically resolved by assuming that they operated within a field that would exert drag; this conjecture took almost fifty years and the vast experimental operation of the Large Hadron Collider to physically confirm. In this work we examine a current phenomenological model used to describe non-local transport in fluvial sediment domains. This model has its genesis in attempting to describe the shapes of hill slope profiles, while acknowledging the fact that two points of the landscape with the same local slope are

  19. Relative Performance of Non-Local Cultivars and Local, Wild Populations of Switchgrass (Panicum virgatum in Competition Experiments.

    Directory of Open Access Journals (Sweden)

    D J Palik

    Full Text Available The possibility of increased invasiveness in cultivated varieties of native perennial species is a question of interest in biofuel risk assessment. Competitive success is a key factor in the fitness and invasive potential of perennial plants, and thus the large-scale release of high-yielding biomass cultivars warrants empirical comparisons with local conspecifics in the presence of competitors. We evaluated the performance of non-local cultivars and local wild biotypes of the tallgrass species Panicum virgatum L. (switchgrass in competition experiments during two growing seasons in Ohio and Iowa. At each location, we measured growth and reproductive traits (plant height, tiller number, flowering time, aboveground biomass, and seed production of four non-locally sourced cultivars and two locally collected wild biotypes. Plants were grown in common garden experiments under three types of competition, referred to as none, moderate (with Schizachyrium scoparium, and high (with Bromus inermis. In both states, the two "lowland" cultivars grew taller, flowered later, and produced between 2x and 7.5x more biomass and between 3x and 34x more seeds per plant than local wild biotypes, while the other two cultivars were comparable to wild biotypes in these traits. Competition did not affect relative differences among biotypes, with the exception of shoot number, which was more similar among biotypes under high competition. Insights into functional differences between cultivars and wild biotypes are crucial for developing biomass crops while mitigating the potential for invasiveness. Here, two of the four cultivars generally performed better than wild biotypes, indicating that these biotypes may pose more of a risk in terms of their ability to establish vigorous feral populations in new regions outside of their area of origin. Our results support an ongoing assessment of switchgrass cultivars developed for large-scale planting for biofuels.

  20. Hybrid Bloch Brane

    CERN Document Server

    Bazeia, D; Losano, L

    2016-01-01

    This work reports on models described by two real scalar fields coupled with gravity in the five-dimensional spacetime, with a warped geometry involving one infinite extra dimension. Through a mechanism that smoothly changes a thick brane into a hybrid brane, one investigates the appearance of hybrid branes hosting internal structure, characterized by the splitting on the energy density and the volcano potential, induced by the parameter which controls interactions between the two scalar fields. In particular, we investigate distinct symmetric and asymmetric hybrid brane scenarios.