Science.gov

Sample records for all-electron correlation energies

  1. Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2015-12-01

    We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.

  2. Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik

    2014-11-01

    Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

  3. Potential energy curves of Li+2 from all-electron EA-EOM-CCSD calculations

    NASA Astrophysics Data System (ADS)

    Musiał, Monika; Medrek, Magdalena; Kucharski, Stanisław A.

    2015-10-01

    The electron attachment (EA) equation-of-motion coupled-cluster theory provides description of the states obtained by the attachment of an electron to the reference system. If the reference is assumed to be a doubly ionised cation, then the EA results relate to the singly ionised ion. In the current work, the above scheme is applied to the calculations of the potential energy curves (PECs) of the Li+2 cation adopting the doubly ionised Li2 +2 structure as the reference system. The advantage of such computational strategy relies on the fact that the closed-shell Li2 +2 reference dissociates into closed-shell fragments (Li2 +2 ⇒ Li+ + Li+), hence the RHF (restricted Hartree-Fock) function can be used as the reference in the whole range of interatomic distances. This scheme offers the first principle method without any model or effective potential parameters for the description of the bond-breaking processes. In this study, the PECs and selected spectroscopic constants for 18 electronic states of the Li+2 ion were computed and compared with experimental and other theoretical results. †In honour of Professor Sourav Pal on the occasion of an anniversary in his private and scientific life.

  4. All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size.

    PubMed

    Evarestov, R A; Losev, M V

    2009-12-01

    For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). PMID:19382176

  5. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

    NASA Astrophysics Data System (ADS)

    Knuth, Franz; Carbogno, Christian; Atalla, Viktor; Blum, Volker; Scheffler, Matthias

    2015-05-01

    We derive and implement the strain derivatives of the total energy of solids, i.e., the analytic stress tensor components, in an all-electron, numeric atom-centered orbital based density-functional formalism. We account for contributions that arise in the semi-local approximation (LDA/GGA) as well as in the generalized Kohn-Sham case, in which a fraction of exact exchange (hybrid functionals) is included. In this work, we discuss the details of the implementation including the numerical corrections for sparse integrations grids which allow to produce accurate results. We validate the implementation for a variety of test cases by comparing to strain derivatives performed via finite differences. Additionally, we include the detailed definition of the overlapping atom-centered integration formalism used in this work to obtain total energies and their derivatives.

  6. Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH

    NASA Astrophysics Data System (ADS)

    Witek, Henryk A.; Nakijima, Takahito; Hirao, Kimihiko

    2000-11-01

    We report relativistic all-electron multireference based perturbation calculations on the low-lying excited states of gold and silver hydrides. For AuH, we consider all molecular states dissociating to the Au(2S)+H(2S) and Au(2D)+H(2S) atomic limits, and for AgH, the states corresponding to the Ag(2S)+H(2S), Ag(2P)+H(2S), and Ag(2D)+H(2S) dissociation channels. Spin-free relativistic effects and the correlation effects are treated on the same footing through the relativistic scheme of eliminating small components (RESC). Spin-orbit effects are included perturbatively. The calculated potential energy curves for AgH are the first reported in the literature. The computed spectroscopic properties agree well with experimental findings; however, the assignment of states does not correspond to our calculations. Therefore, we give a reinterpretation of the experimentally observed C 1Π, a 3Π, B 1Σ+, b(3Δ1)1, D 1Π, c13Π1, and c0(3Π0) states. A labeling suggested by us is a1, C0+, b0-, c2, B3Π0+, d3Π1, e1, f1 and g1, respectively. The spin-orbit states corresponding to Ag(2D)+H(2S) have not well defined the Λ and S quantum numbers, and therefore, they probably correspond to Hund's coupling case c. For AuH, we present a comparison of the calculated potential energy curves and spectroscopic parameters with the previous configuration interaction study and the experiment.

  7. Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

    NASA Astrophysics Data System (ADS)

    Blum, Volker

    This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

  8. Algorithm for quantum-mechanical finite-nuclear-mass variational calculations of atoms with two p electrons using all-electron explicitly correlated Gaussian basis functions

    SciTech Connect

    Sharkey, Keeper L.; Pavanello, Michele; Bubin, Sergiy; Adamowicz, Ludwik

    2009-12-15

    A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with two p electrons or a single d electron have been derived and implemented. The Hamiltonian used in the approach was obtained by rigorously separating the center-of-mass motion and it explicitly depends on the finite mass of the nucleus. The approach was employed to perform test calculations on the isotopes of the carbon atom in their ground electronic states and to determine the finite-nuclear-mass corrections for these states.

  9. An algorithm for quantum mechanical finite-nuclear-mass variational calculations of atoms with L = 3 using all-electron explicitly correlated Gaussian basis functions.

    PubMed

    Sharkey, Keeper L; Kirnosov, Nikita; Adamowicz, Ludwik

    2013-03-14

    A new algorithm for quantum-mechanical nonrelativistic calculation of the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for atoms with an arbitrary number of s electrons and with three p electrons, or one p electron and one d electron, or one f electron is developed and implemented. In particular the implementation concerns atomic states with L = 3 and M = 0. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. The approach is employed to perform test calculations on the lowest (2)F state of the two main isotopes of the lithium atom, (7)Li and (6)Li. PMID:23514465

  10. Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method

    NASA Astrophysics Data System (ADS)

    Nabok, Dmitrii; Gulans, Andris; Draxl, Claudia

    2016-07-01

    The G W approach of many-body perturbation theory has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by different methods and codes become more and more apparent. For a test set of small- and wide-gap semiconductors, we demonstrate how to reach the numerically best electronic structure within the framework of the full-potential linearized augmented plane-wave (FLAPW) method. We first evaluate the impact of local orbitals in the Kohn-Sham eigenvalue spectrum of the underlying starting point. The role of the basis-set quality is then further analyzed when calculating the G0W0 quasiparticle energies. Our results, computed with the exciting code, are compared to those obtained using the projector-augmented plane-wave formalism, finding overall good agreement between both methods. We also provide data produced with a typical FLAPW basis set as a benchmark for other G0W0 implementations.

  11. An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions.

    PubMed

    Sharkey, Keeper L; Adamowicz, Ludwik

    2014-05-01

    An algorithm for quantum-mechanical nonrelativistic variational calculations of L = 0 and M = 0 states of atoms with an arbitrary number of s electrons and with three p electrons have been implemented and tested in the calculations of the ground (4)S state of the nitrogen atom. The spatial part of the wave function is expanded in terms of all-electrons explicitly correlated Gaussian functions with the appropriate pre-exponential Cartesian angular factors for states with the L = 0 and M = 0 symmetry. The algorithm includes formulas for calculating the Hamiltonian and overlap matrix elements, as well as formulas for calculating the analytic energy gradient determined with respect to the Gaussian exponential parameters. The gradient is used in the variational optimization of these parameters. The Hamiltonian used in the approach is obtained by rigorously separating the center-of-mass motion from the laboratory-frame all-particle Hamiltonian, and thus it explicitly depends on the finite mass of the nucleus. With that, the mass effect on the total ground-state energy is determined. PMID:24811630

  12. Energy calibration via correlation

    NASA Astrophysics Data System (ADS)

    Maier, Daniel; Limousin, Olivier

    2016-03-01

    The main task of an energy calibration is to find a relation between pulse-height values and the corresponding energies. Doing this for each pulse-height channel individually requires an elaborated input spectrum with an excellent counting statistics and a sophisticated data analysis. This work presents an easy to handle energy calibration process which can operate reliably on calibration measurements with low counting statistics. The method uses a parameter based model for the energy calibration and concludes on the optimal parameters of the model by finding the best correlation between the measured pulse-height spectrum and multiple synthetic pulse-height spectra which are constructed with different sets of calibration parameters. A CdTe-based semiconductor detector and the line emissions of an 241Am source were used to test the performance of the correlation method in terms of systematic calibration errors for different counting statistics. Up to energies of 60 keV systematic errors were measured to be less than ~ 0.1 keV. Energy calibration via correlation can be applied to any kind of calibration spectra and shows a robust behavior at low counting statistics. It enables a fast and accurate calibration that can be used to monitor the spectroscopic properties of a detector system in near realtime.

  13. Electron correlation energies in atoms

    NASA Astrophysics Data System (ADS)

    McCarthy, Shane Patrick

    This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.

  14. Energy Correlation of Prompt Fission Neutrons

    NASA Astrophysics Data System (ADS)

    Elter, Zs.; Pázsit, I.

    2016-03-01

    In all cases where neutron fluctuations in a branching process (such as in multiplicity measurements) are treated in an energy dependent description, the energy correlations of the branching itself (energy correlations of the fission neutrons) need to be known. To date, these are not known from experiments. Such correlations can be theoretically and numerically derived by modelling the details of the fission process. It was suggested earlier that the fact that the prompt neutrons are emitted from the moving fission targets, will influence their energy and angular distributions in the lab system, which possibly induces correlations. In this paper the influence of the neutron emission process from the moving targets on the energy correlations is investigated analytically and via numerical simulations. It is shown that the correlations are generated by the random energy and direction distributions of the fission fragments. Analytical formulas are derived for the two-point energy distributions, and quantitative results are obtained by Monte-Carlo simulations. The results lend insight into the character of the two-point distributions, and give quantitative estimates of the energy correlations, which are generally small.

  15. Angular correlations and high energy evolution

    SciTech Connect

    Kovner, Alex; Lublinsky, Michael

    2011-11-01

    We address the question of to what extent JIMWLK evolution is capable of taking into account angular correlations in a high energy hadronic wave function. Our conclusion is that angular (and indeed other) correlations in the wave function cannot be reliably calculated without taking into account Pomeron loops in the evolution. As an example we study numerically the energy evolution of angular correlations between dipole scattering amplitudes in the framework of the large N{sub c} approximation to JIMWLK evolution (the 'projectile dipole model'). Target correlations are introduced via averaging over an (isotropic) ensemble of anisotropic initial conditions. We find that correlations disappear very quickly with rapidity even inside the saturation radius. This is in accordance with our physical picture of JIMWLK evolution. The actual correlations inside the saturation radius in the target QCD wave function, on the other hand, should remain sizable at any rapidity.

  16. Probing QCD at high energy via correlations

    SciTech Connect

    Jalilian-Marian, Jamal

    2011-04-26

    A hadron or nucleus at high energy or small x{sub Bj} contains many gluons and may be described as a Color Glass Condensate. Angular and rapidity correlations of two particles produced in high energy hadron-hadron collisions is a sensitive probe of high gluon density regime of QCD. Evolution equations which describe rapidity dependence of these correlation functions are derived from a QCD effective action.

  17. Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations

    SciTech Connect

    Webster, R. Harrison, N. M.; Bernasconi, L.

    2015-06-07

    We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green’s function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional c{sub HF} and show that there exists one value of c{sub HF} (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

  18. Nondynamical correlation energy in model molecular systems

    NASA Astrophysics Data System (ADS)

    Chojnacki, Henryk

    The hypersurfaces for the deprotonation processes have been studied at the nonempirical level for H3O+, NH+4, PH+4, and H3S+ cations within their correlation consistent basis set. The potential energy curves were calculated and nondynamical correlation energies analyzed. We have found that the restricted Hartree-Fock wavefunction leads to the improper dissociation limit and, in the three latest cases requires multireference description. We conclude that these systems may be treated as a good models for interpretation of the proton transfer mechanism as well as for testing one-determinantal or multireference cases.

  19. Long-range correlation energy calculated from coupled atomic response functions

    SciTech Connect

    Ambrosetti, Alberto; Reilly, Anthony M.; Tkatchenko, Alexandre; DiStasio, Robert A.

    2014-05-14

    An accurate determination of the electron correlation energy is an essential prerequisite for describing the structure, stability, and function in a wide variety of systems. Therefore, the development of efficient approaches for the calculation of the correlation energy (and hence the dispersion energy as well) is essential and such methods can be coupled with many density-functional approximations, local methods for the electron correlation energy, and even interatomic force fields. In this work, we build upon the previously developed many-body dispersion (MBD) framework, which is intimately linked to the random-phase approximation for the correlation energy. We separate the correlation energy into short-range contributions that are modeled by semi-local functionals and long-range contributions that are calculated by mapping the complex all-electron problem onto a set of atomic response functions coupled in the dipole approximation. We propose an effective range-separation of the coupling between the atomic response functions that extends the already broad applicability of the MBD method to non-metallic materials with highly anisotropic responses, such as layered nanostructures. Application to a variety of high-quality benchmark datasets illustrates the accuracy and applicability of the improved MBD approach, which offers the prospect of first-principles modeling of large structurally complex systems with an accurate description of the long-range correlation energy.

  20. Electronic correlation contributions to structural energies

    NASA Astrophysics Data System (ADS)

    Haydock, Roger

    2015-03-01

    The recursion method is used to calculate electronic excitation spectra including electron-electron interactions within the Hubbard model. The effects of correlation on structural energies are then obtained from these spectra and applied to stacking faults. http://arxiv.org/abs/1405.2288 Supported by the Richmond F. Snyder Fund and Gifts.

  1. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions.

    PubMed

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH(+) ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations. PMID:24697449

  2. Accurate potential energy curve of the LiH+ molecule calculated with explicitly correlated Gaussian functions

    NASA Astrophysics Data System (ADS)

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-01

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH+ ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  3. Rapid Bacterial Detection via an All-Electronic CMOS Biosensor.

    PubMed

    Nikkhoo, Nasim; Cumby, Nichole; Gulak, P Glenn; Maxwell, Karen L

    2016-01-01

    The timely and accurate diagnosis of infectious diseases is one of the greatest challenges currently facing modern medicine. The development of innovative techniques for the rapid and accurate identification of bacterial pathogens in point-of-care facilities using low-cost, portable instruments is essential. We have developed a novel all-electronic biosensor that is able to identify bacteria in less than ten minutes. This technology exploits bacteriocins, protein toxins naturally produced by bacteria, as the selective biological detection element. The bacteriocins are integrated with an array of potassium-selective sensors in Complementary Metal Oxide Semiconductor technology to provide an inexpensive bacterial biosensor. An electronic platform connects the CMOS sensor to a computer for processing and real-time visualization. We have used this technology to successfully identify both Gram-positive and Gram-negative bacteria commonly found in human infections. PMID:27618185

  4. ERP Energy and Cognitive Activity Correlates

    NASA Astrophysics Data System (ADS)

    Schillaci, Michael Jay; Vendemia, Jennifer M. C.

    2014-03-01

    We propose a novel analysis approach for high-density event related scalp potential (ERP) data where the integrated channel-power is used to attain an energy density functional state for channel-clusters of neurophysiological significance. The method is applied to data recorded during a two-stimulus, directed lie paradigm and shows that deceptive responses emit between 8% and 10% less power. A time course analysis of these cognitive activity measures over posterior and anterior regions of the cortex suggests that neocortical interactions, reflecting the differing workload demands during executive and semantic processes, take about 50% longer for the case of deception. These results suggest that the proposed method may provide a useful tool for the analysis of ERP correlates of high-order cognitive functioning. We also report on a possible equivalence between the energy functional distribution and near-infrared signatures that have been measured with other modalities.

  5. Correlation Energy of A Model Problem

    NASA Astrophysics Data System (ADS)

    Campuzano, Mauricio; Fessatidis, Vassilios; Mancini, Jay D.; Bowen, Samuel P.

    2006-03-01

    The search for new analytic methods of calculating details of the energy spectrum of strongly interacting systems has long been the vocation of both theoretical chemists and physicists. In particular, the accurate calculation of both the ground-state and correlation energies are important in settling issues relating to the exact nature of the ground-state and low-lying excited states. Furthermore there exist a number of physically relevant systems that cannot be treated by perturbation theory or in which other approximation schemes yield completely erroneous results. Exact diagonalization studies are well known to suffer from size effects, while the neglection of correlations in fluctuations in mean-field theories, although calculationally tractable, leave much to be desired. Here we wish to apply a recently developed Generalized Moments Expansion (GMX) [1] to the problem of N coupled one dimensional harmonic oscillators given by the Hamiltonian: H=12∑j=1^N( -d^2dxj^2+2circ % xj^2) +g^2∑ij^Nxij. Comparisons are then made with other methods such as a Lanczos tridiagonalization scheme as well as a Canonical Sequence Method approach. 1] V. Fessatidis, J.D. Mancini, R. Murawski and S.P. Bowen, Phys. Lett. A.

  6. Label-free all-electronic biosensing in microfluidic systems

    NASA Astrophysics Data System (ADS)

    Stanton, Michael A.

    Label-free, all-electronic detection techniques offer great promise for advancements in medical and biological analysis. Electrical sensing can be used to measure both interfacial and bulk impedance changes in conducting solutions. Electronic sensors produced using standard microfabrication processes are easily integrated into microfluidic systems. Combined with the sensitivity of radiofrequency electrical measurements, this approach offers significant advantages over competing biological sensing methods. Scalable fabrication methods also provide a means of bypassing the prohibitive costs and infrastructure associated with current technologies. We describe the design, development and use of a radiofrequency reflectometer integrated into a microfluidic system towards the specific detection of biologically relevant materials. We developed a detection protocol based on impedimetric changes caused by the binding of antibody/antigen pairs to the sensing region. Here we report the surface chemistry that forms the necessary capture mechanism. Gold-thiol binding was utilized to create an ordered alkane monolayer on the sensor surface. Exposed functional groups target the N-terminus, affixing a protein to the monolayer. The general applicability of this method lends itself to a wide variety of proteins. To demonstrate specificity, commercially available mouse anti- Streptococcus Pneumoniae monoclonal antibody was used to target the full-length recombinant pneumococcal surface protein A, type 2 strain D39 expressed by Streptococcus Pneumoniae. We demonstrate the RF response of the sensor to both the presence of the surface decoration and bound SPn cells in a 1x phosphate buffered saline solution. The combined microfluidic sensor represents a powerful platform for the analysis and detection of cells and biomolecules.

  7. All-electron mixed basis G W calculations of TiO2 and ZnO crystals

    NASA Astrophysics Data System (ADS)

    Zhang, Ming; Ono, Shota; Nagatsuka, Naoki; Ohno, Kaoru

    2016-04-01

    In transition metal oxide systems, there exists a serious discrepancy between the theoretical quasiparticle energies and the experimental photoemission energies. To improve the accuracy of electronic structure calculations for these systems, we use the all-electron mixed basis GW method, in which single-particle wave functions are accurately described by the linear combinations of plane waves and atomic orbitals. We adopt the full ω integration to evaluate the correlation part of the self-energy and compare the results with those obtained by plasmon pole models. We present the quasiparticle energies and band gap of titanium dioxide (TiO2) and zinc oxide (ZnO) within the one-shot GW approximation. The results are in reasonable agreement with experimental data in the case of TiO2 but underestimated by about 0.6-1.4 eV from experimental data in the case of ZnO, although our results are comparable to previous one-shot GW calculations. We also explain a new approach to perform ω integration very efficiently and accurately.

  8. Prediction of (1)P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians.

    PubMed

    Bubin, Sergiy; Adamowicz, Ludwik

    2014-01-14

    Benchmark variational calculations are performed for the seven lowest 1s(2)2s np ((1)P), n = 2...8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of (9)Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12,500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s(2)2s np ((1)P) →1s(2)2s(2) ((1)S) transition is about 12 cm(-1). The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm(-1). PMID:24437871

  9. Constraining dark energy fluctuations with supernova correlations

    SciTech Connect

    Blomqvist, Michael; Enander, Jonas; Mörtsell, Edvard E-mail: enander@fysik.su.se

    2010-10-01

    We investigate constraints on dark energy fluctuations using type Ia supernovae. If dark energy is not in the form of a cosmological constant, that is if the equation of state w≠−1, we expect not only temporal, but also spatial variations in the energy density. Such fluctuations would cause local variations in the universal expansion rate and directional dependences in the redshift-distance relation. We present a scheme for relating a power spectrum of dark energy fluctuations to an angular covariance function of standard candle magnitude fluctuations. The predictions for a phenomenological model of dark energy fluctuations are compared to observational data in the form of the measured angular covariance of Hubble diagram magnitude residuals for type Ia supernovae in the Union2 compilation. The observational result is consistent with zero dark energy fluctuations. However, due to the limitations in statistics, current data still allow for quite general dark energy fluctuations as long as they are in the linear regime.

  10. Isoscaling: Geometry, correlations and symmetry energy

    SciTech Connect

    Dorso, C.O.

    2006-03-15

    This work uses a simple model to understand the properties of isoscaling. Using a generalized percolation model, it is first shown that isoscaling is a general property of fragmenting systems. In particular, it is found that the usual isoscaling property can be seen as a limit case of bond percolation in lattices in D dimensions, with N colors, with independent probabilities for each color, and for any regular topology. The effect of introducing correlations is also studied.

  11. Accurate potential energy curve of the LiH{sup +} molecule calculated with explicitly correlated Gaussian functions

    SciTech Connect

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  12. Energy Inputs Uncertainty: Total Amount, Distribution and Correlation Between Different Forms of Energy

    NASA Technical Reports Server (NTRS)

    Deng, Yue

    2014-01-01

    Describes solar energy inputs contributing to ionospheric and thermospheric weather processes, including total energy amounts, distributions and the correlation between particle precipitation and Poynting flux.

  13. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory.

    SciTech Connect

    Klopper, W.; Ruscic, B.; Tew, D. P.; Bischoff, F. A.; Wolfsegger, S.; Chemical Sciences and Engineering Division; Univ. Karlsruhe

    2008-11-17

    The atomization energies of the 105 molecules in the test set of Bakowies [D. Bakowies, J. Chem. Phys. 127 (2007) 084105] have been computed with an estimated standard deviation (from the values compiled in the Active Thermochemical Tables) of {+-}0.1 kJ/mol per valence electron in the molecule. Equilibrium geometries and harmonic vibrational frequencies were calculated at the all-electron CCSD(T)/cc-pCVTZ level, that is, at the level of coupled-cluster theory with singles, doubles and non-iterative triples in a correlation-consistent polarized core-valence triple-zeta basis. Single-point energy calculations were performed at the all-electron CCSD(T) level in a correlation-consistent polarized core-valence quadruple-zeta basis (cc-pCVQZ), and several corrections were added: (i) a correction for the basis-set truncation error, obtained from second-order perturbation theory using Slater-type geminals (MP2-F12 theory), (ii) a correction for the effect of anharmonicity on the zero-point vibrational energy, (iii) a relativistic correction, (iv) a correction for the difference between the full CCSDT model (coupled-cluster theory with singles, doubles and triples) and the CCSD(T) approximation, and (v) a correction for connected quadruple excitations obtained from CCSDT(Q) calculations. The correction for the basis-set truncation error was obtained from MP2-F12 calculations by scaling the MP2 basis-set truncation error by an empirically optimized 'interference factor' of f{sub int} = 0.78. The reference values from the Active Thermochemical Tables for 73 molecules in the test set, the equilibrium geometries, the harmonic vibrational frequencies, and all of the energy corrections represent valuable data for performance assessments of additivity schemes that will be developed in the future, in which the basis-set truncation error will be calculated at the level of coupled-cluster theory using Slater-type geminals (CC-F12 theory). Such a scheme will be free of empirical

  14. Energy loss of correlated ions in dense plasma

    NASA Astrophysics Data System (ADS)

    Ahmed, Baida Muhsen; Ahmed, Khalid A.; Ahmed, Riayhd Khalil

    2016-05-01

    The interaction between proton clusters and plasma gas is studied using the dielectric function by fried-conte formalism. The theoretical formula of the potential basis equation derived and the energy loss of incident proton (point-like, correlate and dicluster) with different parameters (velocity, distance, densities and temperatures) is calculated numerically. Two different equations were used to enhance the correlation stopping (ECS), it is clear that the present results are consistent with the dielectric calculation of energy loss at parameters ne = 1017cm-3 and T = (2 - 10) eV. The result showed a good correlation with the previous work.

  15. Effect of critical dimension variation on SAW correlator energy.

    SciTech Connect

    Skinner, Jack L.

    2005-04-01

    The effect of critical dimension (CD) variation and metallization ratio on the efficiency of energy conversion of a surface acoustic wave (SAW) correlator is examined. We find that a 10% variation in the width of finger electrodes predicts only a 1% decrease in the efficiency of energy conversion. Furthermore, our model predicts that a metallization ratio of 0.74 represents an optimum value for energy extraction from the SAW by the interdigitated transducer (IDT).

  16. Impact of correlated noise in an energy depot model

    NASA Astrophysics Data System (ADS)

    Zeng, Chunhua; Zeng, Jiakui; Liu, Feng; Wang, Hua

    2016-01-01

    Based on the depot model of the motion of active Brownian particles (ABPs), the impact of cross-correlated multiplicative and additive noises has been investigated. Using a nonlinear Langevin approach, we discuss a new mechanism for the transport of ABPs in which the energy originates from correlated noise. It is shown that the correlation between two types of noise breaks the symmetry of the potential to generate motion of the ABPs with a net velocity. The absolute maximum value of the mean velocity depends on correlated noise or multiplicative noise, whereas a monotonic decrease in the mean velocity occurs with additive noise. In the case of no correlation, the ABPs undergo pure diffusion with zero mean velocity, whereas in the case of perfect correlation, the ABPs undergo pure drift with zero diffusion. This shows that the energy stemming from correlated noise is primarily converted to kinetic energy of the intrawell motion and is eventually dissipated in drift motion. A physical explanation of the mechanisms for noise-driven transport of ABPs is derived from the effective potential of the Fokker-Planck equation.

  17. Impact of correlated noise in an energy depot model

    PubMed Central

    Zeng, Chunhua; Zeng, Jiakui; Liu, Feng; Wang, Hua

    2016-01-01

    Based on the depot model of the motion of active Brownian particles (ABPs), the impact of cross-correlated multiplicative and additive noises has been investigated. Using a nonlinear Langevin approach, we discuss a new mechanism for the transport of ABPs in which the energy originates from correlated noise. It is shown that the correlation between two types of noise breaks the symmetry of the potential to generate motion of the ABPs with a net velocity. The absolute maximum value of the mean velocity depends on correlated noise or multiplicative noise, whereas a monotonic decrease in the mean velocity occurs with additive noise. In the case of no correlation, the ABPs undergo pure diffusion with zero mean velocity, whereas in the case of perfect correlation, the ABPs undergo pure drift with zero diffusion. This shows that the energy stemming from correlated noise is primarily converted to kinetic energy of the intrawell motion and is eventually dissipated in drift motion. A physical explanation of the mechanisms for noise-driven transport of ABPs is derived from the effective potential of the Fokker-Planck equation. PMID:26786478

  18. Impact of correlated noise in an energy depot model.

    PubMed

    Zeng, Chunhua; Zeng, Jiakui; Liu, Feng; Wang, Hua

    2016-01-01

    Based on the depot model of the motion of active Brownian particles (ABPs), the impact of cross-correlated multiplicative and additive noises has been investigated. Using a nonlinear Langevin approach, we discuss a new mechanism for the transport of ABPs in which the energy originates from correlated noise. It is shown that the correlation between two types of noise breaks the symmetry of the potential to generate motion of the ABPs with a net velocity. The absolute maximum value of the mean velocity depends on correlated noise or multiplicative noise, whereas a monotonic decrease in the mean velocity occurs with additive noise. In the case of no correlation, the ABPs undergo pure diffusion with zero mean velocity, whereas in the case of perfect correlation, the ABPs undergo pure drift with zero diffusion. This shows that the energy stemming from correlated noise is primarily converted to kinetic energy of the intrawell motion and is eventually dissipated in drift motion. A physical explanation of the mechanisms for noise-driven transport of ABPs is derived from the effective potential of the Fokker-Planck equation. PMID:26786478

  19. Correlated energy transfer between two ultracold atomic species

    NASA Astrophysics Data System (ADS)

    Krönke, Sven; Knörzer, Johannes; Schmelcher, Peter

    2015-05-01

    We study a single atom as an open quantum system, which is initially prepared in a coherent state of low energy and oscillates in a one-dimensional harmonic trap through an interacting ensemble of NA bosons, held in a displaced trap [arXiv:1410.8676]. The non-equilibrium quantum dynamics of the total system is simulated by means of an ab-initio method, giving us access to all properties of the open system and its finite environment. In this talk, we focus on unraveling the interplay of energy exchange and correlations between the subsystems, which are coupled in such a spatio-temporally localized manner. We show that an inter-species interaction-induced level splitting accelerates the energy transfer between the atomic species for larger NA, which becomes less complete at the same time. System-environment correlations prove to be significant except for times when the excess energy distribution among the subsystems is highly imbalanced. These correlations result in incoherent energy transfer processes, which accelerate the early energy donation of the single atom. By analyzing correlations between intra-subsystem excitations, certain energy transfer channels are shown to be (dis-)favored depending on the instantaneous direction of transfer.

  20. Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

    NASA Astrophysics Data System (ADS)

    Willand, Alex; Kvashnin, Yaroslav O.; Genovese, Luigi; Vázquez-Mayagoitia, Álvaro; Deb, Arpan Krishna; Sadeghi, Ali; Deutsch, Thierry; Goedecker, Stefan

    2013-03-01

    By adding a nonlinear core correction to the well established dual space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew-Burke-Ernzerhof [J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996), 10.1103/PhysRevLett.77.3865] functional and demonstrate that they exhibit excellent accuracy. Our benchmarks for the G2-1 test set show average atomization energy errors of only half a kcal/mol. The pseudopotentials also remain highly reliable for high pressure phases of crystalline solids. When supplemented by empirical dispersion corrections [S. Grimme, J. Comput. Chem. 27, 1787 (2006), 10.1002/jcc.20495; S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010), 10.1063/1.3382344] the average error in the interaction energy between molecules is also about half a kcal/mol. The accuracy that can be obtained by these pseudopotentials in combination with a systematic basis set is well superior to the accuracy that can be obtained by commonly used medium size Gaussian basis sets in all-electron calculations.

  1. Angular correlations in gluon production at high energy

    SciTech Connect

    Kovner, Alex; Lublinsky, Michael

    2011-02-01

    We present a general, model independent argument demonstrating that gluons produced in high energy hadronic collision are necessarily correlated in rapidity and also in the emission angle. The strength of the correlation depends on the process and on the structure/model of the colliding particles. In particular we argue that it is strongly affected (and underestimated) by factorized approximations frequently used to quantify the effect.

  2. Total energy equation leading to exchange-correlation functional

    NASA Astrophysics Data System (ADS)

    Liu, Feng; Wang, Tzu-Chiang

    2015-05-01

    By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchange-correlation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into account the case of non-uniform electron density, and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory (DFT), and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation.

  3. Advanced distortion-invariant minimum average correlation energy (MACE) filters.

    PubMed

    Casasent, D; Ravichandran, G

    1992-03-10

    The original minimum average correlation energy (MACE) filter is addressed by using a new database (strategic relocatable objects, missile launchers) and including noise performance, depression angle, and resolution effects on the number of training set images that are required. Major attention is given to our new MACE filter algorithms for distortion-invariant pattern recognition: shifted-MACE filters (to suppress large false correlation peaks), minimum variance-MACE filters (for improved noise performance), multiple symbolic encoded filters (to reduce the effect of false correlation peaks), and Gaussian-MACE filters (to improve noise performance and intraclass recognition and reduce the training set size). PMID:20720728

  4. Advanced distortion-invariant minimum average correlation energy (MACE) filters

    NASA Astrophysics Data System (ADS)

    Casasent, David; Ravichandran, Gopalan

    1992-03-01

    The original minimum average correlation energy (MACE) filter is addressed by using a new database (strategic relocatable objects and missile launchers) and including noise performance, depression angle, and resolution effects on the number of training set images that are required. Major attention is given to new MACE filter algorithms for distortion-invariant pattern recognition: shifted-MACE filters to suppress large false correlation peaks, minimum variance-MACE filters for improved noise performance, multiple symbolic encoded filters to reduce the effect of false correlation peaks, and Gaussian-MACE filters to improve noise performance and intraclass recognition and reduce the training set size.

  5. All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations

    NASA Astrophysics Data System (ADS)

    Jorge, F. E.; Martins, L. S. C.; Franco, M. L.

    2016-01-01

    Segmented all-electron basis sets of valence double zeta quality plus polarization functions (DZP) for the elements from Ce to Lu are generated to be used with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. At the B3LYP level, the DZP-DKH atomic ionization energies and equilibrium bond lengths and atomization energies of the lanthanide trifluorides are evaluated and compared with benchmark theoretical and experimental data reported in the literature. In general, this compact size set shows to have a regular, efficient, and reliable performance. It can be particularly useful in molecular property calculations that require explicit treatment of the core electrons.

  6. Electronic correlation in magnetic contributions to structural energies

    NASA Astrophysics Data System (ADS)

    Haydock, Roger

    For interacting electrons the density of transitions [see http://arxiv.org/abs/1405.2288] replaces the density of states in calculations of structural energies. Extending previous work on paramagnetic metals, this approach is applied to correlation effects on the structural stability of magnetic transition metals. Supported by the H. V. Snyder Gift to the University of Oregon.

  7. All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters.

    PubMed

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2011-08-01

    An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H(2)O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au( n ) geometries are distorted slightly but still maintain a planar structure. The Au-Au bond is strengthened and the H-O bond is weakened, as manifested by the shortening of the Au-Au bond-length and the lengthening of the H-O bond-length. The H-O-H bond angle becomes slightly larger. The enhancement of reactivity of the H(2)O molecule is obvious. The Au-O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au-O mode for Au( n )H(2)O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H(2)O molecule takes place when the H(2)O molecule is adsorbed onto an even-numbered Au( n ) cluster and becomes an Au( n )H(2)O cluster with an even number of valence electrons. The odd-even alteration of magnetic moments is observed in Au( n )H(2)O clusters and may serve as material with a tunable code capacity of "0" and "1" by adsorbing a H(2)O molecule onto an odd or even-numbered small gold cluster. PMID:21140279

  8. Nucleon-energy correlations in. nu. d. --> nu. np

    SciTech Connect

    Singh, S.K.; Khan, S.A.

    1982-01-01

    The nucleon-energy correlation sigma (K/sub 1/,K/sub 2/), where K/sub 1/ and K/sub 2/ are the kinetic energies of the outgoing nucleons, is studied in the weak neutral disintegration of the deuteron, ..nu..+d..--> nu..+n+p. The studies are made in all five (S, P, T, A, and V) variants of the neutral-current weak-interaction Lagrangian. The study in the region of low kinetic energies of the nucleons provides means to distinguish between the axial-vector and tensor couplings.

  9. Effect of correlations between minima on a complex energy landscape

    NASA Astrophysics Data System (ADS)

    Pusuluri, Sai Teja; Lang, Alex H.; Mehta, Pankaj; Castillo, Horacio E.

    We recently modeled cellular interconvertion dynamics by using an epigenetic landscape model inspired by neural network models. Given an arbitrary set of patterns, the model can be used to construct an energy landscape in which those patterns are the global minima. We study the possible stable states and metastable states of the landscapes thus constructed. We consider three different cases: i) choosing the patterns to be random and independently distributed ii) choosing a set of patterns directly derived from the experimental cellular transcription factor expression data for a representative set of cell types in an organism and iii) choosing randomly generated trees of hierarchically correlated patterns, inspired by biology. For each of the three cases, we study the energy landscapes. In particular we study the basins of attraction of both the stable states and the metastable states, we compute the configurational entropy as a function of energy, and we demonstrate how those results depend on the correlations between the patterns.

  10. Prediction of {sup 1}P Rydberg energy levels of beryllium based on calculations with explicitly correlated Gaussians

    SciTech Connect

    Bubin, Sergiy; Adamowicz, Ludwik

    2014-01-14

    Benchmark variational calculations are performed for the seven lowest 1s{sup 2}2s np ({sup 1}P), n = 2…8, states of the beryllium atom. The calculations explicitly include the effect of finite mass of {sup 9}Be nucleus and account perturbatively for the mass-velocity, Darwin, and spin-spin relativistic corrections. The wave functions of the states are expanded in terms of all-electron explicitly correlated Gaussian functions. Basis sets of up to 12 500 optimized Gaussians are used. The maximum discrepancy between the calculated nonrelativistic and experimental energies of 1s{sup 2}2s np ({sup 1}P) →1s{sup 2}2s{sup 2} ({sup 1}S) transition is about 12 cm{sup −1}. The inclusion of the relativistic corrections reduces the discrepancy to bellow 0.8 cm{sup −1}.

  11. Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems

    SciTech Connect

    Yao, Y. X.; Liu, Jun; Wang, Cai-Zhuang; Ho, Kai-Ming

    2014-01-23

    We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H2 dimer and H8 cubic fragment with minimal basis sets, as well as a H2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.

  12. GRB physics and cosmology with peak energy-intensity correlations

    NASA Astrophysics Data System (ADS)

    Sawant, Disha; Amati, Lorenzo

    2015-12-01

    Gamma Ray Bursts (GRBs) are immensely energetic explosions radiating up to 1054 erg of energy isotropically (Eiso) and they are observed within a wide range of redshift (from ˜ 0.01 up to ˜ 9). Such enormous power and high redshift point at these phenomena being highly favorable to investigate the history and evolution of our universe. The major obstacle in their application as cosmological study-tools is to find a way to standardize the GRBs, for instance similar to SNe Ia. With respect to this goal, the correlation between spectral peak energy (Ep,i) and the "intensity" is a positively useful and investigated criterion. Moreover, it has been demonstrated that, through the Ep,i - Eiso correlation, the current data set of GRBs can already contribute to the independent evidence of the matter density ΩM being ˜ 0.3 for a flat universe scenario. We try to inspect and compare the correlations of Ep,i with different intensity indicators (e.g., radiated energy, average and peak luminosity, bolometric vs. monochromatic quantities, etc.) both in terms of intrinsic dispersion and precise estimation of ΩM. The outcome of such studies are further analyzed in verifying the reliability of the correlations for both GRB physics and their standardization for cosmology.

  13. GRB physics and cosmology with peak energy-intensity correlations

    SciTech Connect

    Sawant, Disha; Amati, Lorenzo

    2015-12-17

    Gamma Ray Bursts (GRBs) are immensely energetic explosions radiating up to 10{sup 54} erg of energy isotropically (E{sub iso}) and they are observed within a wide range of redshift (from ∼ 0.01 up to ∼ 9). Such enormous power and high redshift point at these phenomena being highly favorable to investigate the history and evolution of our universe. The major obstacle in their application as cosmological study-tools is to find a way to standardize the GRBs, for instance similar to SNe Ia. With respect to this goal, the correlation between spectral peak energy (E{sub p,i}) and the “intensity” is a positively useful and investigated criterion. Moreover, it has been demonstrated that, through the E{sub p,i} – E{sub iso} correlation, the current data set of GRBs can already contribute to the independent evidence of the matter density Ω{sub M} being ∼ 0.3 for a flat universe scenario. We try to inspect and compare the correlations of E{sub p,i} with different intensity indicators (e.g., radiated energy, average and peak luminosity, bolometric vs. monochromatic quantities, etc.) both in terms of intrinsic dispersion and precise estimation of Ω{sub M}. The outcome of such studies are further analyzed in verifying the reliability of the correlations for both GRB physics and their standardization for cosmology.

  14. Average local ionization energy generalized to correlated wavefunctions

    SciTech Connect

    Ryabinkin, Ilya G.; Staroverov, Viktor N.

    2014-08-28

    The average local ionization energy function introduced by Politzer and co-workers [Can. J. Chem. 68, 1440 (1990)] as a descriptor of chemical reactivity has a limited utility because it is defined only for one-determinantal self-consistent-field methods such as the Hartree–Fock theory and the Kohn–Sham density-functional scheme. We reinterpret the negative of the average local ionization energy as the average total energy of an electron at a given point and, by rewriting this quantity in terms of reduced density matrices, arrive at its natural generalization to correlated wavefunctions. The generalized average local electron energy turns out to be the diagonal part of the coordinate representation of the generalized Fock operator divided by the electron density; it reduces to the original definition in terms of canonical orbitals and their eigenvalues for one-determinantal wavefunctions. The discussion is illustrated with calculations on selected atoms and molecules at various levels of theory.

  15. Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides

    NASA Astrophysics Data System (ADS)

    Tran, Fabien; Blaha, Peter; Schwarz, Karlheinz; Novák, Pavel

    2006-10-01

    For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange energy is used instead of the local density approximation (LDA) or generalized gradient approximation (GGA) functional, as suggested recently [P. Novák , Phys. Status Solidi B 243, 563 (2006)]. If this is done only inside the atomic spheres, using an augmented plane wave scheme, a significant simplification and reduction of computational cost is achieved with respect to the usual but costly implementation of the Hartree-Fock formalism in solids. Starting from this, we construct exchange-correlation energy functionals of the hybrid form like B3PW91, PBE0, etc. These functionals are tested on the transition-metal monoxides MnO, FeO, CoO, and NiO, and the results are compared with the LDA, GGA, LDA+U , and experimental ones. The results show that the proposed method, which does not contain any system-dependent input parameter, gives results comparable or superior to the ones obtained with LDA+U which is designed to improve significantly over the LDA and GGA results for systems containing strongly correlated electrons. The computational efficiency, similar to the LDA+U one, and accuracy of the proposed method show that it represents a very good alternative to LDA+U .

  16. Energy normalization of TV viewed optical correlation (automated correlation plane analyzer for an optical processor)

    NASA Technical Reports Server (NTRS)

    Grumet, A.

    1981-01-01

    An automatic correlation plane processor that can rapidly acquire, identify, and locate the autocorrelation outputs of a bank of multiple optical matched filters is described. The read-only memory (ROM) stored digital silhouette of each image associated with each matched filter allows TV video to be used to collect image energy to provide accurate normalization of autocorrelations. The resulting normalized autocorrelations are independent of the illumination of the matched input. Deviation from unity of a normalized correlation can be used as a confidence measure of correct image identification. Analog preprocessing circuits permit digital conversion and random access memory (RAM) storage of those video signals with the correct amplitude, pulse width, rising slope, and falling slope. TV synchronized addressing of 3 RAMs permits on-line storage of: (1) the maximum unnormalized amplitude, (2) the image x location, and (3) the image y location of the output of each of up to 99 matched filters. A fourth RAM stores all normalized correlations. A normalization approach, normalization for cross correlations, a system's description with block diagrams, and system's applications are discussed.

  17. ENERGY MODEL OF A CADMIUM STREAM WITH CORRELATION OF EMBODIED ENERGY AND TOXICITY

    EPA Science Inventory

    In surviving systems that have evolved designs for maximizing power, ability to amplify and control may be in proportion to embodied energy. The evaluation of control effect and energy required in equivalent embodied energy units allows the direct correlation of these two propert...

  18. Correlation between diffusion barriers and alloying energy in binary alloys.

    PubMed

    Vej-Hansen, Ulrik Grønbjerg; Rossmeisl, Jan; Stephens, Ifan E L; Schiøtz, Jakob

    2016-01-28

    In this paper, we explore the notion that a negative alloying energy may act as a descriptor for long term stability of Pt-alloys as cathode catalysts in low temperature fuel cells. Using density functional theory calculations, we show that there is a correlation between the alloying energy of an alloy, and the diffusion barriers of the minority component. Alloys with a negative alloying energy may show improved long term stability, despite the fact that there is typically a greater thermodynamic driving force towards dissolution of the solute metal over alloying. In addition to Pt, we find that this trend also appears to hold for alloys based on Al and Pd. PMID:26750475

  19. Optical self-energy in graphene due to correlations.

    PubMed

    Hwang, J; LeBlanc, J P F; Carbotte, J P

    2012-06-20

    In highly correlated systems one can define an optical self-energy in analogy to its quasiparticle (QP) self-energy counterpart. This quantity provides useful information on the nature of the excitations involved in inelastic scattering processes. Here we calculate the self-energy of the intraband optical transitions in graphene originating in the electron-electron interaction (EEI) as well as electron-phonon interaction (EPI). Although optics involves an average over all momenta (k) of the charge carriers, the structure in the optical self-energy is nevertheless found to mirror mainly that of the corresponding quasiparticles for k equal to or near the Fermi momentum k(F). Consequently, plasmaronic structures which are associated with momenta near the Dirac point at k = 0 are not important in the intraband optical response. While the structure of the electron-phonon interaction (EPI) reflects the sharp peaks of the phonon density of states, the excitation spectrum associated with the electron-electron interaction is in comparison structureless and flat and extends over an energy range which scales linearly with the value of the chemical potential. We introduce a method whereby detailed quantitative information on such excitation spectra can be extracted from optical data. Modulations seen on the edge of the interband optical conductivity as it rises towards its universal background value are traced to structure in the quasiparticle self-energies around k(F) of the lower Dirac cone associated with the occupied states. PMID:22609689

  20. Energy-momentum correlations for Abelian Higgs cosmic strings

    NASA Astrophysics Data System (ADS)

    Daverio, David; Hindmarsh, Mark; Kunz, Martin; Lizarraga, Joanes; Urrestilla, Jon

    2016-04-01

    We report on the energy-momentum correlators obtained with recent numerical simulations of the Abelian Higgs model, essential for the computation of cosmic microwave background and matter perturbations of cosmic strings. Due to significant improvements both in raw computing power and in our parallel simulation framework, the dynamical range of the simulations has increased fourfold both in space and time, and for the first time we are able to simulate strings with a constant physical width in both the radiation and matter eras. The new simulations improve the accuracy of the measurements of the correlation functions at the horizon scale and confirm the shape around the peak. The normalization is slightly higher in the high wave-number tails, due to a small increase in the string density. We study, for the first time, the behavior of the correlators across cosmological transitions and discover that the correlation functions evolve adiabatically; i.e., the network adapts quickly to changes in the expansion rate. We propose a new method for constructing source functions for Einstein-Boltzmann integrators, comparing it with two other methods previously used. The new method is more consistent, easier to implement, and significantly more accurate.

  1. All-electronic line width reduction in a semiconductor diode laser using a crystalline microresonator

    NASA Astrophysics Data System (ADS)

    Rury, Aaron S.; Mansour, Kamjou; Yu, Nan

    2015-07-01

    This study examines the capability to significantly suppress the frequency noise of a semiconductor distributed feedback diode laser using a universally applicable approach: a combination of a high-Q crystalline whispering gallery mode microresonator reference and the Pound-Drever-Hall locking scheme using an all-electronic servo loop. An out-of-loop delayed self-heterodyne measurement system demonstrates the ability of this approach to reduce a test laser's absolute line width by nearly a factor of 100. In addition, in-loop characterization of the laser stabilized using this method demonstrates a 1-kHz residual line width with reference to the resonator frequency. Based on these results, we propose that utilization of an all-electronic loop combined with the use of the wide transparency window of crystalline materials enable this approach to be readily applicable to diode lasers emitting in other regions of the electromagnetic spectrum, especially in the UV and mid-IR.

  2. All-electron time-dependent density functional theory with finite elements: time-propagation approach.

    PubMed

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2011-10-21

    We present an all-electron method for time-dependent density functional theory which employs hierarchical nonuniform finite-element bases and the time-propagation approach. The method is capable of treating linear and nonlinear response of valence and core electrons to an external field. We also introduce (i) a preconditioner for the propagation equation, (ii) a stable way to implement absorbing boundary conditions, and (iii) a new kind of absorbing boundary condition inspired by perfectly matched layers. PMID:22029294

  3. A density functional for core-valence correlation energy

    NASA Astrophysics Data System (ADS)

    Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A.

    2015-12-01

    A density functional, ɛCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of ɛLY Pcorr(ρc), ɛV WN5corr(ρc, ρv), ɛPBEcorr(ρc, ρv), ɛSlaterex(ρc, ρv), ɛHCTHex(ρc, ρv), ɛHFex(ρc, ρv), and F CV -DFT (" separators=" N i , Z i ) , a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from ɛCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the ɛCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory.

  4. A density functional for core-valence correlation energy.

    PubMed

    Ranasinghe, Duminda S; Frisch, Michael J; Petersson, George A

    2015-12-01

    A density functional, εCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of εLY P (corr)(ρc), εV WN5 (corr)(ρc, ρv), εPBE (corr)(ρc, ρv), εSlater (ex)(ρc, ρv), εHCTH (ex)(ρc, ρv), εHF (ex)(ρc, ρv), and FCV-DFTNi,Zi, a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from εCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the εCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory. PMID:26646873

  5. Gradient corrections to the exchange-correlation free energy

    SciTech Connect

    Sjostrom, Travis; Daligault, Jerome

    2014-10-07

    We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures above 10 000 K.

  6. Gradient corrections to the exchange-correlation free energy

    DOE PAGESBeta

    Sjostrom, Travis; Daligault, Jerome

    2014-10-07

    We develop the first-order gradient correction to the exchange-correlation free energy of the homogeneous electron gas for use in finite-temperature density functional calculations. Based on this, we propose and implement a simple temperature-dependent extension for functionals beyond the local density approximation. These finite-temperature functionals show improvement over zero-temperature functionals, as compared to path-integral Monte Carlo calculations for deuterium equations of state, and perform without computational cost increase compared to zero-temperature functionals and so should be used for finite-temperature calculations. Furthermore, while the present functionals are valid at all temperatures including zero, non-negligible difference with zero-temperature functionals begins at temperatures abovemore » 10 000 K.« less

  7. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer

    SciTech Connect

    Bytautas, L.; Ruedenberg, K.

    2008-06-06

    A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion.

  8. Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer.

    PubMed

    Bytautas, Laimutis; Ruedenberg, Klaus

    2008-06-01

    A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion. PMID:18537423

  9. Locally Refined Multigrid Solution of the All-Electron Kohn-Sham Equation.

    PubMed

    Cohen, Or; Kronik, Leeor; Brandt, Achi

    2013-11-12

    We present a fully numerical multigrid approach for solving the all-electron Kohn-Sham equation in molecules. The equation is represented on a hierarchy of Cartesian grids, from coarse ones that span the entire molecule to very fine ones that describe only a small volume around each atom. This approach is adaptable to any type of geometry. We demonstrate it for a variety of small molecules and obtain high accuracy agreement with results obtained previously for diatomic molecules using a prolate-spheroidal grid. We provide a detailed presentation of the numerical methodology and discuss possible extensions of this approach. PMID:26583393

  10. Ultra reliable infrared absorption water vapor detection through the all-electronic feedback stabilization

    NASA Astrophysics Data System (ADS)

    Zhu, C. G.; Chang, J.; Wang, P. P.; Wang, Q.; Wei, W.; Tian, J. Q.; Chang, H. T.; Liu, X. Z.; Zhang, S. S.

    2014-03-01

    Single-beam balanced radiometric detection (BRD) system with all-electronic feedback stabilization has been proposed for high reliability water vapor detection under rough environmental conditions, which is insensitive to the fluctuation of transmission loss of light. The majority of photocurrent attenuation caused by the optical loss can be effectively compensated by automatically adjusting the splitting ratio of probe photocurrent. Based on the Ebers-Moll model, we present a theoretical analysis which can be suppressed the photocurrent attenuation caused by optical loss from 0.5552 dB to 0.0004 dB by using the all-electronic feedback stabilization. The deviation of the single-beam BRD system is below 0.29% with the bending loss of 0.31 dB in fiber, which is obviously lower than the dual-beam BRD system (5.96%) and subtraction system (11.3%). After averaging and filtering, the absorption sensitivity of water vapor at 1368.597 nm has been demonstrated, which is 7.368×10-6.

  11. 31 CFR 370.35 - Does the Bureau of the Public Debt accept all electronically signed transaction requests?

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... Public Debt accept all electronically signed transaction requests? An electronic signature will not be... accept all electronically signed transaction requests? 370.35 Section 370.35 Money and Finance: Treasury... PUBLIC DEBT ELECTRONIC TRANSACTIONS AND FUNDS TRANSFERS RELATING TO UNITED STATES SECURITIES...

  12. Increasing the detection speed of an all-electronic real-time biosensor.

    PubMed

    Leyden, Matthew R; Messinger, Robert J; Schuman, Canan; Sharf, Tal; Remcho, Vincent T; Squires, Todd M; Minot, Ethan D

    2012-03-01

    Biosensor response time, which depends sensitively on the transport of biomolecules to the sensor surface, is a critical concern for future biosensor applications. We have fabricated carbon nanotube field-effect transistor biosensors and quantified protein binding rates onto these nanoelectronic sensors. Using this experimental platform we test the effectiveness of a protein repellent coating designed to enhance protein flux to the all-electronic real-time biosensor. We observe a 2.5-fold increase in the initial protein flux to the sensor when upstream binding sites are blocked. Mass transport modelling is used to calculate the maximal flux enhancement that is possible with this strategy. Our results demonstrate a new methodology for characterizing nanoelectronic biosensor performance, and demonstrate a mass transport optimization strategy that is applicable to a wide range of microfluidic based biosensors. PMID:22252647

  13. Magnetic susceptibility of semiconductors by an all-electron first-principles approach

    SciTech Connect

    Ohno, K. |; Mauri, F.; Louie, S.G. |

    1997-07-01

    The magnetic susceptibility ({chi}) of the semiconductors (diamond, Si, GaAs, and GaP) and of the inert-gas solids (Ne, Ar, and Kr) are evaluated within density-functional theory in the local-density approximation, using a mixed-basis all-electron approach. In Si, GaAs, GaP, Ar, and Kr, the contribution of core electrons to {chi} is comparable to that of valence electrons. However, our results show that the contribution associated with the core states is independent of the chemical environment and can be computed from the isolated atoms. Moreover, our results indicate that the use of a {open_quotes}scissor operator{close_quotes} does not improve the agreement of the theoretical {chi} with experiments. {copyright} {ital 1997} {ital The American Physical Society}

  14. Proton-Λ correlation functions at energies available at the CERN Large Hadron Collider taking into account residual correlations

    NASA Astrophysics Data System (ADS)

    Shapoval, V. M.; Sinyukov, Yu. M.; Naboka, V. Yu.

    2015-10-01

    The theoretical analysis of the p ¯-Λ ⊕p -Λ ¯ correlation function in 10% most central Au+Au collisions at Relativistic Heavy Ion Collider (RHIC) energy √{sNN}=200 GeV shows that the contribution of residual correlations is a necessary factor for obtaining a satisfactory description of the experimental data. Neglecting the residual correlation effect leads to an unrealistically low source radius, about 2 times smaller than the corresponding value for p -Λ ⊕p ¯-Λ ¯ case, when one fits the experimental correlation function within Lednický-Lyuboshitz analytical model. Recently an approach that accounts effectively for residual correlations for the baryon-antibaryon correlation function was proposed, and a good RHIC data description was reached with the source radius extracted from the hydrokinetic model (HKM). The p ¯-Λ scattering length, as well as the parameters characterizing the residual correlation effect—annihilation dip amplitude and its inverse width—were extracted from the corresponding fit. In this paper we use these extracted values and simulated in HKM source functions for Pb+Pb collisions at the LHC energy √{sNN}=2.76 TeV to predict the corresponding p Λ and p Λ ¯ correlation functions.

  15. Correlation energy as a measure of non-locality: Quantum entanglement of helium-like systems

    NASA Astrophysics Data System (ADS)

    Esquivel, R. O.; López-Rosa, S.; Dehesa, J. S.

    2015-08-01

    In this work we discuss the essential quantum origin of correlation energy as measured through the wave function regardless of any extrinsic Hamiltonian. The ambiguous physical meaning of correlation energy is clarified by identifying the non-dynamical correlations inherent in the system state of Slater rank different than one with the quantum phenomenon of nonlocality. This is achieved by relating correlation energy to entanglement as measured through the von Neumann and the linear entropies. Indeed, for helium-like systems with varying Z we observe one-to-one correspondence between entanglement and correlation energy. We present numerical evidence of the linear relation between the correlation energy E\\textit{corr} and the quantum entanglement for various members of the helium isoelectronic series by use of highly correlated wave functions of configuration-interaction type.

  16. Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

    NASA Astrophysics Data System (ADS)

    Rivelino, Roberto; Malaspina, Thaciana; Fileti, Eudes E.

    2009-01-01

    We have investigated the stability, electronic properties, Rayleigh (elastic), and Raman (inelastic) depolarization ratios, infrared and Raman absorption vibrational spectra of fullerenols [C60(OH)n] with different degrees of hydroxylation by using all-electron density-functional-theory (DFT) methods. Stable arrangements of these molecules were found by means of full geometry optimizations using Becke’s three-parameter exchange functional with the Lee, Yang, and Parr correlation functional. This DFT level has been combined with the 6-31G(d,p) Gaussian-type basis set, as a compromise between accuracy and capability to treat highly hydroxylated fullerenes, e.g., C60(OH)36 . Thus, the molecular properties of fullerenols were systematically analyzed for structures with n=1 , 2, 3, 4, 8, 10, 16, 18, 24, 32, and 36. From the electronic structure analysis of these molecules, we have evidenced an important effect related to the weak chemical reactivity of a possible C60(OH)24 isomer. To investigate Raman scattering and the vibrational spectra of the different fullerenols, frequency calculations are carried out within the harmonic approximation. In this case a systematic study is only performed for n=1-4 , 8, 10, 16, 18, and 24. Our results give good agreements with the expected changes in the spectral absorptions due to the hydroxylation of fullerenes.

  17. Validity of virial theorem in all-electron mixed basis density functional, Hartree-Fock, and GW calculations.

    PubMed

    Kuwahara, Riichi; Tadokoro, Yoichi; Ohno, Kaoru

    2014-08-28

    In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree-Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is in excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA. PMID:25173006

  18. The role of correlation in the ground state energy of confined helium atom

    SciTech Connect

    Aquino, N.

    2014-01-14

    We analyze the ground state energy of helium atom confined by spherical impenetrable walls, and the role of the correlation energy in the total energy. The confinement of an atom in a cavity is one way in which we can model the effect of the external pressure on an atom. The calculations of energy of the system are carried out by the variational method. We find that the correlation energy remains almost constant for a range values of size of the boxes analyzed.

  19. All-electron Kohn–Sham density functional theory on hierarchic finite element spaces

    SciTech Connect

    Schauer, Volker; Linder, Christian

    2013-10-01

    In this work, a real space formulation of the Kohn–Sham equations is developed, making use of the hierarchy of finite element spaces from different polynomial order. The focus is laid on all-electron calculations, having the highest requirement onto the basis set, which must be able to represent the orthogonal eigenfunctions as well as the electrostatic potential. A careful numerical analysis is performed, which points out the numerical intricacies originating from the singularity of the nuclei and the necessity for approximations in the numerical setting, with the ambition to enable solutions within a predefined accuracy. In this context the influence of counter-charges in the Poisson equation, the requirement of a finite domain size, numerical quadratures and the mesh refinement are examined as well as the representation of the electrostatic potential in a high order finite element space. The performance and accuracy of the method is demonstrated in computations on noble gases. In addition the finite element basis proves its flexibility in the calculation of the bond-length as well as the dipole moment of the carbon monoxide molecule.

  20. All-Electron Scalar Relativistic Calculations on the Adsorption of Small Gold Clusters Toward Methanol Molecule.

    PubMed

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2015-02-01

    Under the framework of DFT, an all-electron scalar relativistic calculation on the adsorption of Aun (n = 1-13) clusters toward methanol molecule has been performed with the generalized gradient approximation at PW91 level. Our calculation results reveal that the small gold cluster would like to bond with oxygen of methanol molecule at the edge of gold cluster plane. After adsorption, the chemical activities of hydroxyl group and methyl group are enhanced to some extent. The even-numbered AunCH3OH cluster with closed-shell electronic configuration is relatively more stable than the neighboring odd-numbered AunCH3OH cluster with open-shell electronic configuration. All the AunCH3OH clusters prefer low spin multiplicity (M = 1 for even-numbered AuNCH3OH clusters, M = 2 for odd-numbered AunCH3OH clusters) and the magnetic moments are mainly contributed by gold atoms. The odd-even alterations of magnetic moments and electronic configurations can be observed clearly and may be simply understood in terms of the electron pairing effect. PMID:26353643

  1. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    PubMed

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc. PMID:27510431

  2. Correlations in Intermediate Energy Two-Proton Removal Reactions

    NASA Astrophysics Data System (ADS)

    Wimmer, K.; Bazin, D.; Gade, A.; Tostevin, J. A.; Baugher, T.; Chajecki, Z.; Coupland, D.; Famiano, M. A.; Ghosh, T. K.; Grinyer, G. F.; Hodges, R.; Howard, M. E.; Kilburn, M.; Lynch, W. G.; Manning, B.; Meierbachtol, K.; Quarterman, P.; Ratkiewicz, A.; Sanetullaev, A.; Simpson, E. C.; Stroberg, S. R.; Tsang, M. B.; Weisshaar, D.; Winkelbauer, J.; Winkler, R.; Youngs, M.

    2012-11-01

    We report final-state-exclusive measurements of the light charged fragments in coincidence with Ne26 residual nuclei following the direct two-proton removal from a neutron-rich Mg28 secondary beam. A Dalitz-plot analysis and comparisons with simulations show that a majority of the triple-coincidence events with two protons display phase-space correlations consistent with the (two-body) kinematics of a spatially correlated pair-removal mechanism. The fraction of such correlated events, 56(12)%, is consistent with the fraction of the calculated cross section, 64%, arising from spin S=0 two-proton configurations in the entrance-channel (shell-model) Mg28 ground state wave function. This result promises access to an additional and more specific probe of the spin and spatial correlations of valence nucleon pairs in exotic nuclei produced as fast secondary beams.

  3. Correlations between D and Dbar mesons in high energy photoproduction

    SciTech Connect

    Erik E Gottschalk

    2002-11-13

    Over 7000 events containing a fully reconstructed D{bar D} pair have been extracted from data recorded by the FOCUS photoproduction experiment at Fermilab. Preliminary results from a study of correlations between D and {bar D} mesons are presented. Correlations are used to study perturbative QCD predictions and investigate non-perturbative effects. We also present a preliminary result on the production of {psi}(3770).

  4. Real-space electronic structure calculations with full-potential all-electron precision for transition metals

    NASA Astrophysics Data System (ADS)

    Ono, Tomoya; Heide, Marcus; Atodiresei, Nicolae; Baumeister, Paul; Tsukamoto, Shigeru; Blügel, Stefan

    2010-11-01

    We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density-functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier-filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals and have obtained excellent agreement with the results of other precise first-principles methods such as a plane-wave-based PAW method and an all-electron full-potential linearized augmented plane-wave (FLAPW) method.

  5. ALL-ELECTRONIC DROPLET GENERATION ON-CHIP WITH REAL-TIME FEEDBACK CONTROL FOR EWOD DIGITIAL MICROFLUIDICS

    PubMed Central

    Gong, Jian; Kim, Chang-Jin “CJ”

    2009-01-01

    Electrowetting-on-dielectric (EWOD) actuation enables digital (or droplet) microfluidics where small packets of liquids are manipulated on a two-dimensional surface. Due to its mechanical simplicity and low energy consumption, EWOD holds particular promise for portable systems. To improve volume precision of the droplets, which is desired for quantitative applications such as biochemical assays, existing practices would require near-perfect device fabricaion and operation conditions unless the droplets are generated under feedback control by an extra pump setup off of the chip. In this paper, we develop an all-electronic (i.e., no ancillary pumping) real-time feedback control of on-chip droplet generation. A fast voltage modulation, capacitance sensing, and discrete-time PID feedback controller are integrated on the operating electronic board. A significant improvement is obtained in the droplet volume uniformity, compared with an open loop control as well as the previous feedback control employing an external pump. Furthermore, this new capability empowers users to prescribe the droplet volume even below the previously considered minimum, allowing, for example, 1:x (x < 1) mixing, in comparison to the previously considered n:m mixing (i.e., n and m unit droplets). PMID:18497909

  6. Safety assessment of the conversion of toll plazas to all-electronic toll collection system.

    PubMed

    Abuzwidah, Muamer; Abdel-Aty, Mohamed

    2015-07-01

    Traditional mainline toll plaza (TMTP) is considered the most high-risk location on the toll roads. Conversion from TMTP or hybrid mainline toll plaza (HMTP) to an all-electronic toll collection (AETC) system has demonstrated measured improvement in traffic operations and environmental issues. However, there is a lack of research that quantifies the safety impacts of these new tolling systems. This study evaluated the safety effectiveness of the conversion from TMTP or HMTP to AETC system. An extensive data collection was conducted that included hundred mainline toll plazas located on more than 750 miles of toll roads in Florida. Various observational before-after studies including the empirical Bayes method were applied. The results indicated that the conversion from the TMTP to an AETC system resulted in an average crash reduction of 76, 75, and 68% for total, fatal-and-injury and property damage only (PDO) crashes, respectively; for rear end and lane change related (LCR) crashes the average reductions were 80 and 74%, respectively. The conversion from HMTP to AETC system enhanced traffic safety by reducing crashes by 24, 28 and 20% of total, fatal-and-injury, and PDO crashes respectively; also, for rear end and LCR crashes, the average reductions were 15 and 22%, respectively. Overall, this paper provided an up-to-date safety impact of using different toll collection systems. The results proved that the AETC system significantly improved traffic safety for all crash categories; and changed toll plazas from the highest risk on Expressways to be similar to regular segments. PMID:25909391

  7. All-electronic biosensing in microfluidics: bulk and surface impedance sensing

    NASA Astrophysics Data System (ADS)

    Fraikin, Jean-Luc

    All-electronic, impedance-based sensing techniques offer promising new routes for probing nanoscale biological processes. The ease with which electrical probes can be fabricated at the nanoscale and integrated into microfluidic systems, combined with the large bandwidth afforded by radiofrequency electrical measurement, gives electrical detection significant advantages over other sensing approaches. We have developed two microfluidic devices for impedance-based biosensing. The first is a novel radiofrequency (rf) field-effect transistor which uses the electrolytic Debye layer as its active element. We demonstrate control of the nm-thick Debye layer using an external gate voltage, with gate modulation at frequencies as high 5 MHz. We use this sensor to make quantitative measurements of the electric double-layer capacitance, including determining and controlling the potential of zero charge of the electrodes, a quantity of importance for electrochemistry and impedance-based biosensing. The second device is a microfluidic analyzer for high-throughput, label-free measurement of nanoparticles suspended in a fluid. We demonstrate detection and volumetric analysis of individual synthetic nanoparticles (<100 nm dia.) with sufficient throughput to analyze >500,000 particles/second, and are able to distinguish subcomponents of a polydisperse particle mixture with diameters larger than about 30-40 nm. We also demonstrate the rapid (seconds) size and titer analysis of unlabeled bacteriophage T7 (55-65 nm dia.) in both salt solution and mouse blood plasma, using ˜ 1 muL of analyte. Surprisingly, we find that the background of naturally-occurring nanoparticles in plasma have a power-law size distribution. The scalable fabrication of these instruments, and the simple electronics required for readout make them well-suited for practical applications.

  8. Future directions for probing two and three nucleon short-range correlations at high energies

    SciTech Connect

    Frankfurt, Leonid; Sargsian, Misak; Strikman, Mark

    2008-10-13

    We summarize recent progress in the studies of the short-rang correlations (SRC) in nuclei in high energy electron and hadron nucleus scattering and suggest directions for the future high energy studies aimed at establishing detailed structure of two-nucleon SRCs, revealing structure of three nucleon SRC correlations and discovering non-nucleonic degrees of freedom in nuclei.

  9. Pauli correlations in heavy-ion collisions at high energies

    NASA Technical Reports Server (NTRS)

    Franco, V.; Nutt, W. T.

    1977-01-01

    We calculate the effects of short-range correlations on the Glauber expansion for nucleus-nucleus collisions using the Fermi gas model for nuclei. When we neglect the Pauli principle for collisions between heavy nuclei, calculation of the optical phase-shift function leads to non-unitary results and we cannot obtain cross sections. When we include Pauli correlations we find important cancellations in the optical phase-shift function, which make possible the calculation of total and differential cross sections for heavy nuclei.

  10. Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.

    PubMed

    Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian; Nabok, Dmitrii; Pavone, Pasquale; Rigamonti, Santiago; Sagmeister, Stephan; Werner, Ute; Draxl, Claudia

    2014-09-10

    Linearized augmented planewave methods are known as the most precise numerical schemes for solving the Kohn-Sham equations of density-functional theory (DFT). In this review, we describe how this method is realized in the all-electron full-potential computer package, exciting. We emphasize the variety of different related basis sets, subsumed as (linearized) augmented planewave plus local orbital methods, discussing their pros and cons and we show that extremely high accuracy (microhartrees) can be achieved if the basis is chosen carefully. As the name of the code suggests, exciting is not restricted to ground-state calculations, but has a major focus on excited-state properties. It includes time-dependent DFT in the linear-response regime with various static and dynamical exchange-correlation kernels. These are preferably used to compute optical and electron-loss spectra for metals, molecules and semiconductors with weak electron-hole interactions. exciting makes use of many-body perturbation theory for charged and neutral excitations. To obtain the quasi-particle band structure, the GW approach is implemented in the single-shot approximation, known as G(0)W(0). Optical absorption spectra for valence and core excitations are handled by the solution of the Bethe-Salpeter equation, which allows for the description of strongly bound excitons. Besides these aspects concerning methodology, we demonstrate the broad range of possible applications by prototypical examples, comprising elastic properties, phonons, thermal-expansion coefficients, dielectric tensors and loss functions, magneto-optical Kerr effect, core-level spectra and more. PMID:25135665

  11. Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit.

    PubMed

    Seino, Junji; Nakai, Hiromi

    2016-09-30

    Energy fitting schemes based on informatics techniques using hierarchical basis sets with small cardinal numbers were numerically investigated to estimate correlation energies at the complete basis set limits. Numerical validations confirmed that the conventional two-point extrapolation models can be unified into a simple formula with optimal parameters obtained by the same test sets. The extrapolation model was extended to two-point fitting models by a relaxation of the relationship between the extrapolation coefficients or a change of the fitting formula. Furthermore, n-scheme fitting models were developed by the combinations of results calculated at several theory levels and basis sets to compensate for the deficiencies in the fitting model at one level of theory. Systematic assessments on the Gaussian-3X and Gaussian-2 sets revealed that the fitting models drastically reduced errors with equal or smaller computational effort. © 2016 Wiley Periodicals, Inc. PMID:27454327

  12. Molecular tests of the random phase approximation to the exchange-correlation energy functional

    NASA Astrophysics Data System (ADS)

    Furche, Filipp

    2001-11-01

    The exchange-correlation energy functional within the random phase approximation (RPA) is recast into an explicitly orbital-dependent form. A method to evaluate the functional in finite basis sets is introduced. The basis set dependence of the RPA correlation energy is analyzed. Extrapolation using large, correlation-consistent basis sets is essential for accurate estimates of RPA correlation energies. The potential energy curve of N2 is discussed. The RPA is found to recover most of the strong static correlation at large bond distance. Atomization energies of main-group molecules are rather uniformly underestimated by the RPA. The method performs better than generalized-gradient-type approximations (GGA's) only for some electron-rich systems. However, the RPA functional is free of error cancellation between exchange and correlation, and behaves qualitatively correct in the high-density limit, as is demonstrated by the coupling strength decomposition of the atomization energy of F2. The GGA short-range correlation correction to the RPA by Yan, Perdew, and Kurth [Phys. Rev. B 61, 16 430 (2000)] does not seem to improve atomization energies consistently.

  13. Spatial correlation of high-energy grain boundaries in two-dimensional simulated polycrystals

    SciTech Connect

    Clinton DeW. Van Siclen

    2007-02-01

    A polycrystal undergoes microstructural changes to reach a lower energy state. In particular, the system evolves so as to reduce the total grain boundary energy. A simple two-dimensional model of a polycrystal comprised of randomly oriented crystalline grains suggests that energy minimization reduces or eliminates any spatial correlation among high-energy grain boundaries. Thus grain boundary engineering not only reduces the density of high-energy boundaries, but it prevents their organization into a coarse, albeit discontinuous, network.

  14. Multi-layer model of correlated energy prices

    NASA Astrophysics Data System (ADS)

    Grine, Slimane; Diko, Pavel

    2010-03-01

    In this article we develop an extension of the affine jump-diffusion modeling framework and use it to build an intuitive and tractable model of an energy price complex. The development is motivated by the need to model prices of electricity while capturing their dependence on the price of other energy commodities. Such a model is essential for valuing a range of typical derivatives traded in the electricity markets: cross-commodity spread options, cross-location spread options, fuel-switching powerplants, etc. We give an approximate pricing method for these derivatives together with precise error bound estimates.

  15. Toward Accurate Modelling of Enzymatic Reactions: All Electron Quantum Chemical Analysis combined with QM/MM Calculation of Chorismate Mutase

    SciTech Connect

    Ishida, Toyokazu

    2008-09-17

    To further understand the catalytic role of the protein environment in the enzymatic process, the author has analyzed the reaction mechanism of the Claisen rearrangement of Bacillus subtilis chorismate mutase (BsCM). By introducing a new computational strategy that combines all-electron QM calculations with ab initio QM/MM modelings, it was possible to simulate the molecular interactions between the substrate and the protein environment. The electrostatic nature of the transition state stabilization was characterized by performing all-electron QM calculations based on the fragment molecular orbital technique for the entire enzyme.

  16. High energy factorization in nucleus-nucleus collisions III. Long range rapidity correlations

    SciTech Connect

    Venugopalan, R.; Gelis, F., Lappi, T.

    2009-10-27

    We obtain a novel result in QCD for long range rapidity correlations between gluons produced in the collision of saturated high energy hadrons or nuclei. This result, obtained in a high energy factorization framework, provides strong justification for the Glasma flux tube picture of coherent strong color fields. Our formalism can be applied to 'near side ridge' events at the Relativistic Heavy Ion Collider and in future studies of long range rapidity correlations at the LHC.

  17. High energy factorization in nucleus-nucleus collisions. III. Long range rapidity correlations

    SciTech Connect

    Gelis, Francois

    2009-05-01

    We obtain a novel result in QCD for long range rapidity correlations between gluons produced in the collision of saturated high energy hadrons or nuclei. This result, obtained in a high energy factorization framework, provides strong justification for the Glasma flux tube picture of coherent strong color fields. Our formalism can be applied to 'near side ridge' events at the Relativistic Heavy Ion Collider and in future studies of long range rapidity correlations at the LHC.

  18. All-electron G W +Bethe-Salpeter calculations on small molecules

    NASA Astrophysics Data System (ADS)

    Hirose, Daichi; Noguchi, Yoshifumi; Sugino, Osamu

    2015-05-01

    Accuracy of the first-principles G W +Bethe-Salpeter equation (BSE) method is examined for low-energy excited states of small molecules. The standard formalism, which is based on the one-shot G W approximation and the Tamm-Dancoff approximation (TDA), is found to underestimate the optical gap of N2, CO, H2O ,C2H4 , and CH2O by about 1 eV. Possible origins are investigated separately for the effect of TDA and for the approximate schemes of the self-energy operator, which are known to cause overbinding of the electron-hole pair and overscreening of the interaction. By applying the known correction formula, we find the amount of the correction is too small to overcome the underestimated excitation energy. This result indicates a need for fundamental revision of the G W +BSE method rather than adjustment of the standard one. We expect that this study makes the problems in the current G W +BSE formalism clearer and provides useful information for further intrinsic development beyond the current framework.

  19. Circumpulsar Asteroids: Inferences from Nulling Statistics and High Energy Correlations

    NASA Astrophysics Data System (ADS)

    Shannon, Ryan; Cordes, J. M.

    2006-12-01

    We have proposed that some classes of radio pulsar variability are associated with the entry of neutral asteroidal material into the pulsar magnetosphere. The region surrounding neutron stars is polluted with supernova fall-back material, which collapses and condenses into an asteroid-bearing disk that is stable for millions of years. Over time, collisional and radiative processes cause the asteroids to migrate inward until they are heated to the point of ionization. For older and cooler pulsars, asteroids ionize within the large magnetospheres and inject a sufficient amount of charged particles to alter the electrodynamics of the gap regions and modulate emission processes. This extrinsic model unifies many observed phenomena of variability that occur on time scales that are disparate with the much shorter time scales associated with pulsars and their magnetospheres. One such type of variability is nulling, in which certain pulsars exhibit episodes of quiescence that for some objects may be as short as a few pulse periods, but, for others, is longer than days. Here, in the context of this model, we examine the nulling phenomenon. We analyze the relationship between in-falling material and the statistics of nulling. In addition, as motivation for further high energy observations, we consider the relationship between the nulling and other magnetospheric processes.

  20. Correlation functions of the energy-momentum tensor in SU(2) gauge theory at finite temperature

    SciTech Connect

    Huebner, K.; Pica, C.; Karsch, F.

    2008-11-01

    We calculate correlation functions of the energy-momentum tensor in the vicinity of the deconfinement phase transition of (3+1)-dimensional SU(2) gauge theory and discuss their critical behavior in the vicinity of the second order deconfinement transition. We show that correlation functions of the trace of the energy-momentum tensor diverge uniformly at the critical point in proportion to the specific heat singularity. Correlation functions of the pressure, on the other hand, stay finite at the critical point. We discuss the consequences of these findings for the analysis of transport coefficients, in particular, the bulk viscosity, in the vicinity of a second order phase transition point.

  1. Asynchronous electro-optic sampling of all-electronically generated ultrashort voltage pulses

    NASA Astrophysics Data System (ADS)

    Füser, Heiko; Bieler, Mark; Ahmed, Sajjad; Verbeyst, Frans

    2015-02-01

    We measure the output of an electrical pulse generator with a repetition rate of 76 MHz employing a laser-based asynchronous sampling technique with an effective sampling frequency of 250 GHz. A best estimate of the resulting 13 ns long waveform is obtained from multiple waveform measurements, which are taken without any trigger event and subsequently aligned in time. This asynchronous sampling scheme can even be adopted in situations where small phase drifts between the electrical pulse generator and the laser occur, making synchronized sampling very difficult. In addition to accurate measurements, the proposed asynchronous measurement scheme allows for the construction of covariance matrices with full rank since a large number of time traces is acquired. Such matrices might reveal correlations which do not appear in low-rank matrices. We believe that the asynchronous sampling technique advocated in this paper will prove to be a valuable characterization tool covering an ultra-broadband frequency range from below 100 MHz to above 100 GHz.

  2. Renormalization group evolution of multi-gluon correlators in high energy QCD

    SciTech Connect

    Dumitru A.; Venugopalan R.; Jalilian-Marian, J.; Lappi, T.; Schenke, B.

    2011-11-06

    Many-body QCD in leading high energy Regge asymptotics is described by the Balitsky-JIMWLK hierarchy of renormalization group equations for the x evolution of multi-point Wilson line correlators. These correlators are universal and ubiquitous in final states in deeply inelastic scattering and hadronic collisions. For instance, recently measured di-hadron correlations at forward rapidity in deuteron-gold collisions at the Relativistic Heavy Ion Collider (RHIC) are sensitive to four and six point correlators of Wilson lines in the small x color fields of the dense nuclear target. We evaluate these correlators numerically by solving the functional Langevin equation that describes the Balitsky-JIMWLK hierarchy. We compare the results to mean-field Gaussian and large Nc approximations used in previous phenomenological studies. We comment on the implications of our results for quantitative studies of multi-gluon final states in high energy QCD.

  3. Incident Energy Dependence of pt Correlations at RHIC

    SciTech Connect

    Adams, J.; Aggarwal, M. M.; Ahammed, Z.; Amonett, J.; Anderson, B. D.; Arkhipkin, D.; Averichev, G. S.; Badyal, S. K.; Bai, Y.; Balewski, J.; Barannikova, O.; Barnby, L. S.; Baudot, J.; Bekele, S.; Belaga, V. V.; Bellwied, R.; Berger, J.; Bezverkhny, B. I; Bharadwaj, S.; Bhasin, A.; Bhati, A. K.; Bhatia, V. S.; Bichsel, H.; Billmeier, A.; Bland, L. C.; Blyth, C. O.; Bonner, B. E.; Botje, M.; Boucham, A.; Brandin, A. V.; Bravar, A.; Bystersky, M.; Cadman, R. V.; Cai, X. Z.; Caines, H.; Castillo, J.; Cebra, D.; Chajecki, Z.; Chaloupka, P.; Chattopadhyay, S.; Chen, H. F.; Chen, Y.; Cheng, J.; Cherney, M.; Chikanian, A.; Christie, W.; Coffin, J. P.; Cormier, T. M.; Cramer, J. G.; Crawford, H. J.; Das, D.; Das, S.; de Moura, M. M.; Derevschikov, A. A.; Didenko, L.; Dietel, T.; Dogra, S. M.; Dong, W. J.; Dong, X.; Draper, J. E.; Du, F.; Dubey, A. K.; Dunin, V. B.; Dunlop, J. C.; Dutta Mazumdar, M. R.; Eckardt, V.; Edwards, W. R.; Efimov, L. G.; Emelianov, V.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Fachini, P.; Faivre, J.; Fatemi, R.; Fedorisin, J.; Filimonov, K.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Fomenko, K.; Fu, J.; Gagliardi, C. A.; Gaillard, L.; Gans, J.; Ganti, M. S.; Gaudichet, L.; Geurts, F.; Ghazikhanian, V.; Ghosh, P.; Gonzalez, J. E.; Grachov, O.; Grebenyuk, O.; Grosnick, D.; Guertin, S. M.; Guo, Y.; Gupta, A.; Gutierrez, T. D.; Hallman, T. J.; Hamed, A.; Hardtke, D.; Harris, J. W.; Heinz, M.; Henry, T. W.; Hepplemann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffmann, G. W.; Huang, H. Z.; Huang, S. L.; Hughes, E. W.; Humanic, T. J.; Igo, G.; Ishihara, A.; Jacobs, P.; Jacobs, W. W.; Janik, M.; Jiang, H.; Jones, P. G.; Judd, E. G.; Kabana, S.; Kang, K.; Kaplan, M.; Keane, D.; Khodyrev, V. Yu; Kiryluk, J.; Kisiel, A.; Kislov, E. M.; Klay, J.; Klein, S. R.; Koetke, D. D.; Kollegger, T.; Kopytine, M.; Kotchenda, L.; Kramer, M.; Kravtsov, P.; Kravtsov, V. I.; Krueger, K.; Kuhn, C.; Kulikov, A. I.; Kumar, A.; Kutuev, R. Kh

    2005-10-01

    We present results for two-particle transverse momentum correlations, Δpt,iΔt,j, as a function of event centrality for Au+Au collisions at √(sNN) = 20, 62, 130, and 200 GeV at the Relativistic Heavy Ion Collider. We observe correlations decreasing with centrality that are similar at all four incident energies. The correlations multiplied by the multiplicity density increase with incident energy and the centrality dependence may show evidence of processes such as thermalization, jet production, or the saturation of transverse flow. The square root of the correlations divided by the event-wise average transverse momentum per event shows little or no beam energy dependence and generally agrees with previous measurements at the Super Proton Synchrotron.

  4. Hybrid functionals within the all-electron FLAPW method: Implementation and applications of PBE0

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan

    2010-05-01

    We present an efficient implementation of the Perdew-Burke-Ernzerhof hybrid functional PBE0 within the full-potential linearized augmented-plane-wave (FLAPW) method. The Hartree-Fock exchange term, which is a central ingredient of hybrid functionals, gives rise to a computationally expensive nonlocal potential in the one-particle Schrödinger equation. The matrix elements of this exchange potential are calculated with the help of an auxiliary basis that is constructed from products of FLAPW basis functions. By representing the Coulomb interaction in this basis the nonlocal exchange term becomes a Brillouin-zone sum over vector-matrix-vector products. The Coulomb matrix is calculated only once at the beginning of a self-consistent-field cycle. We show that it can be made sparse by a suitable unitary transformation of the auxiliary basis, which accelerates the computation of the vector-matrix-vector products considerably. Additionally, we exploit spatial and time-reversal symmetry to identify the nonvanishing exchange matrix elements in advance and to restrict the k summations for the nonlocal potential to an irreducible set of k points. Favorable convergence of the self-consistent-field cycle is achieved by a nested density-only and density-matrix iteration scheme. We discuss the convergence with respect to the parameters of our numerical scheme and show results for a variety of semiconductors and insulators, including the oxides ZnO, EuO, Al2O3 , and SrTiO3 , where the PBE0 hybrid functional improves the band gaps and the description of localized states in comparison with the PBE functional. Furthermore, we find that in contrast to conventional local exchange-correlation functionals ferromagnetic EuO is correctly predicted to be a semiconductor.

  5. Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles.

    PubMed

    Peng, Degao; Steinmann, Stephan N; van Aggelen, Helen; Yang, Weitao

    2013-09-14

    The recent proposal to determine the (exact) correlation energy based on pairing matrix fluctuations by van Aggelen et al. ["Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation," preprint arXiv:1306.4957 (2013)] revived the interest in the simplest approximation along this path: the particle-particle random phase approximation (pp-RPA). In this paper, we present an analytical connection and numerical demonstrations of the equivalence of the correlation energy from pp-RPA and ladder-coupled-cluster doubles. These two theories reduce to identical algebraic matrix equations and correlation energy expressions. The numerical examples illustrate that the correlation energy missed by pp-RPA in comparison with coupled-cluster singles and doubles is largely canceled out when considering reaction energies. This theoretical connection will be beneficial to design density functionals with strong ties to coupled-cluster theories and to study molecular properties at the pp-RPA level relying on well established coupled cluster techniques. PMID:24050333

  6. Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects.

    PubMed

    Mussard, Bastien; Rocca, Dario; Jansen, Georg; Ángyán, János G

    2016-05-10

    Starting from the general expression for the ground state correlation energy in the adiabatic-connection fluctuation-dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the direct random phase approximation (dRPA) correlation energy, can be used for alternative RPA expressions including exchange effects. Within this famework, the ACFDT analog of the second order screened exchange (SOSEX) approximation leads to a logarithmic formula for the correlation energy similar to the direct RPA expression. Alternatively, the contribution of the exchange can be included in the kernel used to evaluate the response functions. In this case, the use of an approximate kernel is crucial to simplify the formalism and to obtain a correlation energy in logarithmic form. Technical details of the implementation of these methods are discussed, and it is shown that one can take advantage of density fitting or Cholesky decomposition techniques to improve the computational efficiency; a discussion on the numerical quadrature made on the frequency variable is also provided. A series of test calculations on atomic correlation energies and molecular reaction energies shows that exchange effects are instrumental for improvement over direct RPA results. PMID:26986444

  7. Binding energy of adsorbates on a noble-metal surface: exchange and correlation effects.

    PubMed

    Rohlfing, Michael; Bredow, Thomas

    2008-12-31

    We discuss the adsorption of xenon and of PTCDA on the silver (111) surface within a first-principles approach, focusing on the adsorbate-substrate interaction energy as a function of distance. We combine exact exchange with correlation energy from the adiabatic-connection fluctuation-dissipation theorem. At a large distance Z from the surface, the correlation causes a van der Waals attraction [approximately -C3/(Z - Z0)3]. At a closer distance, the attraction deviates from its asymptotic form and, combined with the repulsive exact-exchange energy, yields an equilibrium in close agreement with experiment. PMID:19437654

  8. Correlated electron pseudopotentials for 3d-transition metals

    SciTech Connect

    Trail, J. R. Needs, R. J.

    2015-02-14

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  9. Correlated electron pseudopotentials for 3d-transition metals

    NASA Astrophysics Data System (ADS)

    Trail, J. R.; Needs, R. J.

    2015-02-01

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc - Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  10. Correlation effects in sequential energy branching: an exactly solvable model of Fano statistics.

    PubMed

    Subashiev, Arsen V; Luryi, Serge

    2010-02-01

    Correlation effects in the fluctuation of the number of particles in the process of energy branching by sequential impact ionizations are studied using an exactly soluble model of random parking on a line. The Fano factor F calculated in an uncorrelated final-state "shot-glass" model does not give an accurate answer even with the exact gap-distribution statistics. Allowing for the nearest-neighbor correlation effects gives a correction to F that brings F very close to its exact value. We discuss the implications of our results for energy resolution of semiconductor gamma detectors, where the value of F is of the essence. We argue that F is controlled by correlations in the cascade energy branching process and hence the widely used final-state model estimates are not reliable--especially in the practically relevant cases when the energy branching is terminated by competition between impact ionization and phonon emission. PMID:20365546

  11. A serach for moderate- and high-energy neturino emission correlated with gamma-ray bursts

    NASA Technical Reports Server (NTRS)

    Becker-Szendy, R.; Bratton, C. B.; Breault, J.; Casper, D.; Dye, S. T.; Gajewski, W.; Goldhaber, M.; Haines, T. J.; Halverson, P. G.; Kielczewska, D.

    1995-01-01

    A temporal correlation analysis between moderate- (60 Mev less than or equal to E(sub nu)greater than or equal to 2500 MeV) and high-energy (E(sub nu) greater than or equal to 2000 MeV) neutrino interactions consist of two types: the moderate-energy interactions that are contained within the volume of IMB-3 and the upward-going muons produced by high-energy nu(sub mu) interactions in the rock around the detector. No evidence is found for moderate- or high-energy neutrino emission from GRBs nor for any neutrino/neutrino correlation. The nonobservation of nu/GRB correlations allows upper limits to be placed on the neutrino flux associated with GRBs.

  12. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhenikov, Anton; Schulthess, Thomas; Cheng, Hai-Ping

    2014-03-01

    We have investigated the group 14 nitrides (M3N4) in both the spinel phase (with M =C, Si, Ge and Sn) and the beta phase (with M =Si, Ge and Sn) using density functional theory (DFT) with the local density approximation (LDA). The Kohn-Sham energies of these systems are first calculated within the framework of full-potential LAPW and then corrected using single-shot G0W0 calculations, which we have implemented in the Exciting-Plus code. Direct bands gap at the Γ point are found for all spinel-type nitrides. The calculated band gaps of Si3N4, Ge3N4 and Sn3N4 agree with experiment. We also find that for all systems studied, our GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core 3d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications. This work is supported by NSF/DMR-0804407 and DOE/BES-DE-FG02-02ER45995. Computations are performed using facilities at NERSC.

  13. All-electron GW quasiparticle band structures of group 14 nitride compounds

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2014-07-01

    We have investigated the group 14 nitrides (M3N4) in the spinel phase (γ-M3N4 with M = C, Si, Ge, and Sn) and β phase (β-M3N4 with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G0W0 calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M3N4 with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

  14. All-electron GW quasiparticle band structures of group 14 nitride compounds

    SciTech Connect

    Chu, Iek-Heng; Cheng, Hai-Ping; Kozhevnikov, Anton; Schulthess, Thomas C.

    2014-07-28

    We have investigated the group 14 nitrides (M{sub 3}N{sub 4}) in the spinel phase (γ-M{sub 3}N{sub 4} with M = C, Si, Ge, and Sn) and β phase (β-M{sub 3}N{sub 4} with M = Si, Ge, and Sn) using density functional theory with the local density approximation and the GW approximation. The Kohn-Sham energies of these systems have been first calculated within the framework of full-potential linearized augmented plane waves (LAPW) and then corrected using single-shot G{sub 0}W{sub 0} calculations, which we have implemented in the modified version of the Elk full-potential LAPW code. Direct band gaps at the Γ point have been found for spinel-type nitrides γ-M{sub 3}N{sub 4} with M = Si, Ge, and Sn. The corresponding GW-corrected band gaps agree with experiment. We have also found that the GW calculations with and without the plasmon-pole approximation give very similar results, even when the system contains semi-core d electrons. These spinel-type nitrides are novel materials for potential optoelectronic applications because of their direct and tunable band gaps.

  15. An optimal energy estimator to reduce correlated noise for the EXO-200 light readout

    NASA Astrophysics Data System (ADS)

    Davis, C. G.; Hall, C.; Albert, J. B.; Barbeau, P. S.; Beck, D.; Belov, V.; Breidenbach, M.; Brunner, T.; Burenkov, A.; Cao, G. F.; Cen, W. R.; Chambers, C.; Cleveland, B.; Coon, M.; Craycraft, A.; Daniels, T.; Danilov, M.; Daugherty, S. J.; Davis, J.; Delaquis, S.; Der Mesrobian-Kabakian, A.; DeVoe, R.; Didberidze, T.; Dilling, J.; Dolgolenko, A.; Dolinski, M. J.; Dunford, M.; Fairbank, W., Jr.; Farine, J.; Feldmeier, W.; Feyzbakhsh, S.; Fierlinger, P.; Fudenberg, D.; Gornea, R.; Graham, K.; Gratta, G.; Hughes, M.; Jewell, M. J.; Johnson, A.; Johnson, T. N.; Johnston, S.; Karelin, A.; Kaufman, L. J.; Killick, R.; Koffas, T.; Kravitz, S.; Krücken, R.; Kuchenkov, A.; Kumar, K. S.; Leonard, D. S.; Licciardi, C.; Lin, Y. H.; Ling, J.; MacLellan, R.; Marino, M. G.; Mong, B.; Moore, D.; Njoya, O.; Nelson, R.; Odian, A.; Ostrovskiy, I.; Piepke, A.; Pocar, A.; Prescott, C. Y.; Retière, F.; Rowson, P. C.; Russell, J. J.; Schubert, A.; Sinclair, D.; Smith, E.; Stekhanov, V.; Tarka, M.; Tolba, T.; Tsang, R.; Twelker, K.; Vuilleumier, J.-L.; Waite, A.; Walton, J.; Walton, T.; Weber, M.; Wen, L. J.; Wichoski, U.; Wood, J.; Yang, L.; Yen, Y.-R.; Zeldovich, O. Ya.

    2016-07-01

    The energy resolution of the EXO-200 detector is limited by electronics noise in the measurement of the scintillation response. Here we present a new technique to extract optimal scintillation energy measurements for signals split across multiple channels in the presence of correlated noise. The implementation of these techniques improves the energy resolution of the detector at the neutrinoless double beta decay Q-value from [1.9641 ± 0.0039]% to [1.5820 ± 0.0044]%.

  16. Precise response functions in all-electron methods: Application to the optimized-effective-potential approach

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2012-06-01

    The optimized-effective-potential method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Blügel, A. Görling, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.045105 83, 045105 (2011)] we showed that uneconomically large basis sets were required to obtain a smooth local potential without spurious oscillations within the full-potential linearized augmented-plane-wave method. This could be attributed to the slow convergence behavior of the density response function. In this paper, we derive an incomplete-basis-set correction for the response, which consists of two terms: (1) a correction that is formally similar to the Pulay correction in atomic-force calculations and (2) a numerically more important basis response term originating from the potential dependence of the basis functions. The basis response term is constructed from the solutions of radial Sternheimer equations in the muffin-tin spheres. With these corrections the local potential converges at much smaller basis sets, at much fewer states, and its construction becomes numerically very stable. We analyze the improvements for rock-salt ScN and report results for BN, AlN, and GaN, as well as the perovskites CaTiO3, SrTiO3, and BaTiO3. The incomplete-basis-set correction can be applied to other electronic-structure methods with potential-dependent basis sets and opens the perspective to investigate a broad spectrum of problems in theoretical solid-state physics that involve response functions.

  17. The Effects of Velocity Correlation Times on the Turbulent Amplification of Magnetic Energy

    NASA Astrophysics Data System (ADS)

    Chandran, Benjamin D. G.

    1997-06-01

    This paper extends the quasilinear theory of Kulsrud & Anderson to assess the effects of realistically long velocity correlation times on the turbulent amplification of a very weak magnetic field. A computer simulation is presented that tracks the growth of the magnetic energy in a turbulent plasma at a single point moving with the turbulent flow. The velocities are assumed to conform to the ideas of Kraichnan concerning Lagrangian correlation times, and are modeled as a set of randomly generated pulses chosen to reproduce the correct two-time Lagrangian correlation tensor. The model is simple computationally and can be used to calculate the growth rate of the magnetic energy for arbitrarily high magnetic Reynolds numbers. The simulations show that the magnetic energy grows roughly half as fast as predicted in the short correlation time approximation of Kulsrud & Anderson's quasilinear theory. In a separate analysis, the effects of nonzero correlation times are considered using an analytic method developed by van Kampen. The growth rate is expanded, roughly speaking, in powers of the correlation time divided by the time required for the energy to exponentiate once. The first two terms in the series are calculated. In themselves, these two terms do not exactly determine the growth rate, but they are consistent with the numerical results. The analytic treatment is included mostly for completeness and because it offers some physical understanding of the problem. The main conclusion of the paper is that velocity correlation times do not play an important role in the growth of the magnetic energy. As a result, Kulsrud & Anderson's short correlation time analysis of the spectrum of amplified small-scale fields should be approximately correct.

  18. Pressure-energy correlations and thermodynamic scaling in viscous Lennard-Jones liquids

    NASA Astrophysics Data System (ADS)

    Coslovich, D.; Roland, C. M.

    2009-01-01

    We use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen et al., Phys. Rev. Lett. 100, 015701 (2008)], the fluctuations in the two quantities are found to be strongly correlated, exhibiting a proportionality constant, Γ, numerically equal to one-third the slope of an inverse power law approximation to the intermolecular potential function. The correlation is stronger at higher densities, where interatomic separations are in the range where the inverse power law approximation is more accurate. These same liquids conform to thermodynamic scaling of their dynamics, with the scaling exponent equal to Γ. Thus, the properties of strong correlation between energy and pressure and thermodynamic scaling both reflect the ability of an inverse power law representation of the potential to capture interesting features of the dynamics of dense, highly viscous liquids.

  19. Construction of the energy matrix for complex atoms. Part V: Electrostatically correlated spin-orbit and electrostatically correlated hyperfine interactions

    NASA Astrophysics Data System (ADS)

    Elantkowska, Magdalena; Ruczkowski, Jarosław; Dembczyński, Jerzy

    2016-02-01

    The continuation of the previous series of papers related to the construction of the energy matrix for complex atoms is presented. The contributions from the second-order perturbation theory concerning electrostatically correlated spin-orbit interactions (CSO), as well as electrostatically correlated hyperfine interactions (CHFS) to the atomic structure of nlN, nlNn1l1^{N_1} and nlNn1l1^{N_1}n2l2^{N_2} configurations, are considered. This theory assumes that the electron excitation n0l0→ nl affects spin-orbit splitting and magnetic dipole and electric quadrupole hyperfine structure in the same way which will be discussed below. Part I of the series presented, in general terms, a method allowing the analysis of complex electronic systems. Parts II, III and IV provided a description of an electrostatic interaction up to second-order perturbation theory; they constitute the basis for the design of an efficient computer program package for large-scale calculations of accurate wave functions. Analyses presented in the entire series of our papers clearly demonstrate that obtaining the precise wave functions is impossible without considering the contribution from the second-order effects into fine and hyperfine atomic structure.

  20. Correlation of /sup 239/Pu thermal and fast reactor fission yields with neutron energy

    SciTech Connect

    Maeck, W.J.

    1981-10-01

    The relative isotopic abundances and the fisson yields for over 40 stable and long-lived fission products from /sup 239/Pu fast fission were evaluated to determine if the data could be correlated with neutron energy. Only mass spectrometric data were used in this study. For some nuclides changes of only a few percent in the relative isotopic abundance or the fission yields over the energy range of thermal to 1 MeV are easily discernable and significant; for others the data are too sparse and scattered to obtain a good correlation. The neutron energy index usedin this study is the /sup 150/Nd//sup 143/Nd isotopic ratio. The results of this correlation study compared to the US Evaluated Nuclear Data File (ENDF) fast fission yield compilation. Several discrepancies are noted and suggestions for future work are presented.

  1. Bond Functions and Core Correlation Energy Contributions To HeBe Potential

    NASA Astrophysics Data System (ADS)

    Shalabi, A. S.; Nour, E. M.; Abdel Halim, W. S.

    An empirical scheme for implementation of bond functions in heteronuclear diatomics is suggested and applied to HeBe using universal even-tempered functions. The effects of bond functions and core-correlation energy on the interaction potential of HeBe calculated at the uncorrelated (SCF) and correlated (MBPT and CC) levels are examined. The results confirm that an accuracy of sub μ Hartree level can be obtained using even-tempered functions with s-, p-, and d- symmetry and that bond functions of size {4s2p} for He and {6s3p} for Be recovers 100% of energy lowering obtained from the addition of 10d atom-centered functions to He and 13d atom centred functions to Be. The various treatments of the electron correlation, conclude that the system is interacting weakly with a well depth from 14.5-24.7 μEh at a separation near 9.1a0 compared with 20.7-25.5 μEh previously reported with a rather limited basis set. The most reliable well depth corrected for BSSE (19.0 μEh) was obtained at the CC-SD(T)level at separation of 8.71a0 taking into account the effects of bond functions and core correlation energy. Potential energy curves at the CC-SD(T) valence and CC-SD(T) valence + core correlation levels are analyzed in analytical forms in terms of exchange repulsion, induction and dispersion components.

  2. Self-interaction-free nonlocal correlation energy functional associated with a Jastrow function

    NASA Astrophysics Data System (ADS)

    Umezawa, Naoto; Austin, Brian; Lester, William A., Jr.

    2010-03-01

    We propose a self-interaction-free nonlocal correlation energy functional based on the transcorrelated method [1]. An effective Hamiltonian, Heff=1F H F, is derived from a similarity transformation with respect to a `Jastrow' correlation factor, F. The total energy is given by the expectation value of Heff with respect to a single Slater determinant. If a two-body Jastrow function is adopted, the resulting method resembles a Kohn-Sham density functional theory in which the correlation energy functional consists of two- and three-body interactions [2]. To simplify our calculations, we exclude the three-body terms and instead multiply the two-body term by an adjustable parameter that ensures convergence of the correlation energy to the exact limit for the homogeneous electron gas. The computational cost of the proposed method is comparable to the Hartree-Fock method. Moreover, the present correlation functional does not include self-interaction terms. The performance of this functional for various atoms and molecules will be presented. [1]S. F. Boys and N. C. Handy, Proc. Roy. Soc. A, 309, 209; 310, 43; 310, 63; 311, 309 (1969). [2] N. Umezawa and T. Chikyow, Phys. Rev. A 73, 062116 (2006).

  3. Searching for squeezed particle-antiparticle correlations in high-energy heavy-ion collisions

    SciTech Connect

    Padula, Sandra S.; Socolowski, O. Jr.

    2010-09-15

    Squeezed correlations of particle-antiparticle pairs were predicted to exist if the hadron masses were modified in the hot and dense medium formed in high-energy heavy-ion collisions. Although well-established theoretically, they have not yet been observed experimentally. We suggest here a clear method to search for such a signal by analyzing the squeezed correlation functions in terms of measurable quantities. We illustrate this suggestion for simulated {phi}{phi} pairs at the Relativistic Heavy Ion Collider (RHIC) energies.

  4. Accurate Complete Basis Set Extrapolation of Direct Random Phase Correlation Energies.

    PubMed

    Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn

    2015-08-11

    The direct random phase approximation (dRPA) is a promising way to obtain improvements upon the standard semilocal density functional results in many aspects of computational chemistry. In this paper, we address the slow convergence of the calculated dRPA correlation energy with the increase of the quality and size of the popular Gaussian-type Dunning's correlation consistent aug-cc-pVXZ split valence atomic basis set family. The cardinal number X controls the size of the basis set, and we use X = 3-6 in this study. It is known that even the very expensive X = 6 basis sets lead to large errors for the dRPA correlation energy, and thus complete basis set extrapolation is necessary. We study the basis set convergence of the dRPA correlation energies on a set of 65 hydrocarbon isomers from CH4 to C6H6. We calculate the iterative density fitted dRPA correlation energies using an efficient algorithm based on the CC-like form of the equations using the self-consistent HF orbitals. We test the popular inverse cubic, the optimized exponential, and inverse power formulas for complete basis set extrapolation. We have found that the optimized inverse power based extrapolation delivers the best energies. Further analysis showed that the optimal exponent depends on the molecular structure, and the most efficient two-point energy extrapolations that use X = 3 and 4 can be improved considerably by considering the atomic composition and hybridization states of the atoms in the molecules. Our results also show that the optimized exponents that yield accurate X = 3 and 4 extrapolated dRPA energies for atoms or small molecules might be inaccurate for larger molecules. PMID:26574475

  5. Information Content of the Low-Energy Electric Dipole Strength: Correlation Analysis

    SciTech Connect

    Reinhard, P.-G.; Nazarewicz, Witold

    2013-01-01

    Background: Recent experiments on the electric dipole (E1) polarizability in heavy nuclei have stimulated theoretical interest in the low-energy electric dipole strength, both isovector and isoscalar. Purpose: We study the information content carried by the electric dipole strength with respect to isovector and isoscalar indicators characterizing bulk nuclear matter and finite nuclei. To separate isoscalar and isovector modes, and low-energy strength and giant resonances, we analyze the E1 strength as a function of the excitation energy E and momentum transfer q. Methods: We use the self-consistent nuclear density functional theory with Skyrme energy density functionals, augmented by the random phase approximation, to compute the E1 strength and covariance analysis to assess correlations between observables. Calculations are performed for the spherical, doubly magic nuclei 208Pb and 132Sn. Results: We demonstrate that E1 transition densities in the low-energy region below the giant dipole resonance exhibit appreciable state dependence and multinodal structures, which are fingerprints of weak collectivity. The correlation between the accumulated low-energy strength and the symmetry energy is weak, and dramatically depends on the energy cutoff assumed. On the other hand, a strong correlation is predicted between isovector indicators and the accumulated isovector strength at E around 20 MeV and momentum transfer q 0.65 fm 1. Conclusions: Momentum- and coordinate-space patterns of the low-energy dipole modes indicate a strong fragmentation into individual particle-hole excitations. The global measure of low-energy dipole strength correlates poorly with the nuclear symmetry energy and other isovector characteristics. Consequently, our results do not support the suggestion that there exists a collective pygmy dipole resonance, which is a strong indicator of nuclear isovector properties. By considering nonzero values of momentum transfer, one can isolate individual

  6. Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

    NASA Astrophysics Data System (ADS)

    Fishman, Matthew; Zhuang, Houlong L.; Mathew, Kiran; Dirschka, William; Hennig, Richard G.

    2013-06-01

    Surface energies are important for predicting the shapes of nanocrystals and describing the faceting and roughening of surfaces. Copper surfaces are of particular interest in recent years since they are the preferred surfaces for growing graphene using chemical vapor deposition. In this study we calculate the surface energies of copper for the three low-index facets (111), (100), and (110) and one high-index facet, (210), using density-functional theory with both the local-density approximation and various parametrizations of the generalized-gradient approximation to the exchange-correlation functional. To assess the accuracy of the different functionals, we obtain the average surface energies of an isotropic crystal using a broken-bond model. We use this method, which can be generalized to other crystal structures, to compare calculated surface energies to experimental surface energies for fcc crystals. We find that the recent exchange-correlation functionals AM05 and PBEsol are the most accurate functionals for calculating the surface energies of copper. To determine how solvents affect the surface energies of copper, we perform calculations using a continuum solvation model. We find that aqueous solvation changes the overall magnitude of the surface energies only slightly but leads to more isotropic surface energies.

  7. Explicitly correlated wave functions for atoms and singly charged ions from Li through Sr: Variational and Diffusion Monte Carlo results

    NASA Astrophysics Data System (ADS)

    Buendía, E.; Gálvez, F. J.; Maldonado, P.; Sarsa, A.

    2014-11-01

    Total energies calculated from explicitly correlated wave functions for the ground state of the atoms Li to Sr and their singly charged anions and cations are obtained. Accurate all electron, non-relativistic Variational and Diffusion Monte Carlo energies are reported. The quality of the results, when comparing with exact estimations and experimental electron affinities and ionization potential is similar for all of the atoms studied. The parameterization of the explicitly correlated wave functions for all of the atomic systems studied is provided.

  8. Quantification of correlational selection on thermal physiology, thermoregulatory behavior, and energy metabolism in lizards

    PubMed Central

    Artacho, Paulina; Saravia, Julia; Ferrandière, Beatriz Decencière; Perret, Samuel; Le Galliard, Jean-François

    2015-01-01

    Phenotypic selection is widely accepted as the primary cause of adaptive evolution in natural populations, but selection on complex functional properties linking physiology, behavior, and morphology has been rarely quantified. In ectotherms, correlational selection on thermal physiology, thermoregulatory behavior, and energy metabolism is of special interest because of their potential coadaptation. We quantified phenotypic selection on thermal sensitivity of locomotor performance (sprint speed), thermal preferences, and resting metabolic rate in captive populations of an ectothermic vertebrate, the common lizard, Zootoca vivipara. No correlational selection between thermal sensitivity of performance, thermoregulatory behavior, and energy metabolism was found. A combination of high body mass and resting metabolic rate was positively correlated with survival and negatively correlated with fecundity. Thus, different mechanisms underlie selection on metabolism in lizards with small body mass than in lizards with high body mass. In addition, lizards that selected the near average preferred body temperature grew faster that their congeners. This is one of the few studies that quantifies significant correlational selection on a proxy of energy expenditure and stabilizing selection on thermoregulatory behavior. PMID:26380689

  9. Effect of partonic "wind" on charm quark correlations in high-energy nuclear collisions.

    PubMed

    Zhu, X; Xu, N; Zhuang, P

    2008-04-18

    In high-energy collisions, massive heavy quarks are produced back to back initially and they are sensitive to early dynamical conditions. The strong collective partonic wind from the fast expanding quark-gluon plasma created in high-energy nuclear collisions modifies the correlation pattern significantly. While the hot and dense medium in collisions at the BNL Relativistic Heavy Ion Collider (sqrt[_s{NN}]=200 GeV) can only smear the initial back-to-back D_D correlation, a clear and strong near side D_D correlation is expected at the CERN Large Hadron Collider (sqrt[_s{NN}]=5500 GeV). This is considered as a signature for the strongly coupled quark-gluon plasma. PMID:18518098

  10. Long range correlations in stochastic transport with energy and momentum conservation

    NASA Astrophysics Data System (ADS)

    Kundu, Anupam; Hirschberg, Ori; Mukamel, David

    2016-03-01

    We consider a simple one-dimensional stochastic model of heat transport which locally conserves both energy and momentum and which is coupled to heat reservoirs with different temperatures at its two ends. The steady state is analyzed and the model is found to obey the Fourier law with finite heat conductivity. In the infinite length limit, the steady state is described locally by an equilibrium Gibbs state. However finite size corrections to this local equilibrium state are present. We analyze these finite size corrections by calculating the on-site fluctuations of the momentum and the two point correlation of the momentum and energy. These correlations are long ranged and have scaling forms which are computed explicitly. We also introduce a multi-lane variant of the model in which correlations vanish in the steady state. The deviation from local equilibrium in this model as expressed in terms of the on-site momentum fluctuations is calculated in the large length limit.

  11. Suppression of back-to-back particle-antiparticle correlations in high-energy nuclear collisions

    SciTech Connect

    Knoll, Joern

    2011-04-15

    Analytical formulas are presented which provide quantitative estimates for the suppression of the anticipated back-to-back particle-antiparticle correlations in high-energy nuclear collisions, due to both the finite duration of the transition dynamics and the continuous freeze-out. They show that the effect is unlikely to be observed.

  12. Correlation of the highest-energy cosmic rays with the positions of nearby active galactic nuclei

    SciTech Connect

    Collaboration, The Pierre auger

    2007-12-01

    Data collected by the Pierre Auger Observatory provide evidence for anisotropy in the arrival directions of the cosmic rays with the highest energies, which are correlated with the positions of relatively nearby active galactic nuclei (AGN) [1]. The correlation has maximum significance for cosmic rays with energy greater than {approx} 6 x 10{sup 19} eV and AGN at a distance less than {approx} 75 Mpc. We have confirmed the anisotropy at a confidence level of more than 99% through a test with parameters specified a priori, using an independent data set. The observed correlation is compatible with the hypothesis that cosmic rays with the highest energies originate from extra-galactic sources close enough so that their flux is not significantly attenuated by interaction with the cosmic background radiation (the Greisen-Zatsepin-Kuzmin effect). The angular scale of the correlation observed is a few degrees, which suggests a predominantly light composition unless the magnetic fields are very weak outside the thin disk of our galaxy. Our present data do not identify AGN as the sources of cosmic rays unambiguously, and other candidate sources which are distributed as nearby AGN are not ruled out. We discuss the prospect of unequivocal identification of individual sources of the highest-energy cosmic rays within a few years of continued operation of the Pierre Auger Observatory.

  13. Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method

    SciTech Connect

    Jung, Yousung; Lochan, Rohini C.; Dutoi, Anthony D.; Head-Gordon, Martin

    2004-08-02

    A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite spin second order energy (SOS-MP2) yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the 5th order computational steps associated with MP2 theory, even without exploiting any spatial locality. A 4th order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given.

  14. Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation

    SciTech Connect

    Aggelen, Helen van; Department of Chemistry, Duke University, Durham, North Carolina 27708 ; Yang, Yang; Yang, Weitao

    2014-05-14

    Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA), a functional of occupied and virtual orbitals, has recently known a revival within the density functional theory community. Following up on an idea introduced in our recent communication [H. van Aggelen, Y. Yang, and W. Yang, Phys. Rev. A 88, 030501 (2013)], we formulate more general adiabatic connections for the correlation energy in terms of pairing matrix fluctuations described by the particle-particle (pp-) propagator. With numerical examples of the pp-RPA, the lowest-order approximation to the pp-propagator, we illustrate the potential of density functional approximations based on pairing matrix fluctuations. The pp-RPA is size-extensive, self-interaction free, fully anti-symmetric, describes the strong static correlation limit in H{sub 2}, and eliminates delocalization errors in H{sub 2}{sup +} and other single-bond systems. It gives surprisingly good non-bonded interaction energies – competitive with the ph-RPA – with the correct R{sup −6} asymptotic decay as a function of the separation R, which we argue is mainly attributable to its correct second-order energy term. While the pp-RPA tends to underestimate absolute correlation energies, it gives good relative energies: much better atomization energies than the ph-RPA, as it has no tendency to underbind, and reaction energies of similar quality. The adiabatic connection in terms of pairing matrix fluctuation paves the way for promising new density functional approximations.

  15. Statistical mechanics of a correlated energy landscape model for protein folding funnels

    NASA Astrophysics Data System (ADS)

    Plotkin, Steven S.; Wang, Jin; Wolynes, Peter G.

    1997-02-01

    In heteropolymers, energetic correlations exist due to polymeric constraints and the locality of interactions. Pair correlations in conjunction with the a priori specification of the existence of a particularly low energy state provide a method of introducing the aspect of minimal frustration to the energy landscapes of random heteropolymers. The resulting funneled landscape exhibits both a phase transition from a molten globule to a folded state, and the heteropolymeric glass transition in the globular state. We model the folding transition in the self-averaging regime, which together with a simple theory of collapse allows us to depict folding as a double-well free energy surface in terms of suitable reaction coordinates. Observed trends in barrier positions and heights with protein sequence length and thermodynamic conditions are discussed within the context of the model. We also discuss the new physics which arises from the introduction of explicitly cooperative many-body interactions, as might arise from sidechain packing and nonadditive hydrophobic forces.

  16. Correlation consistent basis sets for the atoms In–Xe

    SciTech Connect

    Mahler, Andrew; Wilson, Angela K.

    2015-02-28

    In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

  17. Correlation between {alpha}-Decay Energies of Superheavy Nuclei Involving the Effects of Symmetry Energy

    SciTech Connect

    Dong Jianmin; Zuo Wei; Scheid, Werner

    2011-07-01

    A formula for the relationship between the {alpha}-decay energies (Q values) of superheavy nuclei (SHN) is presented, which is composed of the effects of Coulomb energy and symmetry energy. It can be employed not only to validate the experimental observations and measurements to a large extent, but also to predict the Q values of heaviest SHN with a high accuracy generally which will be very useful for future experiments. Furthermore, the shell closures in superheavy region and the effect of the symmetry energy on the stability of SHN against {alpha} decay are discussed with the help of this formula.

  18. Correlation between α-decay energies of superheavy nuclei involving the effects of symmetry energy.

    PubMed

    Dong, Jianmin; Zuo, Wei; Scheid, Werner

    2011-07-01

    A formula for the relationship between the α-decay energies (Q values) of superheavy nuclei (SHN) is presented, which is composed of the effects of Coulomb energy and symmetry energy. It can be employed not only to validate the experimental observations and measurements to a large extent, but also to predict the Q values of heaviest SHN with a high accuracy generally which will be very useful for future experiments. Furthermore, the shell closures in superheavy region and the effect of the symmetry energy on the stability of SHN against α decay are discussed with the help of this formula. PMID:21797540

  19. Correlation between Dual-Energy and Perfusion CT in Patients with Hepatocellular Carcinoma.

    PubMed

    Gordic, Sonja; Puippe, Gilbert D; Krauss, Bernhard; Klotz, Ernst; Desbiolles, Lotus; Lesurtel, Mickaël; Müllhaupt, Beat; Pfammatter, Thomas; Alkadhi, Hatem

    2016-07-01

    Purpose To develop a dual-energy contrast media-enhanced computed tomographic (CT) protocol by using time-attenuation curves from previously acquired perfusion CT data and to evaluate prospectively the relationship between iodine enhancement metrics at dual-energy CT and perfusion CT parameters in patients with hepatocellular carcinoma (HCC). Materials and Methods Institutional review board and local ethics committee approval and written informed consent were obtained. The retrospective part of this study included the development of a dual-energy CT contrast-enhanced protocol to evaluate peak arterial enhancement of HCC in the liver on the basis of time-attenuation curves from previously acquired perfusion CT data in 20 patients. The prospective part of the study consisted of an intraindividual comparison of dual-energy CT and perfusion CT data in another 20 consecutive patients with HCC. Iodine density and iodine ratio (iodine attenuation of the lesion divided by iodine attenuation in the aorta) from dual-energy CT and arterial perfusion (AP), portal venous perfusion, and total perfusion (TP) from perfusion CT were compared. Pearson R and linear correlation coefficients were calculated for AP and iodine density, AP and iodine ratio, TP and iodine density, and TP and iodine ratio. Results The dual-energy CT protocol consisted of bolus tracking in the abdominal aorta (threshold, 150 HU; scan delay, 9 seconds). The strongest intraindividual correlations in HCCs were found between iodine density and AP (r = 0.75, P = .0001). Moderate correlations were found between iodine ratio and AP (r = 0.50, P = .023) and between iodine density and TP (r = 0.56, P = .011). No further significant correlations were found. The volume CT dose index (11.4 mGy) and dose-length product (228.0 mGy · cm) of dual-energy CT was lower than those of the arterial phase of perfusion CT (36.1 mGy and 682.3 mGy · cm, respectively). Conclusion A contrast-enhanced dual-energy CT protocol developed

  20. Thyroid hormones correlate with resting metabolic rate, not daily energy expenditure, in two charadriiform seabirds

    PubMed Central

    Elliott, Kyle H.; Welcker, Jorg; Gaston, Anthony J.; Hatch, Scott A.; Palace, Vince; Hare, James F.; Speakman, John R.; Anderson, W. Gary

    2013-01-01

    Summary Thyroid hormones affect in vitro metabolic intensity, increase basal metabolic rate (BMR) in the lab, and are sometimes correlated with basal and/or resting metabolic rate (RMR) in a field environment. Given the difficulty of measuring metabolic rate in the field—and the likelihood that capture and long-term restraint necessary to measure metabolic rate in the field jeopardizes other measurements—we examined the possibility that circulating thyroid hormone levels were correlated with RMR in two free-ranging bird species with high levels of energy expenditure (the black-legged kittiwake, Rissa tridactyla, and thick-billed murre, Uria lomvia). Because BMR and daily energy expenditure (DEE) are purported to be linked, we also tested for a correlation between thyroid hormones and DEE. We examined the relationships between free and bound levels of the thyroid hormones thyroxine (T4) and triiodothyronine (T3) with DEE and with 4-hour long measurements of post-absorptive and thermoneutral resting metabolism (resting metabolic rate; RMR). RMR but not DEE increased with T3 in both species; both metabolic rates were independent of T4. T3 and T4 were not correlated with one another. DEE correlated with body mass in kittiwakes but not in murres, presumably owing to the larger coefficient of variation in body mass during chick rearing for the more sexually dimorphic kittiwakes. We suggest T3 provides a good proxy for resting metabolism but not DEE in these seabird species. PMID:23789108

  1. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    NASA Astrophysics Data System (ADS)

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-01

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

  2. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    SciTech Connect

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.

  3. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    DOE PAGESBeta

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this report, we present a theoretical formalism to demonstrate themore » slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. In conclusion, we also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions« less

  4. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    SciTech Connect

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; Fleming, Graham R.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this report, we present a theoretical formalism to demonstrate the slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. In conclusion, we also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions

  5. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.

    PubMed

    Subotnik, Joseph E; Sodt, Alex; Head-Gordon, Martin

    2008-01-21

    Local coupled-cluster theory provides an algorithm for measuring electronic correlation quickly, using only the spatial locality of localized electronic orbitals. Previously, we showed [J. Subotnik et al., J. Chem. Phys. 125, 074116 (2006)] that one may construct a local coupled-cluster singles-doubles theory which (i) yields smooth potential energy surfaces and (ii) achieves near linear scaling. That theory selected which orbitals to correlate based only on the distances between the centers of different, localized orbitals, and the approximate potential energy surfaces were characterized as smooth using only visual identification. This paper now extends our previous algorithm in three important ways. First, locality is now based on both the distances between the centers of orbitals as well as the spatial extent of the orbitals. We find that, by accounting for the spatial extent of a delocalized orbital, one can account for electronic correlation in systems with some electronic delocalization using fast correlation methods designed around orbital locality. Second, we now enforce locality on not just the amplitudes (which measure the exact electron-electron correlation), but also on the two-electron integrals themselves (which measure the bare electron-electron interaction). Our conclusion is that we can bump integrals as well as amplitudes, thereby gaining a tremendous increase in speed and paradoxically increasing the accuracy of our LCCSD approach. Third and finally, we now make a rigorous definition of chemical smoothness as requiring that potential energy surfaces not support artificial maxima, minima, or inflection points. By looking at first and second derivatives from finite difference techniques, we demonstrate complete chemical smoothness of our potential energy surfaces (bumping both amplitudes and integrals). These results are significant both from a theoretical and from a computationally practical point of view. PMID:18205484

  6. Discovery of an Io-correlated energy source for Io's hot plasma torus

    NASA Astrophysics Data System (ADS)

    Sandel, B. R.; Broadfoot, A. L.

    1982-04-01

    Energy flowing into Io's hot plasma torus from a local-time correlated source and from an Io-related source are discussed, and a correlation of the brightness of the ansae of the torus with the apparent orbital phase of Io is reported. It is shown that the energy flows cause an azimuthal modulation of the brightness of the torus that is correlated with the position of Io, and the plasma downstream from Io is shown to be brighter in S III 685-A emission, which indicates a higher electron temperature. Differences in electron temperature inferred from spectral analyses account for all observed differences in brightness, implying that no change in the composition or density of the hot plasma occurs. The mechanism regulating the Io-related source is clearly distinct from the mechanism driving the local time source, although both draw on the same pool of energy, and the combination of the two sources is easily capable of supplying all the energy radiated by the torus.

  7. Correlates of University Students’ Soft and Energy Drink Consumption According to Gender and Residency

    PubMed Central

    Deliens, Tom; Clarys, Peter; De Bourdeaudhuij, Ilse; Deforche, Benedicte

    2015-01-01

    This study assessed personal and environmental correlates of Belgian university students’ soft and energy drink consumption and investigated whether these associations were moderated by gender or residency. Four hundred twenty-five university students completed a self-reported on-line questionnaire assessing socio-demographics, health status, soft and energy drink consumption, as well as personal and environmental factors related to soft and energy drink consumption. Multiple linear regression analyses were conducted. Students believing soft drink intake should be minimized (individual subjective norm), finding it less difficult to avoid soft drinks (perceived behavioral control), being convinced they could avoid soft drinks in different situations (self-efficacy), having family and friends who rarely consume soft drinks (modelling), and having stricter family rules about soft drink intake were less likely to consume soft drinks. Students showing stronger behavioral control, having stricter family rules about energy drink intake, and reporting lower energy drink availability were less likely to consume energy drinks. Gender and residency moderated several associations between psychosocial constructs and consumption. Future research should investigate whether interventions focusing on the above personal and environmental correlates can indeed improve university students’ beverage choices. PMID:26258790

  8. Correlates of University Students' Soft and Energy Drink Consumption According to Gender and Residency.

    PubMed

    Deliens, Tom; Clarys, Peter; De Bourdeaudhuij, Ilse; Deforche, Benedicte

    2015-08-01

    This study assessed personal and environmental correlates of Belgian university students' soft and energy drink consumption and investigated whether these associations were moderated by gender or residency. Four hundred twenty-five university students completed a self-reported on-line questionnaire assessing socio-demographics, health status, soft and energy drink consumption, as well as personal and environmental factors related to soft and energy drink consumption. Multiple linear regression analyses were conducted. Students believing soft drink intake should be minimized (individual subjective norm), finding it less difficult to avoid soft drinks (perceived behavioral control), being convinced they could avoid soft drinks in different situations (self-efficacy), having family and friends who rarely consume soft drinks (modelling), and having stricter family rules about soft drink intake were less likely to consume soft drinks. Students showing stronger behavioral control, having stricter family rules about energy drink intake, and reporting lower energy drink availability were less likely to consume energy drinks. Gender and residency moderated several associations between psychosocial constructs and consumption. Future research should investigate whether interventions focusing on the above personal and environmental correlates can indeed improve university students' beverage choices. PMID:26258790

  9. DOES GALACTIC MAGNETIC FIELD DISTURB THE CORRELATION OF THE HIGHEST ENERGY COSMIC RAYS WITH THEIR SOURCES?

    SciTech Connect

    Takami, Hajime; Sato, Katsuhiko

    2010-12-01

    The propagation trajectories of the highest energy cosmic rays (HECRs) are deflected by not only intergalactic magnetic field but also Galactic magnetic field (GMF). These magnetic fields can weaken the positive correlation between the arrival directions of HECRs and the positions of their sources. In order to explore the effect of GMF on the expected correlation, we simulate the arrival distribution of protons with energy above 6 x 10{sup 19} eV taking several GMF models into account, and then test the correlation between the protons and their sources assumed in the simulation. The dependence of the correlation signals on GMF models is also investigated. The correlation can be observed by accumulating {approx}200 protons in a half-hemisphere. The typical angular scale at which the positive signal of the correlation is maximized depends on the spiral component of the GMF model. That angular scale is {approx}5{sup 0} for bisymmetric spiral (BS) GMF models and {approx}7{sup 0} for axisymmetric spiral (AS) GMF models if the number density of HECR sources, n{sub s} , is {approx}10{sup -4} Mpc{sup -3}. An additional vertical (dipole) component of GMF affects these angular scales by 0.{sup 0}5-1{sup 0}. The difference between the correlation signal for the BS models and that for the AS models is prominent in the northern sky. The significance of the positive correlation depends on source distribution. The probability that the number of simulated HECR events correlating with sources is smaller than the number of random events correlating with the same sources by chance is much less than 10{sup -3} ({approx}3{sigma}) in almost all the source distributions with n{sub s} = 10{sup -4} Mpc{sup -3} for detection of under 200 protons, but {approx}10% of source distributions predict a chance probability more than 10{sup -3} in the AS GMF model. In addition, we also briefly discuss the effect of GMF for heavy-nuclei-dominated composition.

  10. Energy and daylighting: A correlation between quality of light and energy consciousness

    SciTech Connect

    Krug, N.

    1997-12-31

    Energy and Daylighting, an advanced topics graduate/professional elective has been established to help the student develop a deeper understanding of Architectural Daylighting, Energy Conserving Design, and Material/Construction/Methods through direct application. After a brief survey of the principles and applications of current and developing attitudes and techniques in energy conservation and natural lighting strategies is conducted (in order to build upon previous courses), an extensive exercise follows which allows the student the opportunity for direct applications. Both computer modeling/analysis and physical modeling (light box simulation with photographic documentation) are employed to focus attention on the interrelationships between natural lighting and passive energy conserving design--all within the context of establishing environmental (interior) quality and (exterior) design direction. As a result, students broaden their understanding of natural light and energy conservation as design tools; the importance of environmental responsibility, both built and natural environments; and using computer analysis as a design tool. This presentation centers around the activities and results obtained from explorations into Energy and Daylighting. Discussion will highlight the course objectives, the methodology involved in the studies, specific requirements and means of evaluation, a slide show of befores and afters (results), and a retrospective look at the course`s value, as well as future directions and implications.

  11. Precipitation correlation between convective available potential energy, convective inhibition and saturation fraction in middle latitudes

    NASA Astrophysics Data System (ADS)

    Barkiđija, Sanda; Fuchs, Željka

    2013-04-01

    Saturation fraction (SF), convective inhibition (CIN) and convective available potential energy (CAPE) are discussed to see with which of these parameters' precipitation rate is better correlated in the middle latitudes. The study is based on measurements from 20 European stations for the period of 1972-2009. We also use the results of the Global Forecasting System (GFS) model to see how mentioned parameters behave in numerical models. Our research results indicate that CAPE is not a good measure of precipitation rate for all latitudes, although, in model results, CAPE and precipitation rate are found to be better correlated for middle latitudes then in higher latitudes and tropical regions. The best correlation with precipitation rate in middle latitudes is one with SF. Our results suggest that moisture is underestimated in numerical models for middle latitudes and encourage further work in including SF or similar parameter into precipitation parameterization in addition to the current one.

  12. On The Origin Of High Energy Correlations in Gamma-ray Bursts

    SciTech Connect

    Kocevski, Daniel

    2012-04-03

    I investigate the origin of the observed correlation between a gamma-ray burst's {nu}F{sub {nu}} spectral peak E{sub pk} and its isotropic equivalent energy E{sub iso} through the use of a population synthesis code to model the prompt gamma-ray emission from GRBs. By using prescriptions for the distribution of prompt spectral parameters as well as the population's luminosity function and co-moving rate density, I generate a simulated population of GRBs and examine how bursts of varying spectral properties and redshift would appear to a gamma-ray detector here on Earth. I find that a strong observed correlation can be produced between the source frame Epk and Eiso for the detected population despite the existence of only a weak and broad correlation in the original simulated population. The energy dependance of a gamma-ray detector's flux-limited detection threshold acts to produce a correlation between the source frame E{sub pk} and E{sub iso} for low luminosity GRBs, producing the left boundary of the observed correlation. Conversely, very luminous GRBs are found at higher redshifts than their low luminosity counterparts due to the standard Malquest bias, causing bursts in the low E{sub pk}, high E{sub iso} regime to go undetected because their E{sub pk} values would be redshifted to energies at which most gamma-ray detectors become less sensitive. I argue that it is this previously unexamined effect which produces the right boundary of the observed correlation. Therefore, the origin of the observed correlation is a complex combination of the instrument's detection threshold, the intrinsic cutoff in the GRB luminosity function, and the broad range of redshifts over which GRBs are detected. Although the GRB model presented here is a very simplified representation of the complex nature of GRBs, these simulations serve to demonstrate how selection effects caused by a combination of instrumental sensitivity and the cosmological nature of an astrophysical population

  13. Low-energy pion double charge exchange and nucleon-nucleon correlations in nuclei

    SciTech Connect

    Leitch, M.J.

    1989-01-01

    Recent measurements of pion double-charge exchange (DCX) at energies 20 to 70 MeV are providing a new means for studying nucleon-nucleon correlations in nuclei. At these energies the nucleus is relatively transparent, allowing simpler theoretical models to be used in interpreting the data and leading to a clearer picture. Also the contribution to DCX of sequential charge-exchange scattering through the intermediate analog state is suppressed near 50 MeV and transitions through non-analog intermediate states become very important. Recent theoretical studies by several groups have shown that while transitions through the analog route involve relatively long nucleon-nucleon distances, those through non-analog intermediate states obtain nearly half their strength from nucleon pairs with less than 1 fermi separation. Thus DCX near 50 MeV is an excellent way to study short-range nucleon-nucleon correlations. 31 refs., 29 figs., 4 tabs.

  14. Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation

    NASA Astrophysics Data System (ADS)

    Maggio, Emanuele; Kresse, Georg

    2016-06-01

    The correlation energy of the homogeneous electron gas is evaluated by solving the Bethe-Salpeter equation (BSE) beyond the Tamm-Dancoff approximation for the electronic polarization propagator. The BSE is expected to improve on the random-phase approximation, owing to the inclusion of exchange diagrams. For instance, since the BSE reduces in second order to Møller-Plesset perturbation theory, it is self-interaction free in second order. Results for the correlation energy are compared with quantum Monte Carlo benchmarks and excellent agreement is observed. For low densities, however, we find imaginary eigenmodes in the polarization propagator. To avoid the occurrence of imaginary eigenmodes, an approximation to the BSE kernel is proposed that allows us to completely remove this issue in the low-electron-density region. We refer to this approximation as the random-phase approximation with screened exchange (RPAsX). We show that this approximation even slightly improves upon the standard BSE kernel.

  15. Correlation of the highest energy cosmic rays with nearby extragalactic objects

    SciTech Connect

    Abraham, J.; Abreu, P.; Aglietta, M.; Aguirre, C.; Allard, D.; Allekotte, I.; Allen, J.; Allison, P.; Alvarez, C.; Alvarez-Muniz, J.; Ambrosio, M.; /Balseiro Inst., San Carlos de Bariloche /Buenos Aires, CONICET /CNEA, Buenos Aires /Pierre Auger Observ. /La Plata U. /Natl. Tech. U., San Rafael /Adelaide U. /Catholic U. of Bolivia, La Paz /Bolivia U. /Rio de Janeiro, CBPF /Sao Paulo U.

    2007-11-01

    Using data collected at the Pierre Auger Observatory during the past 3.7 years, we demonstrate that there is a correlation between the arrival directions of cosmic rays with energy above {approx} 6 x 10{sup 19} eV and the positions of active galactic nuclei (AGN) lying within {approx} 75 Mpc. We reject the hypothesis of an isotropic distribution of these cosmic rays at over 99% confidence level from a prescribed a priori test. The correlation we observe is compatible with the hypothesis that the highest energy particles originate from nearby extragalactic sources whose flux has not been significantly reduced by interaction with the cosmic background radiation. AGN or objects having a similar spatial distribution are possible sources.

  16. Wave energy level and geographic setting correlate with Florida beach water quality.

    PubMed

    Feng, Zhixuan; Reniers, Ad; Haus, Brian K; Solo-Gabriele, Helena M; Kelly, Elizabeth A

    2016-03-15

    Many recreational beaches suffer from elevated levels of microorganisms, resulting in beach advisories and closures due to lack of compliance with Environmental Protection Agency guidelines. We conducted the first statewide beach water quality assessment by analyzing decadal records of fecal indicator bacteria (enterococci and fecal coliform) levels at 262 Florida beaches. The objectives were to depict synoptic patterns of beach water quality exceedance along the entire Florida shoreline and to evaluate their relationships with wave condition and geographic location. Percent exceedances based on enterococci and fecal coliform were negatively correlated with both long-term mean wave energy and beach slope. Also, Gulf of Mexico beaches exceeded the thresholds significantly more than Atlantic Ocean ones, perhaps partially due to the lower wave energy. A possible linkage between wave energy level and water quality is beach sand, a pervasive nonpoint source that tends to harbor more bacteria in the low-wave-energy environment. PMID:26892203

  17. Energy scan of correlations in p+p and Be+Be from NA61/SHINE

    NASA Astrophysics Data System (ADS)

    Seryakov, A.

    2016-01-01

    The existence of the critical point (CP) of strongly interacting matter is still an open problem. An extensive strong interactions program including a search of the CP and the study of the onset of deconfinement was started by the NA61/SHINE experiment at the CERN SPS. A two dimensional scan of the phase diagram is performed to search for the CP and to shed light on the phase transition region. This program includes studies of hadron production in proton- proton, proton-nucleus and nucleus-nucleus interactions measured in a wide range of colliding energy and system size. Correlations between various observables measured at midrapidity as well as in separated rapidity intervals are considered as additional and sensitive tools of this phase diagram scan. We present NA61/SHINE results of studies of energy dependence of two- particle correlations of pseudo-rapidity and azimuthal angle in p+p collisions at the SPS and the first results on correlations between multiplicity and mean transverse momentum in 7Be + 9Be collisions at 150A GeV/c obtained for separated pseudo-rapidity intervals (so called long-range correlations). Comparison with data calculations using the EPOS 1.99 model are also discussed.

  18. High-energy spin-density-wave correlated fluctuations in paramagnetic Cr + 5 at. % V

    SciTech Connect

    Werner, S.A.; Fawcett, E.; Elmiger, M.W.; Shirane, G.

    1992-11-01

    Measurements of the magnetic fluctuations, termed spin-density-wave (SDW) paramagnons, in the nearly antiferromagnetic alloy Cr + 5 at.%V are extended up in energy to about 80 MeV. These fluctuating spin-spin correlations occur at incommensurate positions, corresponding to the SDW wavevector Q. Their characteristic energy is at least an order of magnitude larger than that of the magnetic fluctuations seen in the paramagnetic phase of pure Cr, but their intensity is more than two orders of magnitude smaller. We find that the dynamic susceptibility decreases by about 50% between temperature T = 10K and 300K.

  19. High-energy spin-density-wave correlated fluctuations in paramagnetic Cr + 5 at. % V

    SciTech Connect

    Werner, S.A. . Dept. of Physics); Fawcett, E. . Dept. of Physics); Elmiger, M.W.; Shirane, G. )

    1992-01-01

    Measurements of the magnetic fluctuations, termed spin-density-wave (SDW) paramagnons, in the nearly antiferromagnetic alloy Cr + 5 at.%V are extended up in energy to about 80 MeV. These fluctuating spin-spin correlations occur at incommensurate positions, corresponding to the SDW wavevector Q. Their characteristic energy is at least an order of magnitude larger than that of the magnetic fluctuations seen in the paramagnetic phase of pure Cr, but their intensity is more than two orders of magnitude smaller. We find that the dynamic susceptibility decreases by about 50% between temperature T = 10K and 300K.

  20. Energy deposition of heavy ions in the regime of strong beam-plasma correlations.

    PubMed

    Gericke, D O; Schlanges, M

    2003-03-01

    The energy loss of highly charged ions in dense plasmas is investigated. The applied model includes strong beam-plasma correlation via a quantum T-matrix treatment of the cross sections. Dynamic screening effects are modeled by using a Debye-like potential with a velocity dependent screening length that guarantees the known low and high beam velocity limits. It is shown that this phenomenological model is in good agreement with simulation data up to very high beam-plasma coupling. An analysis of the stopping process shows considerably longer ranges and a less localized energy deposition if strong coupling is treated properly. PMID:12689203

  1. Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

    PubMed

    Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

    2012-11-13

    The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed. PMID:26605574

  2. Correlation of size, velocity, and autonomous phase of a plasmoid in atmosphere with the dissipated energy

    NASA Astrophysics Data System (ADS)

    Fantz, U.; Friedl, R.; Briefi, S.

    2015-05-01

    The visual properties of a large plasmoid rising from a water container into the air for up to 450 ms are brought into correlation with the total energy dissipated into the system, and, in particular, with the energy used for plasma generation. The latter parameters are deduced from the time-resolved discharge current and voltage of the capacitor bank which is used as energy supply. By varying the experimental parameters, the energy dissipated to the system varies between 5 kJ and 30 kJ from which 10% to 30% is transferred to the plasma. Clear correlations are obtained for the size of the plasmoid changing from 15 cm to 35 cm in width, the ascent velocity ranging from 1 m/s to 2 m/s, and the rising height for which up to 85 cm is measured. For the relation of the autonomous phase with the energy transferred to the plasma, two trends are observed: 450 ms duration is achieved in maximum with the present setup being almost independent on the electrode gap, the voltage-on time, the water conductivity, or the type of salt dissolved in the water. On the other hand, an almost linear dependence is obtained by changing the capacitance.

  3. Socioecological correlates of energy balance using urinary C-peptide measurements in wild female mountain gorillas.

    PubMed

    Grueter, Cyril C; Deschner, Tobias; Behringer, Verena; Fawcett, Katie; Robbins, Martha M

    2014-03-29

    Maintaining a balanced energy budget is important for survival and reproduction, but measuring energy balance in wild animals has been fraught with difficulties. Female mountain gorillas are interesting subjects to examine environmental correlates of energy balance because their diet is primarily herbaceous vegetation, their food supply shows little seasonal variation and is abundant, yet they live in cooler, high-altitude habitats that may bring about energetic challenges. Social and reproductive parameters may also influence energy balance. Urinary C-peptide (UCP) has emerged as a valuable non-invasive biomarker of energy balance in primates. Here we use this method to investigate factors influencing energy balance in mountain gorillas of the Virunga Volcanoes, Rwanda. We examined a range of socioecological variables on energy balance in adult females in three groups monitored by the Karisoke Research Center over nine months. Three variables had significant effects on UCP levels: habitat (highest levels in the bamboo zone), season (highest levels in November during peak of the bamboo shoot availability) and day time (gradually increasing from early morning to early afternoon). There was no significant effect of reproductive state and dominance rank. Our study indicates that even in species that inhabit an area with a seemingly steady food supply, ecological variability can have pronounced effects on female energy balance. PMID:24472322

  4. Proceedings of RIKEN BNL Resarch Center Workshop: Fluctuations, Correlations and RHIC Low Energy Runs

    SciTech Connect

    Karsch, F.; Kojo, T.; Mukherjee, S.; Stephanov, M.; Xu, N.

    2011-10-27

    Most of our visible universe is made up of hadronic matter. Quantum Chromodynamics (QCD) is the theory of strong interaction that describes the hadronic matter. However, QCD predicts that at high enough temperatures and/or densities ordinary hadronic matter ceases to exist and a new form of matter is created, the so-called Quark Gluon Plasma (QGP). Non-perturbative lattice QCD simulations shows that for high temperature and small densities the transition from the hadronic to the QCD matter is not an actual phase transition, rather it takes place via a rapid crossover. On the other hand, it is generally believed that at zero temperature and high densities such a transition is an actual first order phase transition. Thus, in the temperature-density phase diagram of QCD, the first order phase transition line emanating from the zero temperature high density region ends at some higher temperature where the transition becomes a crossover. The point at which the first order transition line turns into a crossover is a second order phase transition point belonging to three dimensional Ising universality class. This point is known as the QCD Critical End Point (CEP). For the last couple of years the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory has been performing experiments at lower energies in search of the elusive QCD CEP. In general critical behaviors are manifested through appearance of long range correlations and increasing fluctuations associated with the presence of mass-less modes in the vicinity of a second order phase transition. Experimental signatures of the CEP are likely to be found in observables related to fluctuations and correlations. Thus, one of the major focuses of the RHIC low energy scan program is to measure various experimental observables connected to fluctuations and correlations. On the other hand, with the start of the RHIC low energy scan program, a flurry of activities are taking place to provide solid theoretical

  5. Pressure-energy correlations in liquids. IV. ``Isomorphs'' in liquid phase diagrams

    NASA Astrophysics Data System (ADS)

    Gnan, Nicoletta; Schrøder, Thomas B.; Pedersen, Ulf R.; Bailey, Nicholas P.; Dyre, Jeppe C.

    2009-12-01

    This paper is the fourth in a series devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids where virial and potential energy correlate better than 90% in their thermal equilibrium fluctuations in the N V T ensemble. For such liquids we here introduce the concept of "isomorphic" curves in the phase diagram. A number of thermodynamic, static, and dynamic isomorph invariants are identified. These include the excess entropy, the isochoric specific heat, reduced-unit static and dynamic correlation functions, as well as reduced-unit transport coefficients. The dynamic invariants apply for both Newtonian and Brownian dynamics. It is shown that after a jump between isomorphic state points the system is instantaneously in thermal equilibrium; consequences of this for generic aging experiments are discussed. Selected isomorph predictions are validated by computer simulations of the Kob-Andersen binary Lennard-Jones mixture, which is a strongly correlating liquid. The final section of the paper relates the isomorph concept to phenomenological melting rules, Rosenfeld's excess entropy scaling, Young and Andersen's approximate scaling principle, and the two-order parameter maps of Debenedetti and co-workers. This section also shows how the existence of isomorphs implies an "isomorph filter" for theories for the non-Arrhenius temperature dependence of viscous liquids' relaxation time, and it explains isochronal superposition for strongly correlating viscous liquids.

  6. Correlation between surface free energy and anchoring energy of 6CHBT on polyimide surface

    NASA Astrophysics Data System (ADS)

    Borycki, Jerzy; Okulska-Bozek, Malgorzata; Kedzierski, Jerzy; Kojdecki, Marek A.

    2002-06-01

    Polyimides were prepared in the classical two-step method via poly(amic acids). Poly(amic acids) were obtained from 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), 4,4'- (hexafluoroisopropylidene)diphthalic anhydride (6FDA), pyromellitic dianhydride (PMDA), 3,3',4,4'- diphenylsulfonetetracarboxylic dianhydride (DSDA), 4,4'- oxydiphthalic anhydride (ODPA) and amines 4,4'-oxydianiline (ODA), 1,3-phenylenediamine (MPD), 1,4-phenylenediamine (PPD), 4,4'-diaminodiphenylmethane (MDA), 4,4'- ethylenedianiline (DAB), 2,4,6-trimethyl-1,3- phenylenediamine (TMPD), 4-methyl-1,3-phenylenediamine (MMPD) and 2,3,5,6-tetramethyl-1,4-phenylenediamine (DAD) in dimethylformamide. The indium tin oxide (ITO)-glass plates were spin-coated with the poly(amic acids) solutions and dried. A thermal imidization process was then carried out at 250 degree(s)C for 4 h. In this study the anchoring energies of 6CHBT molecules were evaluated on rubbing aligning layers of PI films. The polar anchoring energy coefficient was determined by wedge cell method. The surface free energy and its components of polyimide layers were determined by measuring the contact angles of water, ethylene glycol, formamide and diiodomethane drops on the rubbing polymer surfaces. The Lifshitz-van der Waals and acidic-basic components of surface free energies were found from van Oss equation.

  7. Water-Energy Correlations: Analysis of Water Technologies, Processes and Systems in Rural and Urban India

    NASA Astrophysics Data System (ADS)

    Murumkar, A. R.; Gupta, S.; Kaurwar, A.; Satankar, R. K.; Mounish, N. K.; Pitta, D. S.; Virat, J.; Kumar, G.; Hatte, S.; Tripathi, R. S.; Shedekar, V.; George, K. J.; Plappally, A. K.

    2015-12-01

    In India, the present value of water, both potable and not potable, bears no relation to the energy of water production. However, electrical energy spent on ground water extraction alone is equivalent to the nation's hydroelectric capacity of 40.1 GWh. Likewise, desalinating 1m3 water of the Bay of Bengal would save three times the energy for potable ground water extraction along the coast of the Bay. It is estimated that every second woman in rural India expends 0.98 kWhe/m3/d for bringing water for household needs. Yet, the water-energy nexus remains to be a topic which is gravely ignored. This is largely caused by factors such as lack of awareness, defective public policies, and intrusive cultural practices. Furthermore, there are instances of unceasing dereliction towards water management and maintenance of the sparsely distributed water and waste water treatment plants across the country. This pollutes the local water across India apart from other geogenic impurities. Additionally, product aesthetics and deceptive advertisements take advantage of the abulia generated by users' ignorance of technical specifications of water technologies and processes in mismanagement of water use. Accordingly, urban residents are tempted to expend on energy intensive water technologies at end use. This worsens the water-energy equation at urban households. Cooking procedures play a significant role in determining the energy expended on water at households. The paper also evaluates total energy expense involved in cultivating some major Kharif and Rabi crops. Manual and traditional agricultural practices are more prominent than mechanized and novel agricultural techniques. The specific energy consumption estimate for different water technologies will help optimize energy expended on water in its life cycles. The implication of the present study of water-energy correlation will help plan and extend water management infrastructure at different locations across India.

  8. Efficient energy transfer in light-harvesting systems, I: optimal temperature, reorganization energy and spatial-temporal correlations

    NASA Astrophysics Data System (ADS)

    Wu, Jianlan; Liu, Fan; Shen, Young; Cao, Jianshu; Silbey, Robert J.

    2010-10-01

    Understanding the mechanisms of efficient and robust energy transfer in light-harvesting systems provides new insights for the optimal design of artificial systems. In this paper, we use the Fenna-Matthews-Olson (FMO) protein complex and phycocyanin 645 (PC 645) to explore the general dependence on physical parameters that help maximize the efficiency and maintain its stability. With the Haken-Strobl model, the maximal energy transfer efficiency (ETE) is achieved under an intermediate optimal value of dephasing rate. To avoid the infinite temperature assumption in the Haken-Strobl model and the failure of the Redfield equation in predicting the Forster rate behavior, we use the generalized Bloch-Redfield (GBR) equation approach to correctly describe dissipative exciton dynamics, and we find that maximal ETE can be achieved under various physical conditions, including temperature, reorganization energy and spatial-temporal correlations in noise. We also identify regimes of reorganization energy where the ETE changes monotonically with temperature or spatial correlation and therefore cannot be optimized with respect to these two variables.

  9. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

    SciTech Connect

    Peterson, K.A. ); Dunning, T.H. Jr. )

    1995-02-01

    The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF)[sub 2] at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are [ital D][sub [ital e

  10. Beam Energy Dependence of the Third Harmonic of Azimuthal Correlations in Au +Au Collisions at RHIC

    NASA Astrophysics Data System (ADS)

    Adamczyk, L.; Adkins, J. K.; Agakishiev, G.; Aggarwal, M. M.; Ahammed, Z.; Alekseev, I.; Aparin, A.; Arkhipkin, D.; Aschenauer, E. C.; Attri, A.; Averichev, G. S.; Bai, X.; Bairathi, V.; Bellwied, R.; Bhasin, A.; Bhati, A. K.; Bhattarai, P.; Bielcik, J.; Bielcikova, J.; Bland, L. C.; Bordyuzhin, I. G.; Bouchet, J.; Brandenburg, J. D.; Brandin, A. V.; Bunzarov, I.; Butterworth, J.; Caines, H.; Calderón de la Barca Sánchez, M.; Campbell, J. M.; Cebra, D.; Chakaberia, I.; Chaloupka, P.; Chang, Z.; Chatterjee, A.; Chattopadhyay, S.; Chen, J. H.; Chen, X.; Cheng, J.; Cherney, M.; Christie, W.; Contin, G.; Crawford, H. J.; Das, S.; De Silva, L. C.; Debbe, R. R.; Dedovich, T. G.; Deng, J.; Derevschikov, A. A.; di Ruzza, B.; Didenko, L.; Dilks, C.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Du, C. M.; Dunkelberger, L. E.; Dunlop, J. C.; Efimov, L. G.; Engelage, J.; Eppley, G.; Esha, R.; Evdokimov, O.; Eyser, O.; Fatemi, R.; Fazio, S.; Federic, P.; Fedorisin, J.; Feng, Z.; Filip, P.; Fisyak, Y.; Flores, C. E.; Fulek, L.; Gagliardi, C. A.; Garand, D.; Geurts, F.; Gibson, A.; Girard, M.; Greiner, L.; Grosnick, D.; Gunarathne, D. S.; Guo, Y.; Gupta, S.; Gupta, A.; Guryn, W.; Hamad, A. I.; Hamed, A.; Haque, R.; Harris, J. W.; He, L.; Heppelmann, S.; Heppelmann, S.; Hirsch, A.; Hoffmann, G. W.; Horvat, S.; Huang, T.; Huang, X.; Huang, B.; Huang, H. Z.; Huck, P.; Humanic, T. J.; Igo, G.; Jacobs, W. W.; Jang, H.; Jentsch, A.; Jia, J.; Jiang, K.; Judd, E. G.; Kabana, S.; Kalinkin, D.; Kang, K.; Kauder, K.; Ke, H. W.; Keane, D.; Kechechyan, A.; Khan, Z. H.; Kikoła, D. P.; Kisel, I.; Kisiel, A.; Kochenda, L.; Koetke, D. D.; Kosarzewski, L. K.; Kraishan, A. F.; Kravtsov, P.; Krueger, K.; Kumar, L.; Lamont, M. A. C.; Landgraf, J. M.; Landry, K. D.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, J. H.; Li, X.; Li, C.; Li, X.; Li, Y.; Li, W.; Lin, T.; Lisa, M. A.; Liu, F.; Ljubicic, T.; Llope, W. J.; Lomnitz, M.; Longacre, R. S.; Luo, X.; Ma, R.; Ma, G. L.; Ma, Y. G.; Ma, L.; Magdy, N.; Majka, R.; Manion, A.; Margetis, S.; Markert, C.; Matis, H. S.; McDonald, D.; McKinzie, S.; Meehan, K.; Mei, J. C.; Minaev, N. G.; Mioduszewski, S.; Mishra, D.; Mohanty, B.; Mondal, M. M.; Morozov, D. A.; Mustafa, M. K.; Nandi, B. K.; Nasim, Md.; Nayak, T. K.; Nigmatkulov, G.; Niida, T.; Nogach, L. V.; Noh, S. Y.; Novak, J.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Oh, K.; Okorokov, V. A.; Olvitt, D.; Page, B. S.; Pak, R.; Pan, Y. X.; Pandit, Y.; Panebratsev, Y.; Pawlik, B.; Pei, H.; Perkins, C.; Pile, P.; Pluta, J.; Poniatowska, K.; Porter, J.; Posik, M.; Poskanzer, A. M.; Pruthi, N. K.; Putschke, J.; Qiu, H.; Quintero, A.; Ramachandran, S.; Raniwala, S.; Raniwala, R.; Ray, R. L.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Ruan, L.; Rusnak, J.; Rusnakova, O.; Sahoo, N. R.; Sahu, P. K.; Sakrejda, I.; Salur, S.; Sandweiss, J.; Sarkar, A.; Schambach, J.; Scharenberg, R. P.; Schmah, A. M.; Schmidke, W. B.; Schmitz, N.; Seger, J.; Seyboth, P.; Shah, N.; Shahaliev, E.; Shanmuganathan, P. V.; Shao, M.; Sharma, A.; Sharma, B.; Sharma, M. K.; Shen, W. Q.; Shi, Z.; Shi, S. S.; Shou, Q. Y.; Sichtermann, E. P.; Sikora, R.; Simko, M.; Singha, S.; Skoby, M. J.; Smirnov, N.; Smirnov, D.; Solyst, W.; Song, L.; Sorensen, P.; Spinka, H. M.; Srivastava, B.; Stanislaus, T. D. S.; Stepanov, M.; Stock, R.; Strikhanov, M.; Stringfellow, B.; Sumbera, M.; Summa, B.; Sun, Z.; Sun, X. M.; Sun, Y.; Surrow, B.; Svirida, D. N.; Tang, Z.; Tang, A. H.; Tarnowsky, T.; Tawfik, A.; Thäder, J.; Thomas, J. H.; Timmins, A. R.; Tlusty, D.; Todoroki, T.; Tokarev, M.; Trentalange, S.; Tribble, R. E.; Tribedy, P.; Tripathy, S. K.; Tsai, O. D.; Ullrich, T.; Underwood, D. G.; Upsal, I.; Van Buren, G.; van Nieuwenhuizen, G.; Vandenbroucke, M.; Varma, R.; Vasiliev, A. N.; Vertesi, R.; Videbæk, F.; Vokal, S.; Voloshin, S. A.; Vossen, A.; Wang, F.; Wang, G.; Wang, J. S.; Wang, H.; Wang, Y.; Wang, Y.; Webb, G.; Webb, J. C.; Wen, L.; Westfall, G. D.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, Y.; Xiao, Z. G.; Xie, W.; Xie, G.; Xin, K.; Xu, Y. F.; Xu, Q. H.; Xu, N.; Xu, H.; Xu, Z.; Xu, J.; Yang, S.; Yang, Y.; Yang, Y.; Yang, C.; Yang, Y.; Yang, Q.; Ye, Z.; Ye, Z.; Yepes, P.; Yi, L.; Yip, K.; Yoo, I.-K.; Yu, N.; Zbroszczyk, H.; Zha, W.; Zhang, X. P.; Zhang, Y.; Zhang, J.; Zhang, J.; Zhang, S.; Zhang, S.; Zhang, Z.; Zhang, J. B.; Zhao, J.; Zhong, C.; Zhou, L.; Zhu, X.; Zoulkarneeva, Y.; Zyzak, M.; STAR Collaboration

    2016-03-01

    We present results from a harmonic decomposition of two-particle azimuthal correlations measured with the STAR detector in Au +Au collisions for energies ranging from √{sN N }=7.7 to 200 GeV. The third harmonic v32{2 }=⟨cos 3 (ϕ1-ϕ2)⟩ , where ϕ1-ϕ2 is the angular difference in azimuth, is studied as a function of the pseudorapidity difference between particle pairs Δ η =η1-η2 . Nonzero v32{2 } is directly related to the previously observed large-Δ η narrow-Δ ϕ ridge correlations and has been shown in models to be sensitive to the existence of a low viscosity quark gluon plasma phase. For sufficiently central collisions, v32{2 } persist down to an energy of 7.7 GeV, suggesting that quark gluon plasma may be created even in these low energy collisions. In peripheral collisions at these low energies, however, v32{2 } is consistent with zero. When scaled by the pseudorapidity density of charged-particle multiplicity per participating nucleon pair, v32{2 } for central collisions shows a minimum near √{sN N }=20 GeV .

  11. Extended self-energy functional approach for strongly correlated lattice bosons in the superfluid phase

    SciTech Connect

    Arrigoni, Enrico; Knap, Michael; Linden, Wolfgang von der

    2011-07-01

    Among the various numerical techniques to study the physics of strongly correlated quantum many-body systems, the self-energy functional approach (SFA) has become increasingly important. In its previous form, however, SFA is not applicable to Bose-Einstein condensation or superfluidity. In this paper, we show how to overcome this shortcoming. To this end, we identify an appropriate quantity, which we term D, that represents the correlation correction of the condensate order parameter, as it does the self-energy for Green's function. An appropriate functional is derived, which is stationary at the exact physical realization of D and of the self-energy. Its derivation is based on a functional-integral representation of the grand potential followed by an appropriate sequence of Legendre transformations. The approach is not perturbative and, therefore, applicable to a wide range of models with local interactions. We show that the variational cluster approach based on the extended self-energy functional is equivalent to the ''pseudoparticle'' approach proposed in Phys. Rev. B 83, 134507 (2011). We present results for the superfluid density in the two-dimensional Bose-Hubbard model, which shows a remarkable agreement with those of quantum-Monte-Carlo calculations.

  12. Energy and energy gradient matrix elements with N-particle explicitly correlated complex Gaussian basis functions with L=1.

    PubMed

    Bubin, Sergiy; Adamowicz, Ludwik

    2008-03-21

    In this work we consider explicitly correlated complex Gaussian basis functions for expanding the wave function of an N-particle system with the L=1 total orbital angular momentum. We derive analytical expressions for various matrix elements with these basis functions including the overlap, kinetic energy, and potential energy (Coulomb interaction) matrix elements, as well as matrix elements of other quantities. The derivatives of the overlap, kinetic, and potential energy integrals with respect to the Gaussian exponential parameters are also derived and used to calculate the energy gradient. All the derivations are performed using the formalism of the matrix differential calculus that facilitates a way of expressing the integrals in an elegant matrix form, which is convenient for the theoretical analysis and the computer implementation. The new method is tested in calculations of two systems: the lowest P state of the beryllium atom and the bound P state of the positronium molecule (with the negative parity). Both calculations yielded new, lowest-to-date, variational upper bounds, while the number of basis functions used was significantly smaller than in previous studies. It was possible to accomplish this due to the use of the analytic energy gradient in the minimization of the variational energy. PMID:18361554

  13. Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO

    NASA Astrophysics Data System (ADS)

    Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan

    2013-08-01

    In a previous publication [Betzinger, Friedrich, Görling, and Blügel, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.85.245124 85, 245124 (2012)] we presented a technique to compute accurate all-electron response functions, e.g., the density response function, within the full-potential linearized augmented-plane-wave (FLAPW) method. Response contributions that are not captured (completely) within the finite Hilbert space spanned by the LAPW basis are taken into account by an incomplete-basis-set correction (IBC). The latter is based on a formal response of the basis functions themselves, which is derived by exploiting their dependence on the effective potential. Its construction requires the solution of radial differential equations, having the form of Sternheimer equations, by numerical integration. The approach includes a formally exact treatment of the response contribution from the core states. While we restricted the formalism to spherical perturbations in the previous work, we here generalize the formalism to nonspherical perturbations. The improvements are demonstrated with exact-exchange optimized-effective-potential (EXX-OEP) calculations of antiferromagnetic NiO. It is shown that with the generalized IBC a basis-set convergence is realized that is as fast as in density-functional theory calculations using standard local or semilocal functionals. The EXX-OEP band gap, magnetic moment, and spectral function of NiO are in substantially better agreement with experiment than results obtained from calculations with local and semilocal functionals.

  14. Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach II.

    PubMed

    Storchi, Loriano; Rampino, Sergio; Belpassi, Leonardo; Tarantelli, Francesco; Quiney, Harry M

    2013-12-10

    We propose a new complete memory-distributed algorithm, which significantly improves the parallel implementation of the all-electron four-component Dirac-Kohn-Sham (DKS) module of BERTHA (J. Chem. Theory Comput. 2010, 6, 384). We devised an original procedure for mapping the DKS matrix between an efficient integral-driven distribution, guided by the structure of specific G-spinor basis sets and by density fitting algorithms, and the two-dimensional block-cyclic distribution scheme required by the ScaLAPACK library employed for the linear algebra operations. This implementation, because of the efficiency in the memory distribution, represents a leap forward in the applicability of the DKS procedure to arbitrarily large molecular systems and its porting on last-generation massively parallel systems. The performance of the code is illustrated by some test calculations on several gold clusters of increasing size. The DKS self-consistent procedure has been explicitly converged for two representative clusters, namely Au20 and Au34, for which the density of electronic states is reported and discussed. The largest gold cluster uses more than 39k basis functions and DKS matrices of the order of 23 GB. PMID:26592273

  15. Two-scale correlation and energy cascade in three-dimensional turbulent flows

    NASA Astrophysics Data System (ADS)

    Huang, Y. X.; Schmitt, F. G.; Gagne, Y.

    2014-05-01

    In this paper, we propose a high-order harmonic-free methodology, namely arbitrary-order Hilbert spectral analysis, to estimate the two-scale correlation (TSC). When applied to fully developed turbulent velocity, we find that the scale-dependent Hilbert energy satisfies a lognormal distribution on both the inertial and dissipation ranges. The maximum probability density function of the logarithm of the Hilbert energy obeys a power law with a scaling exponent γ ≃ 0.33 in the inertial range. For the measured TSC, we observe a logarithmic correlation law with an experimental exponent α ≃ 0.37 on both the inertial and dissipation ranges. The correlation itself is found to be self-similar with respect to the distance between the two considered scales and a central frequency ωc in the logarithm space. An empirical nonlinear and nonlocal triad-scale interaction formula is proposed to describe the observed TSC. This triadic interaction can be interpreted as experimental evidence of a small-scale nonlinear and nonlocal coupling inside the self-similarity of the Richardson-Kolmogorov phenomenological cascade picture.

  16. Experimental results using a nonlinear extension of the minimum average correlation energy (MACE) filter

    NASA Astrophysics Data System (ADS)

    Fisher, John W., III; Principe, Jose C.

    1995-03-01

    The minimum average correlation energy filter (MACE) filter has been shown to have superior performance for rejecting out of class inputs in pattern recognition applications. The MACE filter exhibits a sharp correlation peak at a specified location in the output plane and low correlation energy elsewhere. It has also been shown that the MACE filter suffers from poor generalization. Increasing the number of exemplars used to compute the filter coefficients can improve the generalization, but the number of exemplars is restricted by the stability of the computation. We show a simple extension of the MACE filter to nonlinear processing techniques (i.e. nonlinear associative memories) which exhibits improved generalization and discrimination performance. The operating parameters of the proposed extension are difficult to compute analytically and adaptive learning methods are needed. Since the output of the MACE filter is optimized over the output plane any nonlinear extension of the MACE filter should encompass the output plane as well. In general this leads to exhaustive training over the entire output plane over all training exemplars. We present an efficient method for computing the parameters of the nonlinear extension which greatly reduces the training iterations required. Experimental results with 35 GHz inverse synthetic aperture radar (ISAR) data are also shown.

  17. Neutron-fragment and Neutron-neutron Correlations in Low-energy Fission

    NASA Astrophysics Data System (ADS)

    Lestone, J. P.

    2016-01-01

    A computational method has been developed to simulate neutron emission from thermal-neutron induced fission of 235U and from spontaneous fission of 252Cf. Measured pre-emission mass-yield curves, average total kinetic energies and their variances, both as functions of mass split, are used to obtain a representation of the distribution of fragment velocities. Measured average neutron multiplicities as a function of mass split and their dependence on total kinetic energy are used. Simulations can be made to reproduce measured factorial moments of neutron-multiplicity distributions with only minor empirical adjustments to some experimental inputs. The neutron-emission spectra in the rest-frame of the fragments are highly constrained by ENDF/B-VII.1 prompt-fission neutron-spectra evaluations. The n-f correlation measurements of Vorobyev et al. (2010) are consistent with predictions where all neutrons are assumed to be evaporated isotropically from the rest frame of fully accelerated fragments. Measured n-f and n-n correlations of others are a little weaker than the predictions presented here. These weaker correlations could be used to infer a weak scission-neutron source. However, the effect of neutron scattering on the experimental results must be studied in detail before moving away from a null hypothesis that all neutrons are evaporated from the fragments.

  18. Energy consumption and temperature correlations for 4 Greek Ionian Sea islands

    NASA Astrophysics Data System (ADS)

    Psiloglou, B.; Giannakopoulos, C.; Dagoumas, A.; Skourtis, K.

    2012-04-01

    Energy consumption, especially for space heating and cooling, is linked to several weather variables, mainly air temperature. This study investigates the relationship between residential energy consumption load demand and daily mean air temperature for 4 Greek islands in the Ionian Sea for the period 2005-2011.These islands are Zante, Cephallonia, Corfu and Lefkada and were selected due to their data availability as they are interconnected to the mainland power distribution system. We present the time series of diurnal, daily, monthly and yearly variations of energy consumption for each of the selected sites and subsequently identify correlations with mean daily air temperature. Several effects such as weekly and holiday effects, unrelated to weather conditions, can be detected. Daily and monthly seasonal effects have been studied separately to isolate the weather influence on energy consumption. The most important finding, however, is the outstanding increase in consumption during the tourism season. Depending on the island, increased levels of consumption are present for 4,5 or more months per year, related to tourists arrivals on the island. This effect combined with energy consumption peaks on the hot days of the year should be taken into account during energy conservation planning.

  19. LORENTZ-FACTOR-ISOTROPIC-LUMINOSITY/ENERGY CORRELATIONS OF GAMMA-RAY BURSTS AND THEIR INTERPRETATION

    SciTech Connect

    Lue Jing; Zou Yuanchuan; Lei Weihua; Wu Qingwen; Wang Dingxiong; Zhang Bing; Lue Houjun; Liang Enwei E-mail: leiwh@hust.edu.cn

    2012-05-20

    The bulk Lorentz factor of the gamma-ray burst (GRB) ejecta ({Gamma}{sub 0}) is a key parameter to understanding GRB physics. Liang et al. have discovered a correlation between {Gamma}{sub 0} and isotropic {gamma}-ray energy: {Gamma}{sub 0}{proportional_to}E{sup 0.25}{sub {gamma},iso,52}. By including more GRBs with updated data and more methods to derive {Gamma}{sub 0}, we confirm this correlation and obtain {Gamma}{sub 0} {approx_equal} 91E{sup 0.29}{sub {gamma},iso,52}. Evaluating the mean isotropic {gamma}-ray luminosities L{sub {gamma},iso} of the GRBs in the same sample, we discover an even tighter correlation {Gamma}{sub 0} {approx_equal} 249L{sup 0.30}{sub {gamma},iso,52}. We propose an interpretation to this later correlation. Invoking a neutrino-cooled hyperaccretion disk around a stellar mass black hole as the central engine of GRBs, we derive jet luminosity powered by neutrino annihilation and baryon loading from a neutrino-driven wind. Applying beaming correction, we finally derive {Gamma}{sub 0}{proportional_to}L{sup 0.22}{sub {gamma},iso}, which is consistent with the data. This suggests that the central engine of long GRBs is likely a stellar mass black hole surrounded by a hyper-accreting disk.

  20. Monte Carlo approach for hadron azimuthal correlations in high energy proton and nuclear collisions

    NASA Astrophysics Data System (ADS)

    Ayala, Alejandro; Dominguez, Isabel; Jalilian-Marian, Jamal; Magnin, J.; Tejeda-Yeomans, Maria Elena

    2012-09-01

    We use a Monte Carlo approach to study hadron azimuthal angular correlations in high-energy proton-proton and central nucleus-nucleus collisions at the BNL Relativistic Heavy Ion Collider energies at midrapidity. We build a hadron event generator that incorporates the production of 2→2 and 2→3 parton processes and their evolution into hadron states. For nucleus-nucleus collisions we include the effect of parton energy loss in the quark-gluon plasma using a modified fragmentation function approach. In the presence of the medium, for the case when three partons are produced in the hard scattering, we analyze the Monte Carlo sample in parton and hadron momentum bins to reconstruct the angular correlations. We characterize this sample by the number of partons that are able to hadronize by fragmentation within the selected bins. In the nuclear environment the model allows hadronization by fragmentation only for partons with momentum above a threshold pTthresh=2.4 GeV. We argue that one should treat properly the effect of those partons with momentum below the threshold, because their interaction with the medium may lead to showers of low-momentum hadrons along the direction of motion of the original partons as the medium becomes diluted.

  1. Statistical analysis of the correlation between active galactic nuclei and ultra-high energy cosmic rays

    SciTech Connect

    Kim, Hang Bae; Kim, Jihyun E-mail: jihyunkim@hanyang.ac.kr

    2011-03-01

    We develop the statistical methods for comparing two sets of arrival directions of cosmic rays in which the two-dimensional distribution of arrival directions is reduced to the one-dimensional distributions so that the standard one-dimensional Kolmogorov-Smirnov test can be applied. Then we apply them to the analysis of correlation between the ultra-high energy cosmic rays (UHECR) with energies above 5.7 × 10{sup 19} eV, observed by Pierre Auger Observatory (PAO) and Akeno Giant Air Shower Array (AGASA), and the active galactic nuclei (AGN) within the distance 100 Mpc. For statistical test, we set up the simple AGN model for UHECR sources in which a certain fraction of observed UHECR are originated from AGN within a chosen distance, assuming that all AGN have equal UHECR luminosity and smearing angle, and the remaining fraction are from the isotropic background contribution. For the PAO data, our methods exclude not only a hypothesis that the observed UHECR are simply isotropically distributed but also a hypothesis that they are completely originated from the selected AGN. But, the addition of appropriate amount of isotropic component either through the background contribution or through the large smearing effect improves the correlation greatly and makes the AGN hypothesis for UHECR sources a viable one. We also point out that restricting AGN within the distance bin of 40–60 Mpc happens to yield a good correlation without appreciable isotropic component and large smearing effect. For the AGASA data, we don't find any significant correlation with AGN.

  2. A CORRELATION BETWEEN THE HIGHEST ENERGY COSMIC RAYS AND NEARBY ACTIVE GALACTIC NUCLEI DETECTED BY FERMI

    SciTech Connect

    Nemmen, Rodrigo S.; Bonatto, Charles; Storchi-Bergmann, Thaisa

    2010-10-10

    We analyze the correlation of the positions of {gamma}-ray sources in the Fermi Large Area Telescope (LAT) First Source Catalog (1FGL) and the First LAT Active Galactic Nuclei (AGNs) Catalog (1LAC) with the arrival directions of ultra-high-energy cosmic rays (UHECRs) observed with the Pierre Auger Observatory, in order to investigate the origin of UHECRs. We find that Galactic sources and blazars identified in the 1FGL are not significantly correlated with UHECRs, while the 1LAC sources display a mild correlation (2.6{sigma} level) on an {approx}2.{sup 0}4 angular scale. When selecting only the 1LAC AGNs closer than 200 Mpc, we find a strong association (5.4{sigma}) between their positions and the directions of UHECRs on an {approx}17{sup 0} angular scale; the probability of the observed configuration being due to an isotropic flux of cosmic rays is 5 x 10{sup -8}. There is also a 5{sigma} correlation with nearby 1LAC sources on a 6.{sup 0}5 scale. We identify seven '{gamma}-ray loud' AGNs which are associated with UHECRs within {approx}17{sup 0} and are likely candidates for the production sites of UHECRs: Centaurus A, NGC 4945, ESO 323-G77, 4C+04.77, NGC 1218, RX J0008.0+1450, and NGC 253. We interpret these results as providing additional support to the hypothesis of the origin of UHECRs in nearby extragalactic objects. As the angular scales of the correlations are large, we discuss the possibility that intervening magnetic fields might be considerably deflecting the trajectories of the particles on their way to Earth.

  3. Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes

    SciTech Connect

    Liu, Kexi; Lei, Yinkai; Wang, Guofeng

    2013-11-28

    Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O{sub 2} adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N{sub 4} chelation, as well as the molecular and electronic structures for the O{sub 2} adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O{sub 2} on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d{sub z{sup 2}}, d{sub xy}, d{sub xz}, and d{sub yz}) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O{sub 2} adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

  4. Study of Isospin Correlation in High Energy Heavy Ion Interactions with the RHIC PHENIX. Final Report

    SciTech Connect

    Takahashi, Y.

    2003-06-08

    This report describes the research work performed under the support of the DOE research grant E-FG02-97ER4108. The work is composed of three parts: (1) Visual analysis and quality control of the Micro Vertex Detector (MVD) of the PHENIX experiments carried out of Brookhaven National Laboratory. (2) Continuation of the data analysis of the EMU05/09/16 experiments for the study of the inclusive particle production spectra and multi-particle correlation. (3) Exploration of a new statistical means to study very high-multiplicity of nuclear-particle ensembles and its perspectives to apply to the higher energy experiments.

  5. Damage correlations in semiconductor devices exposed to gamma and high energy swift heavy ions

    SciTech Connect

    Pushpa, N.; Prakash, A. P. Gnana

    2015-05-15

    NPN rf power transistors and N-channel depletion MOSFETs are irradiated by different high energy swift heavy ions and {sup 60}Co gamma radiation in the dose range of 100 krad to 100 Mrad. The damage created by different heavy ions and {sup 60}Co gamma radiation in NPN rf power transistors and N-channel depletion MOSFETs have been correlated and studied in the same dose range. The recoveries in the electrical characteristics of different swift heavy ions and {sup 60}Co gamma irradiated devices have been studied after annihilation.

  6. Deuterons and space-momentum correlations in high energy nuclear collisions

    SciTech Connect

    Monreal, B.; Li, Q.; Sakrejda, I.; Snellings, R.; Spieles, C.; Thomas, J.; Voloshin, S.; Wang, F.; Xu, N. ); Bass, S.A. ); Bleicher, M.; Greiner, W.; Stoecker, H. ); Esumi, S. ); Liu, H.; Panitkin, S. ); Llope, W.J. ); Mattiello, R. ); Sorge, H. )

    1999-09-01

    Using a microscopic transport model together with a coalescence afterburner, we study the formation of deuterons in Au+Au central collisions at [radical] (s) =200A GeV. It is found that the deuteron transverse momentum distributions are strongly affected by the nucleon space-momentum correlations, at the moment of freeze-out, which are mostly determined by the number of rescatterings. This feature is useful for studying collision dynamics at ultrarelativistic energies. [copyright] [ital 1999] [ital The American Physical Society

  7. High energy factorization in nucleus-nucleus collisions. II. Multigluon correlations

    SciTech Connect

    Gelis, Francois; Lappi, Tuomas

    2008-09-01

    We extend previous results from the preceding paper on factorization in high energy nucleus-nucleus collisions by computing the inclusive multigluon spectrum to next-to-leading order. The factorization formula is strictly valid for multigluon emission in a slice of rapidity of width {delta}Y{<=}{alpha}{sub s}{sup -1}. Our results shows that often neglected disconnected graphs dominate the inclusive multigluon spectrum, and are crucial in order to achieve factorization for this quantity. These results provide a dynamical framework for the Glasma flux tube picture of the striking ''ridge''-like correlation seen in heavy ion collisions.

  8. Calculation of quasiparticle energy spectrum of silicon using the correlated Hartree-Fock method

    NASA Astrophysics Data System (ADS)

    Ishihara, Takamitsu; Yamagami, Hiroshi; Matsuzawa, Kazuya; Yasuhara, Hiroshi

    1999-06-01

    We present quasiparticle energy spectrum calculations of silicon using the correlated Hartree-Fock method proposed by Yasuhara and Takada [Phys. Rev. B 43, 7200 (1991)], in which the information on the effective mass of an electron liquid is included in the form of a nonlocal spin-parallel potential in addition to a local potential. The calculated band gaps of silicon are much improved, compared with the local density approximation values. The minimum indirect band gap is evaluated to be 1.37 eV.

  9. Damage correlations in semiconductor devices exposed to gamma and high energy swift heavy ions

    NASA Astrophysics Data System (ADS)

    Pushpa, N.; Prakash, A. P. Gnana

    2015-05-01

    NPN rf power transistors and N-channel depletion MOSFETs are irradiated by different high energy swift heavy ions and 60Co gamma radiation in the dose range of 100 krad to 100 Mrad. The damage created by different heavy ions and 60Co gamma radiation in NPN rf power transistors and N-channel depletion MOSFETs have been correlated and studied in the same dose range. The recoveries in the electrical characteristics of different swift heavy ions and 60Co gamma irradiated devices have been studied after annihilation.

  10. Correlation between the refractive index and the energy gap of simple and complex binary compounds

    NASA Astrophysics Data System (ADS)

    Singh, R. P.; Singh, P.; Sarkar, K. K.

    1986-01-01

    A simple relation between the high-frequency refractive index and the corresponding energy gap, established by Gopal, has been critically examined. It has been shown that the validity of such a relation is highly questionable. Through a close analysis of this relation, its shortcomings are eliminated and a generalized single parameter correlation is proposed which is valid for a large number of binary A NB 8- N type solids and also for the complex A 2B, AB 2, A 3B and A 3B 2 semiconductors.

  11. Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems

    NASA Astrophysics Data System (ADS)

    Huo, Pengfei; Coker, David F.

    2012-03-01

    Two-dimensional photon-echo experiments indicate that excitation energy transfer between chromophores near the reaction center of the photosynthetic purple bacterium Rhodobacter sphaeroides occurs coherently with decoherence times of hundreds of femtoseconds, comparable to the energy transfer time scale in these systems. The original explanation of this observation suggested that correlated fluctuations in chromophore excitation energies, driven by large scale protein motions could result in long lived coherent energy transfer dynamics. However, no significant site energy correlation has been found in recent molecular dynamics simulations of several model light harvesting systems. Instead, there is evidence of correlated fluctuations in site energy-electronic coupling and electronic coupling-electronic coupling. The roles of these different types of correlations in excitation energy transfer dynamics are not yet thoroughly understood, though the effects of site energy correlations have been well studied. In this paper, we introduce several general models that can realistically describe the effects of various types of correlated fluctuations in chromophore properties and systematically study the behavior of these models using general methods for treating dissipative quantum dynamics in complex multi-chromophore systems. The effects of correlation between site energy and inter-site electronic couplings are explored in a two state model of excitation energy transfer between the accessory bacteriochlorophyll and bacteriopheophytin in a reaction center system and we find that these types of correlated fluctuations can enhance or suppress coherence and transfer rate simultaneously. In contrast, models for correlated fluctuations in chromophore excitation energies show enhanced coherent dynamics but necessarily show decrease in excitation energy transfer rate accompanying such coherence enhancement. Finally, for a three state model of the Fenna-Matthews-Olsen light

  12. Influence of environment induced correlated fluctuations in electronic coupling on coherent excitation energy transfer dynamics in model photosynthetic systems.

    PubMed

    Huo, Pengfei; Coker, David F

    2012-03-21

    Two-dimensional photon-echo experiments indicate that excitation energy transfer between chromophores near the reaction center of the photosynthetic purple bacterium Rhodobacter sphaeroides occurs coherently with decoherence times of hundreds of femtoseconds, comparable to the energy transfer time scale in these systems. The original explanation of this observation suggested that correlated fluctuations in chromophore excitation energies, driven by large scale protein motions could result in long lived coherent energy transfer dynamics. However, no significant site energy correlation has been found in recent molecular dynamics simulations of several model light harvesting systems. Instead, there is evidence of correlated fluctuations in site energy-electronic coupling and electronic coupling-electronic coupling. The roles of these different types of correlations in excitation energy transfer dynamics are not yet thoroughly understood, though the effects of site energy correlations have been well studied. In this paper, we introduce several general models that can realistically describe the effects of various types of correlated fluctuations in chromophore properties and systematically study the behavior of these models using general methods for treating dissipative quantum dynamics in complex multi-chromophore systems. The effects of correlation between site energy and inter-site electronic couplings are explored in a two state model of excitation energy transfer between the accessory bacteriochlorophyll and bacteriopheophytin in a reaction center system and we find that these types of correlated fluctuations can enhance or suppress coherence and transfer rate simultaneously. In contrast, models for correlated fluctuations in chromophore excitation energies show enhanced coherent dynamics but necessarily show decrease in excitation energy transfer rate accompanying such coherence enhancement. Finally, for a three state model of the Fenna-Matthews-Olsen light

  13. Missing derivative discontinuity of the exchange-correlation energy for attractive interactions: The charge Kondo effect

    NASA Astrophysics Data System (ADS)

    Perfetto, E.; Stefanucci, G.

    2012-08-01

    We show that the energy functional of ensemble density functional theory (DFT) [Perdew , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.49.1691 49, 1691 (1982)] in systems with attractive interactions is a convex function of the fractional particle number N and is given by a series of straight lines joining a subset of ground-state energies. As a consequence the exchange-correlation (XC) potential is not discontinuous for all N. We highlight the importance of this exact result in the ensemble-DFT description of the negative-U Anderson model. In the atomic limit the discontinuity of the XC potential is missing for odd N while for finite hybridizations the discontinuity at even N is broadened. We demonstrate that the inclusion of these properties in any approximate XC potential is crucial to reproduce the characteristic signatures of the charge-Kondo effect in the conductance and charge susceptibility.

  14. Total energy calculations of correlated electron compounds: theory and application to rare earth nickelates

    NASA Astrophysics Data System (ADS)

    Park, Hyowon; Millis, Andrew; Marianetti, Chris

    2013-03-01

    We use density functional theory (DFT) plus dynamical mean field theory (DMFT) method, along with DFT+U and Hartree-Fock methods to compute the electronic energy as a function of crystal structure for rare earth nickelates. We show that full charge self-consistency can be essential for obtaining qualitative agreement with experiment and that the choice of double counting correction has an important effect on the energy. Furthermore, the precise definition (projector vs Wannier) of the correlated d-orbitals has a minimal effect. We show that charge self-consistent DFT+DMFT, as opposed to DFT+U, is critical to describing the magnetic-insulator to paramagnetic-metal phase boundary in the rare earth nickelate phase diagram. The authors acknowledge funding from the U. S. Army Research Office via grant No. W911NF0910345 56032PH.

  15. Accurate exchange-correlation energies for the warm dense electron gas

    NASA Astrophysics Data System (ADS)

    Malone, Fionn; Blunt, Nicholas; Shepherd, James; Lee, Derek; Spencer, James; Foulkes, Matthew

    The accurate treatment of matter at high temperatures and densities is of increasing importance to many fields in physics and chemistry, with applications ranging from planetary physics to inertial confinement fusion and plasmonic catalysis. Faithfully including the effects of temperature in density functional theory simulations of warm dense matter requires accurate results for the uniform electron gas (UEG) across the whole temperature-density plane. While accurate ground state quantum Monte Carlo data have existed for over 30 years, there remains significant disagreement between results obtained using different path integral Monte Carlo methods at finite temperature. To resolve this disagreement, we use the systematically improvable density matrix quantum Monte Carlo method to calculate the exchange-correlation energy of the UEG. We also demonstrate how the evaluation of free energies emerges naturally from our method.

  16. Energy dependence of fluctuation and correlation observables of transverse momentum in heavy-ion collisions

    NASA Astrophysics Data System (ADS)

    Novak, John F.

    In collisions of heavy ions of sufficient energy, cold nuclear matter can be forced into a strongly interacting state of quark-gloun plasma (QGP). To study the properties of QGP and the phase transition to hadronic matter, Au+Au collisions were performed at the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory (BNL) and studied using the Solendoidal Tracker at RHIC (STAR) detector. These Au+Au collision were taken during 2010 and 2011 as part of the RHIC Beam Energy Scan (BES) at energies NsN = 7.7, 11.5, 19.6, 27, 39, 62.4, and 200 GeV. The primary goal of the BES was to search for the critical point of the phase transition between the QGP phase and the hadronic matter phase of nuclear matter. In this dissertation two analyses on these data are presented which focus on fluctuations of the average transverse momentum (

    ) of the particles produced in heavy-ion collisions. < pt> is related to the temperature of the systems produced in the collisions [35], and fluctuations of

    should be sensitive to fluctuations of the temperature [40]. The moments of the distributions has also been proposed to be sensitive to the correlation length of the QGP medium [41, 42], which will diverge at the critical point. Fluctuations of will depend upon both dynamic fluctuations of the produced systems, and statistical fluctuations due to limited statistics. The first analysis presented in this dissertation is of the two particle relative momentum correlator which is a direct measure of the dynamic fluctuations of the variance of the < pt> distribution, s2 ,dynamic . The second analysis presented in this dissertation is of the higher moments of the distribution. The dynamic higher moments are inferred by comparison of the measured data with mixed events and statically sampled events which reproduce the statistical fluctuations while having no dynamic fluctuations. No consistent non-monotonic behavior, which would

  17. Correlations between Energy and Displacement Demands for Performance-Based Seismic Engineering

    NASA Astrophysics Data System (ADS)

    Mollaioli, Fabrizio; Bruno, Silvia; Decanini, Luis; Saragoni, Rodolfo

    2011-01-01

    The development of a scientific framework for performance-based seismic engineering requires, among other steps, the evaluation of ground motion intensity measures at a site and the characterization of their relationship with suitable engineering demand parameters (EDPs) which describe the performance of a structure. In order to be able to predict the damage resulting from earthquake ground motions in a structural system, it is first necessary to properly identify ground motion parameters that are well correlated with structural response and, in turn, with damage. Since structural damage during an earthquake ground motion may be due to excessive deformation or to cumulative cyclic damage, reliable methods for estimating displacement demands on structures are needed. Even though the seismic performance is directly related to the global and local deformations of the structure, energy-based methodologies appear more helpful in concept, as they permit a rational assessment of the energy absorption and dissipation mechanisms that can be effectively accomplished to balance the energy imparted to the structure. Moreover, energy-based parameters are directly related to cycles of response of the structure and, therefore, they can implicitly capture the effect of ground motion duration, which is ignored by conventional spectral parameters. Therefore, the identification of reliable relationships between energy and displacement demands represents a fundamental issue in both the development of more reliable seismic code provisions and the evaluation of seismic vulnerability aimed at the upgrading of existing hazardous facilities. As these two aspects could become consistently integrated within a performance-based seismic design methodology, understanding how input and dissipated energy are correlated with displacement demands emerges as a decisive prerequisite. The aim of the present study is the establishment of functional relationships between input and dissipated energy

  18. Squeezed K{sup +}K{sup -} correlations in high energy heavy ion collisions

    SciTech Connect

    Dudek, Danuce M.; Padula, Sandra S.

    2010-09-15

    The hot and dense medium formed in high energy heavy ion collisions may modify some hadronic properties. In particular, if hadron masses are shifted in-medium, it was demonstrated that this could lead to back-to-back squeezed correlations (BBC) of particle-antiparticle pairs. Although well-established theoretically, the squeezed correlations have not yet been discovered experimentally. A method has been suggested for the empirical search of this effect, which was previously illustrated for {phi}{phi} pairs. We apply here the formalism and the suggested method to the case of K{sup +}K{sup -} pairs, since they may be easier to identify experimentally. The time distribution of the emission process plays a crucial role in the survival of the BBC's. We analyze the cases where the emission is supposed to occur suddenly or via a Lorentzian distribution, and compare with the case of a Levy distribution in time. Effects of squeezing on the correlation function of identical particles are also analyzed.

  19. Benchmark Calculations with Correlated Molecular Wave Functions. XIII. Potential Energy Curves for He-2, Ne-2, and Ar-2 Using Correlation Consistent Basis Sets Through Augmented Sextuple Zeta.

    SciTech Connect

    Mourik, Van Tonja; Wilson, Angela K.; Dunning, Thomas H.

    1999-02-20

    The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)].

  20. Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs.

    PubMed

    García-Revilla, M; Francisco, E; Popelier, Paul L A; Martín Pendás, Angel

    2013-04-15

    A novel solution to the problem of assigning a molecular graph to a collection of nuclei (i.e. how to draw a molecular structure) is presented. Molecules are universally understood as a set of nuclei linked by bonds, but establishing which nuclei are bonded and which are not is still an empirical matter. Our approach borrows techniques from quantum chemical topology, which showed for the first time the construction of chemical graphs from wave functions, shifting the focus on energetics. This new focus resolves issues surrounding previous topological analyses, in which domain-averaged exchange-correlation energies (V(xc)), quantities defined in real space between each possible atom pair, hold the key. Exponential decay of V(xc) in non-metallic systems as the intercenter distance increases guarantees a well-defined hierarchy for all possible V(xc) values in a molecule. Herein, we show that extracting the set of atom pairs that display the largest V(xc) values in the hierarchy is equivalent to retrieving the molecular graph itself. Notably, domain-averaged exchange-correlation energies are transferable, and they can be used to calculate bond strengths. Fine-grained details resulted to be related to simple stereoelectronic effects. These ideas are demonstrated in a set of simple pilot molecules. PMID:23553819

  1. Explicit correlation treatment of the potential energy surface of CO2 dimer.

    PubMed

    Kalugina, Yulia N; Buryak, Ilya A; Ajili, Yosra; Vigasin, Andrei A; Jaidane, Nejm Eddine; Hochlaf, Majdi

    2014-06-21

    We present an extensive study of the four-dimensional potential energy surface (4D-PES) of the carbon dioxide dimer, (CO2)2. This PES is developed over the set of intermolecular coordinates. The electronic computations are carried out at the explicitly correlated coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)-F12] level of theory in connection with the augmented correlation-consistent aug-cc-pVTZ basis set. An analytic representation of the 4D-PES is derived. Our extensive calculations confirm that "Slipped Parallel" is the most stable form and that the T-shaped structure corresponds to a transition state. Later on, this PES is employed for the calculations of the vibrational energy levels of the dimer. Moreover, the temperature dependence of the dimer second virial coefficient and of the first spectral moment of rototranslational collision-induced absorption spectrum is derived. For both quantities, a good agreement is found between our values and the experimental data for a wide range of temperatures. This attests to the high quality of our PES. Generally, our PES and results can be used for modeling CO2 supercritical fluidity and examination of its role in planetary atmospheres. It can be also incorporated into dynamical computations of CO2 capture and sequestration. This allows deep understanding, at the microscopic level, of these processes. PMID:24952544

  2. Explicit correlation treatment of the potential energy surface of CO{sub 2} dimer

    SciTech Connect

    Kalugina, Yulia N.; Buryak, Ilya A.; Ajili, Yosra; Vigasin, Andrei A.; Jaidane, Nejm Eddine; Hochlaf, Majdi

    2014-06-21

    We present an extensive study of the four-dimensional potential energy surface (4D-PES) of the carbon dioxide dimer, (CO{sub 2}){sub 2}. This PES is developed over the set of intermolecular coordinates. The electronic computations are carried out at the explicitly correlated coupled cluster method with single, double, and perturbative triple excitations [CCSD(T)-F12] level of theory in connection with the augmented correlation-consistent aug-cc-pVTZ basis set. An analytic representation of the 4D-PES is derived. Our extensive calculations confirm that “Slipped Parallel” is the most stable form and that the T-shaped structure corresponds to a transition state. Later on, this PES is employed for the calculations of the vibrational energy levels of the dimer. Moreover, the temperature dependence of the dimer second virial coefficient and of the first spectral moment of rototranslational collision-induced absorption spectrum is derived. For both quantities, a good agreement is found between our values and the experimental data for a wide range of temperatures. This attests to the high quality of our PES. Generally, our PES and results can be used for modeling CO{sub 2} supercritical fluidity and examination of its role in planetary atmospheres. It can be also incorporated into dynamical computations of CO{sub 2} capture and sequestration. This allows deep understanding, at the microscopic level, of these processes.

  3. Highly correlated systems. Excitation energies of first row transition metals Sc--Cu

    SciTech Connect

    Raghavachari, K.; Trucks, G. W.

    1989-07-15

    The low-lying /ital d//sup /ital n/s//sup 2//r arrow//ital d//sup /ital n/+1//ital s//sup 1/ excitation energies of the first row transition metal atoms Sc--Cu are calculated using fourth-order M/congruent/ller--Plesset perturbation theory (MP4) as well as quadratic configuration interaction (QCI) techniques with large /ital spd/ and /ital spdf/ basis sets. The MP4 method performs well for Sc--Mn but fails dramatically for Fe--Cu. In contrast, the QCI technique performs uniformly for all excitation energies with a mean deviation from experiment of only 0.14 eV after including relativistic corrections. /ital f/ functions contribute 0.1--0.4 eV to the excitation energies for these systems. The highly correlated /ital d//sup 10/ state of the Ni atom is also considered in detail. The QCI technique obtains the /ital d//sup 9//ital s1//r arrow//ital d10/ splitting of the Ni atom with an error of only 0.13 eV. The results show that single-configuration Hartree--Fock based methods can be successful in calculating excitation energies of transition metal atoms.

  4. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

    SciTech Connect

    Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A.

    2015-12-07

    We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mE{sub h}) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies.

  5. Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.

    PubMed

    Ranasinghe, Duminda S; Frisch, Michael J; Petersson, George A

    2015-12-01

    We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mEh) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies. PMID:26646872

  6. Spectroscopic constants of diatomic molecules computed correcting Hartree-Fock or general-valence-bond potential-energy curves with correlation-energy functionals

    NASA Astrophysics Data System (ADS)

    Pérez-Jordá, José M.; San-Fabián, Emilio; Moscardó, Federico

    1992-04-01

    The Kohn-Sham energy with exact exchange [using the exact Hartree-Fock (HF) exchange but an approximate correlation-energy functional] may be computed very accurately by adding the correlation obtained from the HF density to the total HF energy. Three density functionals are used: local spin density (LSD), LSD with self-interaction correction, and LSD with generalized gradient correction. This scheme has been extended (Lie-Clementi, Colle-Salvetti, and Moscardo-San-Fabian) to be used with general-valence-bond (GVB) energies and wave functions, so that the extra correlation included in the GVB energy is not counted again. The effect of all these approximate correlations on HF or GVB spectroscopic constants (Re,ωe, and De) is studied. Approximate relations showing how correlation affects them are derived, and may be summarized as follows: (1) the effect on Re and ωe depends only on the correlation derivative at Re, and (2) the effect on De depends mainly on the correlation difference between quasidissociated and equilibrium geometries. A consequence is that all the correlation corrections tested here give larger ωe and De and shorter Re than the uncorrected HF or GVB values. This trend is correct for De for both HF and GVB. For Re and ωe, it is correct in most cases for GVB, but it often fails for the HF cases. A comparison is made with Kohn-Sham calculations with both exchange and correlation approximated. As a final conclusion, it is found that, within the present scheme, a qualitatively correct HF or GVB potential-energy curve, together with a correlation-energy approximation with correct dissociation behavior, is crucial for obtaining good estimates of spectroscopic constants.

  7. Correlates of dietary energy sources with cardiovascular disease risk markers in Mexican school-age children.

    PubMed

    Perichart-Perera, Otilia; Balas-Nakash, Margie; Rodríguez-Cano, Ameyalli; Muñoz-Manrique, Cinthya; Monge-Urrea, Adriana; Vadillo-Ortega, Felipe

    2010-02-01

    Dietary and lifestyle changes in Mexico have been linked to an increase in chronic diseases such as obesity and cardiovascular disease. Important dietary changes such as an increase in the consumption of energy-dense foods (high in oils, animal or processed fats, and sugars) have been recently reported. The objective of this study was to identify how key dietary energy sources correlated with other indexes of cardiovascular disease in a Mexican school-age population. From 2004 to 2006, a convenience sample (n=228) of 9- to 13-year-olds, 48.2% girls and 51.8% boys, from three public urban schools were included. Anthropometric, blood pressure, and dietary assessment (two multiple pass 24-hour recalls) were done. More than half of children did not meet the fruit and vegetable recommended intake. High-fat dairy foods (14% of total energy intake), refined carbohydrates (13.5%), red/processed meat (8.5%), added sugars/desserts (7%), corn tortilla (6.5%), and soft drinks/sweetened beverages (5%) were the highest dietary energy sources consumed. In a subgroup of children (n=185), a fasting blood sample was collected for biochemical analysis. A positive association was observed between glucose and diastolic blood pressure with the intake of soft drinks/sweetened beverages, insulin concentrations and the intake of white bread, and triglyceride concentrations with the intake of added fats. Unhealthful dietary energy sources are frequently consumed by these children. Culturally competent nutrition counseling should be offered to Mexican-American children and their families with a significant risk of cardiovascular disease. Efforts should be made to design and implement nutrition education and health promotion strategies in schools. PMID:20102853

  8. A pediatric correlational study of stride interval dynamics, energy expenditure and activity level.

    PubMed

    Ellis, Denine; Sejdic, Ervin; Zabjek, Karl; Chau, Tom

    2014-08-01

    The strength of time-dependent correlations known as stride interval (SI) dynamics has been proposed as an indicator of neurologically healthy gait. Most recently, it has been hypothesized that these dynamics may be necessary for gait efficiency although the supporting evidence to date is scant. The current study examines over-ground SI dynamics, and their relationship with the cost of walking and physical activity levels in neurologically healthy children aged nine to 15 years. Twenty participants completed a single experimental session consisting of three phases: 10 min resting, 15 min walking and 10 min recovery. The scaling exponent (α) was used to characterize SI dynamics while net energy cost was measured using a portable metabolic cart, and physical activity levels were determined based on a 7-day recall questionnaire. No significant linear relationships were found between a and the net energy cost measures (r < .07; p > .25) or between α and physical activity levels (r = .01, p = .62). However, there was a marked reduction in the variance of α as activity levels increased. Over-ground stride dynamics do not appear to directly reflect energy conservation of gait in neurologically healthy youth. However, the reduction in the variance of α with increasing physical activity suggests a potential exercise-moderated convergence toward a level of stride interval persistence for able-bodied youth reported in the literature. This latter finding warrants further investigation. PMID:24722770

  9. Correlation measurements in nuclear {beta}-decay using traps and polarized low energy beams

    SciTech Connect

    Naviliat-Cuncic, Oscar

    2013-05-06

    Precision measurements in nuclear {beta}-decay provide sensitive means to test discrete symmetries in the weak interaction and to determine some of the fundamental constants in semi-leptonic decays, like the coupling of the lightest quarks to charged weak bosons. The main motivation of such measurements is to find deviations from Standard Model predictions as possible indications of new physics. In this contribution I will focus on two topics related to precision measurements in nuclear {beta}-decay: i) the determination of the V{sub ud} element of the Cabibbo-Kobayashi-Maskawa quark mixing matrix from nuclear mirror transitions and ii) the search for exotic scalar or tensor contributions from {beta}{nu} angular correlations. The purpose is to underline the role being played by experimental techniques based on the confinement of radioactive species with atom and ion traps as well as the plans to use low energy polarized beams.

  10. Review of HBT or Bose-Einstein correlations in high energy heavy ion collisions

    NASA Astrophysics Data System (ADS)

    Csörgö, T.

    2006-11-01

    A brief review is given on the discovery and the first five decades of the Hanbury Brown - Twiss effect and its generalized applications in high energy nuclear and particle physics, that includes a meta-review. Interesting and inspiring new directions are also highlighted, including for example source imaging, lepton and photon interferometry, non-Gaussian shape analysis as well as many other new directions. Existing models are compared to two-particle correlation measurements and the so-called RHIC HBT puzzle is resolved. Evidence for a (directional) Hubble flow is presented and the conclusion is confirmed by a successful description of the pseudorapidity dependence of the elliptic flow as measured in Au+Au collisions by the PHOBOS Collaboration.

  11. Relationship between unbranched alkane dimer interaction energies using different theoretical methods and correlations with thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Rojas, Laura; Ruette, Fernando; Peraza, Alexander; Castellano, Olga; Soscún, Humberto

    2015-04-01

    Interaction energies (Eint) were evaluated for n-alkanes dimers (C1-C10) using DFT-D, different functionals, and several basis sets. In addition, calculations were also carried out with DFTB-LD and MM3 and OPLS-AA force fields. Results show linear correlations of Eint with respect to those obtained from literature at high levels of theory (MP2 and CCSD(T)). Relationships between Eint and experimental heats of vaporization (ΔHv) and critical temperatures (Tc) were obtained with MP2, DFT-D, MM and DFTB-LD. This leads to good extrapolations for hairpin-hexadecane using MM3 and DFTB-LD for ΔHv and Tc, respectively. Dispersion in DFT is discussed.

  12. Minimum average correlation energy (MACE) prefilter networks for automatic target recognition

    NASA Astrophysics Data System (ADS)

    Hobson, Gregory L.; Sims, S. Richard F.; Gader, Paul D.; Keller, James M.

    1994-07-01

    Minimum average correlation energy (MACE) filters have been shown to be an effective generalization of the synthetic discriminant function (SDF) approach to automatic target recognition. The MACE filter has the advantage of having a very low false alarm rate, but suffers from a diminished probability of detection. Several generalizations have recently been proposed to maintain the low false alarm rate while increasing the probability of detection. The mathematical formulation of the MACE filter can be decomposed into a linear `prefilter' followed by an SDF-like operation. It is the prefiltering portion of the MACE which accounts for the low false alarm rate. In this paper, we insert a nonlinearity in this process by replacing the SDF portion of the operation by a neural network and show that we can increase the probability of detection without sacrificing low false alarm rates. This approach is demonstrated on a standard multiaspect image set and compared to the MACE and its generalizations.

  13. Iterative method for the design of SLM realizable minimum average correlation energy (MACE) filters

    NASA Astrophysics Data System (ADS)

    Rajan, P. Karivaratha; Ramakrishnan, R.

    1995-03-01

    Design of optical pattern recognition filters taking into account the nonideal characteristics of the spatial light modulators on which the filters are implemented is an important research problem. In this paper, an iterative method is developed for the design of SLM constrained minimum average correlation energy (MACE) filters. The algorithm uses a relaxation algorithm in conjunction with Juday's minimum euclidean distance (MED) mapping technique in an iterative manner. The performance of the filter designed using this method was evaluated using computer simulations and the results are compared with a constrained MACE filter designed using a software based on a simulated annealing technique. The new software requires much less computer time than the simulated annealing based software providing comparable response. The time taken by the new algorithm is more than that for the MED mapped design; but, the new algorithm provides less deviation from the specified response for training images than the MED mapped design.

  14. Test of the peak energy- luminosity correlations of GRBs for their application in cosmology

    NASA Astrophysics Data System (ADS)

    Sawant, Disha

    In a few dozen seconds gamma ray bursts (GRBs) emit upto 10 (54) ergs in terms of an equivalent isotropical radiated energy "E _{iso}", so they can be observed with redshifts almost upto 10. Thus, these phenomena appear to be very promising tools to shed light on the expansion rate and the history of the universe. Here we review the use of the E _{p,i} - E _{iso} correlation of GRBs to measure the cosmological density parameter Omega _{M}. We show that the present data set of gamma ray bursts, coupled with the assumption that we live in a flat universe, can provide independent evidence, from other probes, that Omega _{M} ˜ 0.3. As the first step, we consider verifying the correltion depending on several considerable criteria (e.g. E _{p,i} - E _{iso}, E _{p,i} - L _{iso}, E _{p,i} - L _{peak}, etc.). The results of the comparisons will lead us to verify the reliability of the correlations for cosmographical purpose. This will eventually be utilized to constrain GRBs as standard candles for studying cosmology.

  15. Linear free energy correlations for fission product release from the Fukushima-Daiichi nuclear accident.

    PubMed

    Abrecht, David G; Schwantes, Jon M

    2015-03-01

    This paper extends the preliminary linear free energy correlations for radionuclide release performed by Schwantes et al., following the Fukushima-Daiichi Nuclear Power Plant accident. Through evaluations of the molar fractionations of radionuclides deposited in the soil relative to modeled radionuclide inventories, we confirm the initial source of the radionuclides to the environment to be from active reactors rather than the spent fuel pool. Linear correlations of the form In χ = −α ((ΔGrxn°(TC))/(RTC)) + β were obtained between the deposited concentrations, and the reduction potentials of the fission product oxide species using multiple reduction schemes to calculate ΔG°rxn (TC). These models allowed an estimate of the upper bound for the reactor temperatures of TC between 2015 and 2060 K, providing insight into the limiting factors to vaporization and release of fission products during the reactor accident. Estimates of the release of medium-lived fission products 90Sr, 121mSn, 147Pm, 144Ce, 152Eu, 154Eu, 155Eu, and 151Sm through atmospheric venting during the first month following the accident were obtained, indicating that large quantities of 90Sr and radioactive lanthanides were likely to remain in the damaged reactor cores. PMID:25675358

  16. Linear Free Energy Correlations for Fission Product Release from the Fukushima-Daiichi Nuclear Accident

    SciTech Connect

    Abrecht, David G.; Schwantes, Jon M.

    2015-03-03

    This paper extends the preliminary linear free energy correlations for radionuclide release performed by Schwantes, et al., following the Fukushima-Daiichi Nuclear Power Plant accident. Through evaluations of the molar fractionations of radionuclides deposited in the soil relative to modeled radionuclide inventories, we confirm the source of the radionuclides to be from active reactors rather than the spent fuel pool. Linear correlations of the form ln χ = -α (ΔGrxn°(TC))/(RTC)+β were obtained between the deposited concentration and the reduction potential of the fission product oxide species using multiple reduction schemes to calculate ΔG°rxn(TC). These models allowed an estimate of the upper bound for the reactor temperatures of TC between 2130 K and 2220 K, providing insight into the limiting factors to vaporization and release of fission products during the reactor accident. Estimates of the release of medium-lived fission products 90Sr, 121mSn, 147Pm, 144Ce, 152Eu, 154Eu, 155Eu, 151Sm through atmospheric venting and releases during the first month following the accident were performed, and indicate large quantities of 90Sr and radioactive lanthanides were likely to remain in the damaged reactor cores.

  17. Energy-independent total quantum transmission of electrons through nanodevices with correlated disorder

    NASA Astrophysics Data System (ADS)

    Novotny, M. A.

    2014-10-01

    In nanostructures with no appreciable scattering, electrons propagate ballistically, and hence have energy-independent total quantum transmission. For an incoming electron of energy E, the probability T (E) of transmission is obtained from the solution of the time-independent Schrödinger equation. Ballistic transport hence corresponds to T (E)=1. We show that there is a wide class of nanostructures with correlated disorder that have T (E)=1 for all propagating modes, even though they can have strong scattering. We call these nanostructures quantum dragons. An exact mathematical mapping for quantum transmission valid for a large class of atomic arrangements is presented within the single-band tight-binding model. Quantum transmission through a nanostructure is exactly mapped onto quantum transmission through a one-dimensional chain. The mapping is applied to carbon nanotubes in the armchair and zigzag configurations, Bethe lattices, conjoined Bethe lattices, Bethe lattices with hopping within each ring, and tubes formed from rectangular and orthorhombic lattices. The mapping shows that tuning tight-binding parameters to particular correlated values gives T (E)=1 for all the systems studied. A quantum dragon has the same electrical conductivity as a ballistic nanodevice, namely, in a four-terminal measurement the electrical resistance is zero, while in a two-terminal measurement for the single-channel case, the electrical conductivity is equal to the conductance quantum G0=2e2/h, where h is Planck's constant and e the electron charge. We find T (E)=1 is ubiquitous but occurs only on particular surfaces in the tight-binding parameter space.

  18. Correlation between persistent forms of zeaxanthin-dependent energy dissipation and thylakoid protein phosphorylation.

    PubMed

    Ebbert, V; Demmig-Adams, B; Adams, W W; Mueh, K E; Staehelin, L A

    2001-01-01

    High light stress induced not only a sustained form of xanthophyll cycle-dependent energy dissipation but also sustained thylakoid protein phosphorylation. The effect of protein phosphatase inhibitors (fluoride and molybdate ions) on recovery from a 1-h exposure to a high PFD was examined in leaf discs of Parthenocissus quinquefolia (Virginia creeper). Inhibition of protein dephosphorylation induced zeaxanthin retention and sustained energy dissipation (NPQ) upon return to low PFD for recovery, but had no significant effects on pigment and Chl fluorescence characteristics under high light exposure. In addition, whole plants of Monstera deliciosa and spinach grown at low to moderate PFDs were transferred to high PFDs, and thylakoid protein phosphorylation pattern (assessed with anti-phosphothreonine antibody) as well as pigment and Chl fluorescence characteristics were examined over several days. A correlation was obtained between dark-sustained D1/D2 phosphorylation and dark-sustained zeaxanthin retention and maintenance of PS II in a state primed for energy dissipation in both species. The degree of these dark-sustained phenomena was more pronounced in M. deliciosa compared with spinach. Moreover, M. deliciosa but not spinach plants showed unusual phosphorylation patterns of Lhcb proteins with pronounced dark-sustained Lhcb phosphorylation even under low PFD growth conditions. Subsequent to the transfer to a high PFD, dark-sustained Lhcb protein phosphorylation was further enhanced. Thus, phosphorylation patterns of D1/D2 and Lhcb proteins differed from each other as well as among plant species. The results presented here suggest an association between dark-sustained D1/D2 phosphorylation and sustained retention of zeaxanthin and energy dissipation (NPQ) in light-stressed, and particularly 'photoinhibited', leaves. Functional implications of these observations are discussed. PMID:16228317

  19. Forward-backward multiplicity correlations caused by centrality fluctuations in high-energy heavy-ion collisions

    NASA Astrophysics Data System (ADS)

    He, Ronghua; Qian, Jing; Huo, Lei

    2016-04-01

    We consider that most of the long-range forward-backward multiplicity (FB) correlations in high energy A -A collisions are caused by the centrality fluctuation, and this phenomenon interferes with the measurement of the dynamical correlations greatly. We investigate the relationship between FB correlation strength and centrality by a Monte Carlo simulation and a derivation which are tested by A MultiPhases Transport (AMPT) model in Au+Au collisions at √{sNN}=200 GeV. We compare the FB correlation strengths of AMPT model with the results of the derivation at √{sNN} = 7.7 to 200 GeV. A comparison between the default AMPT model and string melting AMPT model with different partonic scattering sections is made. As a result, we consider that the FB correlation strengths may be dominated by the mixing of different centrality events, and the short-range correlation may be overwhelmed for the most central collisions.

  20. Update on the correlation of the highest energy cosmic rays with nearby extragalactic matter

    SciTech Connect

    Abreu, P.; Aglietta, M.; Ahn, E.J.; Allard, D.; Allekotte, I.; Allen, J.; Alvarez Castillo, J.; Alvarez-Muniz, J.; Ambrosio, M.; Aminaei, A.; Anchordoqui, L.; /Wisconsin U., Milwaukee /Lisbon, IST

    2010-06-01

    Data collected by the Pierre Auger Observatory through 31 August 2007 showed evidence for anisotropy in the arrival directions of cosmic rays above the Greisen-Zatsepin-Kuzmin energy threshold, 6 x 10{sup 19} eV. The anisotropy was measured by the fraction of arrival directions that are less than 3.1{sup o} from the position of an active galactic nucleus within 75 Mpc (using the Veron-Cetty and Veron 12th catalog). An updated measurement of this fraction is reported here using the arrival directions of cosmic rays recorded above the same energy threshold through 31 December 2009. The number of arrival directions has increased from 27 to 69, allowing a more precise measurement. The correlating fraction is (38{sub -6}{sup +7})%, compared with 21% expected for isotropic cosmic rays. This is down from the early estimate of (69{sub -13}{sup +11})%. The enlarged set of arrival directions is examined also in relation to other populations of nearby extragalactic objects: galaxies in the 2 Microns All Sky Survey and active galactic nuclei detected in hard X-rays by the Swift Burst Alert Telescope. A celestial region around the position of the radiogalaxy Cen A has the largest excess of arrival directions relative to isotropic expectations. The 2-point autocorrelation function is shown for the enlarged set of arrival directions and compared to the isotropic expectation.

  1. Climatic correlates of tree mortality in water- and energy-limited forests

    USGS Publications Warehouse

    Das, Adrian J.; Stephenson, Nathan L.; Flint, Alan; Das, Tapash; van Mantgem, Phillip J.

    2013-01-01

    Recent increases in tree mortality rates across the western USA are correlated with increasing temperatures, but mechanisms remain unresolved. Specifically, increasing mortality could predominantly be a consequence of temperature-induced increases in either (1) drought stress, or (2) the effectiveness of tree-killing insects and pathogens. Using long-term data from California’s Sierra Nevada mountain range, we found that in water-limited (low-elevation) forests mortality was unambiguously best modeled by climatic water deficit, consistent with the first mechanism. In energy-limited (high-elevation) forests deficit models were only equivocally better than temperature models, suggesting that the second mechanism is increasingly important in these forests. We could not distinguish between models predicting mortality using absolute versus relative changes in water deficit, and these two model types led to different forecasts of mortality vulnerability under future climate scenarios. Our results provide evidence for differing climatic controls of tree mortality in water- and energy-limited forests, while highlighting the need for an improved understanding of tree mortality processes.

  2. Environment degradation, economic growth and energy consumption nexus: A wavelet-windowed cross correlation approach

    NASA Astrophysics Data System (ADS)

    Jammazi, Rania; Aloui, Chaker

    2015-10-01

    This paper analyzes the interactive linkages between carbon dioxide (CO2) emissions, energy consumption (EC) and economic growth (EG) using a novel approach namely wavelet windowed cross correlation (WWCC) for six oil-exporting countries from the GCC (Gulf Cooperation Council) region over the period 1980-2012. Our empirical results show that there exists a bidirectional causal relationship between EC and EG. However, the results support the occurrence of unidirectional causality from EC to CO2 emissions without any feedback effects, and there exists a bidirectional causal relationship between EG and CO2 emissions for the region as a whole. The study suggests that environmental and energy policies should recognize the differences in the nexus between EC and EG in order to maintain sustainable EG in the GCC region. Our findings will be useful for GCC countries to better evaluate its situation in the future climate negotiations. The overall findings will help GCC countries assess its position better in future climate change negotiations.

  3. Spin correlation parameter and analyzing power in n - p elastic scattering at intermediate energies

    SciTech Connect

    Bandyopadhyay, D. ); Abegg, R.; Ahmad, M.; Birchall, J.; Chantziantoniou, K.; Davis, C.A.; Davison, N.E.; Delheij, P.P.J.; Green, P.W.; Greeniaus, L.G.; Healey, D.C.; Lapointe, C.; McDonald, W.J.; Miller, C.A.; Moss, G.A.; Page, S.A.; Ramsay, W.D.; Rodning, N.L.; Roy, G.; van Oers, W.T.H.; Wait, G.D.; Watson, J.W.; Ye, Y.

    1989-12-01

    In order to improve existing {ital I}=0 phase shift solutions, the spin correlation parameter {ital A}{sub {ital NN}} and the analyzing powers {ital A}{sub 0{ital N}} and {ital A}{sub {ital N}0} have been measured in {ital n}-{ital p} elastic scattering over an angular range of 50{degree}--150{degree} (c.m.) at three neutron energies (220, 325, and 425 MeV) to an absolute accuracy of {plus minus}0.03. The data have a profound effect on various phase parameters, particularly the {sup 1}P{sub 1}, {sup 3}D{sub 2}, and {epsilon}{sub 1} phase parameters which in some cases change by almost a degree. With the exception of the highest energy, the data support the predictions of the latest version of the Bonn potential. Also, the analyzing power data ({ital A}{sub 0{ital N}} and {ital A}{sub {ital N}0}) measured at 477 MeV in a different experiment over a limited angular range (60{degree}--80{degree} (c.m.)) are reported here.

  4. Climatic correlates of tree mortality in water- and energy-limited forests.

    PubMed

    Das, Adrian J; Stephenson, Nathan L; Flint, Alan; Das, Tapash; van Mantgem, Phillip J

    2013-01-01

    Recent increases in tree mortality rates across the western USA are correlated with increasing temperatures, but mechanisms remain unresolved. Specifically, increasing mortality could predominantly be a consequence of temperature-induced increases in either (1) drought stress, or (2) the effectiveness of tree-killing insects and pathogens. Using long-term data from California's Sierra Nevada mountain range, we found that in water-limited (low-elevation) forests mortality was unambiguously best modeled by climatic water deficit, consistent with the first mechanism. In energy-limited (high-elevation) forests deficit models were only equivocally better than temperature models, suggesting that the second mechanism is increasingly important in these forests. We could not distinguish between models predicting mortality using absolute versus relative changes in water deficit, and these two model types led to different forecasts of mortality vulnerability under future climate scenarios. Our results provide evidence for differing climatic controls of tree mortality in water- and energy-limited forests, while highlighting the need for an improved understanding of tree mortality processes. PMID:23936118

  5. Climatic Correlates of Tree Mortality in Water- and Energy-Limited Forests

    PubMed Central

    Das, Adrian J.; Stephenson, Nathan L.; Flint, Alan; Das, Tapash; van Mantgem, Phillip J.

    2013-01-01

    Recent increases in tree mortality rates across the western USA are correlated with increasing temperatures, but mechanisms remain unresolved. Specifically, increasing mortality could predominantly be a consequence of temperature-induced increases in either (1) drought stress, or (2) the effectiveness of tree-killing insects and pathogens. Using long-term data from California’s Sierra Nevada mountain range, we found that in water-limited (low-elevation) forests mortality was unambiguously best modeled by climatic water deficit, consistent with the first mechanism. In energy-limited (high-elevation) forests deficit models were only equivocally better than temperature models, suggesting that the second mechanism is increasingly important in these forests. We could not distinguish between models predicting mortality using absolute versus relative changes in water deficit, and these two model types led to different forecasts of mortality vulnerability under future climate scenarios. Our results provide evidence for differing climatic controls of tree mortality in water- and energy-limited forests, while highlighting the need for an improved understanding of tree mortality processes. PMID:23936118

  6. Explicitly correlated potential energy surface of H3+, including relativistic and adiabatic corrections.

    PubMed

    Kutzelnigg, Werner; Jaquet, Ralph

    2006-11-15

    After a short historical account of the theory of the H3+ ion, two ab initio methods are reviewed that allow the computation of the ground-state potential energy surface (PES) of H3+ in the Born-Oppenheimer (BO) approximation, with microhartree or even sub-microhartree accuracy, namely the R12 method and the method of explicitly correlated Gaussians. The BO-PES is improved by the inclusion of relativistic effects and adiabatic corrections. It is discussed how non-adiabatic effects on rotation and vibration can be simulated by corrections to the moving nuclear masses. The importance of the appropriate analytic fit to the computed points of the PES for the subsequent computation of the rovibronic spectrum is addressed. Some recent extensions of the computed PES in the energy region above the barrier to linearity are reviewed. This involves a large set of input geometries and the correct treatment of the dissociation asymptotics, including the coupling with the first excited singlet state. Some comments on this state as well as on the lowest triplet state of H3+ are made. The paper ends with a few remarks on the ion H5+. PMID:17015373

  7. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks

    NASA Astrophysics Data System (ADS)

    Ren, Xinguo; Rinke, Patrick; Scuseria, Gustavo E.; Scheffler, Matthias

    2013-07-01

    We present a renormalized second-order perturbation theory (rPT2), based on a Kohn-Sham (KS) reference state, for the electron correlation energy that includes the random-phase approximation (RPA), second-order screened exchange (SOSEX), and renormalized single excitations (rSE). These three terms all involve a summation of certain types of diagrams to infinite order, and can be viewed as ``renormalization'' of the second-order direct, exchange, and single-excitation (SE) terms of Rayleigh-Schrödinger perturbation theory based on a KS reference. In this work, we establish the concept of rPT2 and present the numerical details of our SOSEX and rSE implementations. A preliminary version of rPT2, in which the renormalized SE (rSE) contribution was treated approximately, has already been benchmarked for molecular atomization energies and chemical reaction barrier heights and shows a well-balanced performance [J. Paier , New J. Phys.1367-263010.1088/1367-2630/14/4/043002 14, 043002 (2012)]. In this work, we present a refined version of rPT2, in which we evaluate the rSE series of diagrams rigorously. We then extend the benchmark studies to noncovalent interactions, including the rare-gas dimers, and the S22 and S66 test sets, as well as the cohesive energy of small copper clusters, and the equilibrium geometry of 10 diatomic molecules. Despite some remaining shortcomings, we conclude that rPT2 gives an overall satisfactory performance across different electronic situations, and is a promising step towards a generally applicable electronic-structure approach.

  8. The Pairwise Correlated Generalized Valence Bond Model of Electronic Structure I; The Estimation of Pair Energies from Orbital Overlaps

    PubMed Central

    Petersson, G. A.

    1974-01-01

    A new method for the accurate a priori calculation of atomic and molecular energies is proposed. The new method agrees with experiment to within less than 1 kcal/mole in all cases examined thus far, and is applicable to excited states and to transition states for chemical reactions. Since the new method corrects the results of generalized valence bond calculations for the effects of electron pair correlations, we call the new method the pairwise correlated generalized valence bond method. PMID:16592172

  9. Correlation between peak energy and Fourier power density spectrum slope in gamma-ray bursts

    NASA Astrophysics Data System (ADS)

    Dichiara, S.; Guidorzi, C.; Amati, L.; Frontera, F.; Margutti, R.

    2016-05-01

    Context. The origin of the gamma-ray burst (GRB) prompt emission still defies explanation, in spite of recent progress made, for example, on the occasional presence of a thermal component in the spectrum along with the ubiquitous non-thermal component that is modelled with a Band function. The combination of finite duration and aperiodic modulations make GRBs hard to characterise temporally. Although correlations between GRB luminosity and spectral hardness on one side and time variability on the other side have long been known, the loose and often arbitrary definition of the latter makes the interpretation uncertain. Aims: We characterise the temporal variability in an objective way and search for a connection with rest-frame spectral properties for a number of well-observed GRBs. Methods: We studied the individual power density spectra (PDS) of 123 long GRBs with measured redshift, rest-frame peak energy Ep,i of the time-averaged ν Fν spectrum, and well-constrained PDS slope α detected with Swift, Fermi and past spacecraft. The PDS were modelled with a power law either with or without a break adopting a Bayesian Markov chain Monte Carlo technique. Results: We find a highly significant Ep,i-α anti-correlation. The null hypothesis probability is ~10-9. Conclusions: In the framework of the internal shock synchrotron model, the Ep,i-α anti-correlation can hardly be reconciled with the predicted Ep,i ∝ Γ-2, unless either variable microphysical parameters of the shocks or continual electron acceleration are assumed. Alternatively, in the context of models based on magnetic reconnection, the PDS slope and Ep,i are linked to the ejecta magnetisation at the dissipation site, so that more magnetised outflows would produce more variable GRB light curves at short timescales (≲1 s), shallower PDS, and higher values of Ep,i. Full Table 1 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc

  10. Correlation between peak energy and Fourier power density spectrum slope in gamma-ray bursts

    NASA Astrophysics Data System (ADS)

    Dichiara, S.; Guidorzi, C.; Amati, L.; Frontera, F.; Margutti, R.

    2016-04-01

    Context. The origin of the gamma-ray burst (GRB) prompt emission still defies explanation, in spite of recent progress made, for example, on the occasional presence of a thermal component in the spectrum along with the ubiquitous non-thermal component that is modelled with a Band function. The combination of finite duration and aperiodic modulations make GRBs hard to characterise temporally. Although correlations between GRB luminosity and spectral hardness on one side and time variability on the other side have long been known, the loose and often arbitrary definition of the latter makes the interpretation uncertain. Aims: We characterise the temporal variability in an objective way and search for a connection with rest-frame spectral properties for a number of well-observed GRBs. Methods: We studied the individual power density spectra (PDS) of 123 long GRBs with measured redshift, rest-frame peak energy Ep,i of the time-averaged ν Fν spectrum, and well-constrained PDS slope α detected with Swift, Fermi and past spacecraft. The PDS were modelled with a power law either with or without a break adopting a Bayesian Markov chain Monte Carlo technique. Results: We find a highly significant Ep,i-α anti-correlation. The null hypothesis probability is ~10-9. Conclusions: In the framework of the internal shock synchrotron model, the Ep,i-α anti-correlation can hardly be reconciled with the predicted Ep,i ∝ Γ-2, unless either variable microphysical parameters of the shocks or continual electron acceleration are assumed. Alternatively, in the context of models based on magnetic reconnection, the PDS slope and Ep,i are linked to the ejecta magnetisation at the dissipation site, so that more magnetised outflows would produce more variable GRB light curves at short timescales (≲1 s), shallower PDS, and higher values of Ep,i. Full Table 1 is only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc

  11. Correlation Energy of the Homogeneous Electron Gas from Adiabatic Connection Fluctuation-Dissipation Theory including Exact Exchange kernel

    NASA Astrophysics Data System (ADS)

    Colonna, Nicola; de Gironcoli, Stefano

    2014-03-01

    We have developed an expression for the electronic correlation energy via the Adiabatic Connection Fluctuation-Dissipation Theorem (ACFDT) going beyond the Random-Phase Approximation (RPA) by including exact exchange contribution to the kernel (RPAx). Our derivation is valid and efficient for general systems. It is based on an eigenvalue decomposition of the time dependent response function of the Many Body system in the limit of vanishing coupling constant, evaluated by Density Functional Perturbation Theory. We tested the accuracy of this approximation on the homogeneous electron gas. Within RPAx, the correlation energy of the homogeneous electron gas improves significantly with respect to the RPA results up to densities of the order of rs ~ 10 . However, beyond this value, the RPAx response function becomes pathological and the approximation breaks down. We have also evaluated the dependence of the correlation energy on the spin magnetization of the system. Both RPA an RPAx are in excellent agreement with accurate Quantum Monte Carlo results.

  12. A comparison of short-term measurements of lake evaporation using eddy correlation and energy budget methods

    USGS Publications Warehouse

    Stannard, D.I.; Rosenberry, D.O.

    1991-01-01

    Concurrent short-term measurements of evaporation from a shallow lake, using eddy correlation and energy budget methods, indicate that sensible and latent heat flux between lake and atmosphere, and energy storage in the lake, may vary considerably across the lake. Measuring net radiation with a net radiometer on the lake appeared to be more accurate than measuring incoming radiation nearby and modeling outgoing radiation. Short-term agreement between the two evaporation measurements was obtained by using an energy storage term that was weighted to account for the area-of-influence of the eddy correlation sensors. Relatively short bursts of evaporation were indicated by the eddy correlation sensors shortly after midnight on two of three occasions. ?? 1991.

  13. Multi-particle correlation observables in high energy nucleus-nucleus collisions

    SciTech Connect

    Stock, R.

    1981-01-01

    Global features of exclusively measured events, including number correlations and vector correlations, and hybrid analysis of measurements of one or two specific fragments like spectator nuclei, high transverse momentum particles, polarization of one particle, etc., are considered. (GHT)

  14. All-electron first principles calculations of the ground and some low-lying excited states of BaI.

    PubMed

    Miliordos, Evangelos; Papakondylis, Aristotle; Tsekouras, Athanasios A; Mavridis, Aristides

    2007-10-01

    The electronic structure of the heavy diatomic molecule BaI has been examined for the first time by ab initio multiconfigurational configuration interaction (MRCI) and coupled cluster (RCCSD(T)) methods. The effects of special relativity have been taken into account through the second-order Douglas-Kroll-Hess approximation. The construction of Omega(omega,omega) potential energy curves allows for the estimation of "experimental" dissociation energies (De) of the first few excited states by exploiting the accurately known De experimental value of the X2Sigma+ ground state. All states examined are of ionic character with a Mulliken charge transfer of 0.5 e- from Ba to I, and this is reflected to large dipole moments ranging from 6 to 11 D. Despite the inherent difficulties of a heavy system like BaI, our results are encouraging. With the exception of bond distances that on the average are calculated 0.05 A longer than the experimental ones, common spectroscopic parameters are in fair agreement with experiment, whereas De values are on the average 10 kcal/mol smaller. PMID:17850123

  15. Ion Beam Analysis Of Silicon-Based Surfaces And Correlation With Surface Energy Measurements

    NASA Astrophysics Data System (ADS)

    Xing, Qian; Herbots, N.; Hart, M.; Bradley, J. D.; Wilkens, B. J.; Sell, D. A.; Sell, Clive H.; Kwong, Henry Mark; Culbertson, R. J.; Whaley, S. D.

    2011-06-01

    The water affinity of Si-based surfaces is quantified by contact angle measurement and surface free energy to explain hydrophobic or hydrophilic behavior of silicone, silicates, and silicon surfaces. Surface defects such as dangling bonds, surface free energy including Lewis acid-base and Lifshitz-van der Waals components are discussed. Water nucleation and condensation is further explained by surface topography. Tapping mode atomic force microscopy (TMAFM) provides statistical analysis of the topography of these Si-based surfaces. The correlation of the above two characteristics describes the behavior of water condensation at Si-based surfaces. Surface root mean square roughness increasing from several Å to several nm is found to provide nucleation sites that expedite water condensation visibly for silica and silicone. Hydrophilic surfaces have a condensation pattern that forms puddles of water while hydrophobic surfaces form water beads. Polymer adsorption on these surfaces alters the water affinity as well as the surface topography, and therefore controls condensation on Si-based surfaces including silicone intraocular lens (IOL). The polymer film is characterized by Rutherford backscattering spectrometry (RBS) in conjunction with 4.265 MeV 12C(α, α)12C, 3.045 MeV 16O(α,α)16O nuclear resonance scattering (NRS), and 2.8 MeV elastic recoil detection (ERD) of hydrogen for high resolution composition and areal density measurements. The areal density of hydroxypropyl methylcellulose (HPMC) film ranges from 1018 atom/cm2 to 1019 atom/cm2 gives the silica or silicone surface a roughness of several Å and a wavelength of 0.16±0.02 μm, and prevents fogging by forming a complete wetting layer during water condensation.

  16. Energy fluctuation of a finite number of interacting bosons: A correlated many-body approach

    NASA Astrophysics Data System (ADS)

    Bhattacharyya, Satadal; Lekala, M. L.; Chakrabarti, Barnali; Rampho, G. J.

    2016-03-01

    We calculate the energy fluctuation of a truly finite number of interacting bosons and study the role of interaction. Although the ideal Bose gas in thermodynamic limit is an exactly solvable problem and analytic expression of various fluctuation measures exists, the experimental Bose-Einstein condensation (BEC) is a nontrivial many-body problem. We employ a two-body correlated basis function and utilize the realistic van der Waals interaction. We calculate the energy fluctuation (△E2) of the interacting trapped bosons and plot △E/2 kB2T2 as a function of T/Tc. In the classical limit △E2 is related to the specific heat per particle cv through the relation △E2=kBT2cv . We have obtained a distinct hump in △E/2 kB2T2 around the condensation point for three-dimesional harmonically trapped Bose gas when the particle number N ≃5000 and above which corresponds to the second-order phase transition. However for finite-size interacting bosons (N ≃ a few hundred) the hump is not sharp, and the maximum in △E/2 kB2T2 can be interpreted as a smooth increase in the scaled fluctuation below Tc and then a decrease above Tc. To illustrate the justification we also calculate cv, which exhibits the same feature, which leads to the conjecture that for finite-sized interacting bosons phase transition is ruled out.

  17. Ion Beam Analysis Of Silicon-Based Surfaces And Correlation With Surface Energy Measurements

    SciTech Connect

    Xing Qian; Herbots, N.; Hart, M.; Bradley, J. D.; Wilkens, B. J.; Sell, D. A.; Culbertson, R. J.; Whaley, S. D.; Sell, Clive H.; Kwong, Henry Mark Jr.

    2011-06-01

    The water affinity of Si-based surfaces is quantified by contact angle measurement and surface free energy to explain hydrophobic or hydrophilic behavior of silicone, silicates, and silicon surfaces. Surface defects such as dangling bonds, surface free energy including Lewis acid-base and Lifshitz-van der Waals components are discussed. Water nucleation and condensation is further explained by surface topography. Tapping mode atomic force microscopy (TMAFM) provides statistical analysis of the topography of these Si-based surfaces. The correlation of the above two characteristics describes the behavior of water condensation at Si-based surfaces. Surface root mean square roughness increasing from several A ring to several nm is found to provide nucleation sites that expedite water condensation visibly for silica and silicone. Hydrophilic surfaces have a condensation pattern that forms puddles of water while hydrophobic surfaces form water beads. Polymer adsorption on these surfaces alters the water affinity as well as the surface topography, and therefore controls condensation on Si-based surfaces including silicone intraocular lens (IOL). The polymer film is characterized by Rutherford backscattering spectrometry (RBS) in conjunction with 4.265 MeV {sup 12}C({alpha}, {alpha}){sup 12}C, 3.045 MeV {sup 16}O({alpha},{alpha}){sup 16}O nuclear resonance scattering (NRS), and 2.8 MeV elastic recoil detection (ERD) of hydrogen for high resolution composition and areal density measurements. The areal density of hydroxypropyl methylcellulose (HPMC) film ranges from 10{sup 18} atom/cm{sup 2} to 10{sup 19} atom/cm{sup 2} gives the silica or silicone surface a roughness of several A ring and a wavelength of 0.16{+-}0.02 {mu}m, and prevents fogging by forming a complete wetting layer during water condensation.

  18. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

    SciTech Connect

    Krause, Katharina; Klopper, Wim

    2013-11-21

    Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn–Sham calculation accounting for spin–orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn–Sham calculations.

  19. Analysis of Correlations between Energy and Residue Fluctuations in Native Proteins and Determination of Specific Sites for Binding

    NASA Astrophysics Data System (ADS)

    Haliloglu, Turkan; Erman, Burak

    2009-02-01

    The Gaussian network model is used to derive the correlations between energy and residue fluctuations in native proteins. Residues are identified that respond strongly to energy fluctuations and that display correlations with the remaining residues of the protein at the highest modes. We postulate that these residues are located at specific sites for drug binding. We test the validity of this postulate on a data set of 33 structurally distinct proteins in the unbound state. Detailed results are presented for drug binding to the HIV protease.

  20. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation

    NASA Astrophysics Data System (ADS)

    Krause, Katharina; Klopper, Wim

    2013-11-01

    Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations.

  1. Probing Collins conjecture with correlation energies and entanglement entropies for the ground state of the helium isoelectronic sequence

    NASA Astrophysics Data System (ADS)

    Ho, Yew Kam; Lin, Yen-Chang

    2016-05-01

    Correlation energy of a quantum system is defined as the difference between its exact energy Eex, and its Hartree-Fock energy EHF. In a recent related development, entanglement measures can be quantified with von Neumann entropy SvN(ρ) = - Tr(ρlog2 ρ) or linear entropy SL(ρ) = 1 - Tr(ρ2) , where ρ is the one-particle reduced density matrix, and Tr(ρ2) is defined as the purity of state. In the present work we calculate SL and SvN for the ground 1s21 S states in helium-like ions for Z = 2 to 15, using configuration interaction (CI) with B-Spline basis up to about 6000 terms to construct the wave functions, and with which density matrix, linear and von Neumann entropies are calculated. We have found close relationship between the reduced correlation energy, defined as Ecorr = (ECI- EHF) /ECI (with ECI being our calculated energy), and SL or SvN. Our results support Collins conjecture that there is a linear relationship between correlation energy and entanglement entropy, i.e., Ecorr = CS, where C is called Collins constant. Using the calculated ground state energies for Z = 2 to Z = 15, and the entanglement measured with linear entropy SL for such states, C is determined as 0.90716. At the meeting, we will present result for Collins constant determined from von Neumann entropy, and details of our calculations. This work was supported by the MOST in Taiwan.

  2. Soft computing analysis of the possible correlation between temporal and energy release patterns in seismic activity

    NASA Astrophysics Data System (ADS)

    Konstantaras, Anthony; Katsifarakis, Emmanouil; Artzouxaltzis, Xristos; Makris, John; Vallianatos, Filippos; Varley, Martin

    2010-05-01

    This paper is a preliminary investigation of the possible correlation of temporal and energy release patterns of seismic activity involving the preparation processes of consecutive sizeable seismic events [1,2]. The background idea is that during periods of low-level seismic activity, stress processes in the crust accumulate energy at the seismogenic area whilst larger seismic events act as a decongesting mechanism releasing considerable energy [3,4]. A dynamic algorithm is being developed aiming to identify and cluster pre- and post- seismic events to the main earthquake following on research carried out by Zubkov [5] and Dobrovolsky [6,7]. This clustering technique along with energy release equations dependent on Richter's scale [8,9] allow for an estimate to be drawn regarding the amount of the energy being released by the seismic sequence. The above approach is being implemented as a monitoring tool to investigate the behaviour of the underlying energy management system by introducing this information to various neural [10,11] and soft computing models [1,12,13,14]. The incorporation of intelligent systems aims towards the detection and simulation of the possible relationship between energy release patterns and time-intervals among consecutive sizeable earthquakes [1,15]. Anticipated successful training of the imported intelligent systems may result in a real-time, on-line processing methodology [1,16] capable to dynamically approximate the time-interval between the latest and the next forthcoming sizeable seismic event by monitoring the energy release process in a specific seismogenic area. Indexing terms: pattern recognition, long-term earthquake precursors, neural networks, soft computing, earthquake occurrence intervals References [1] Konstantaras A., Vallianatos F., Varley M.R. and Makris J. P.: ‘Soft computing modelling of seismicity in the southern Hellenic arc', IEEE Geoscience and Remote Sensing Letters, vol. 5 (3), pp. 323-327, 2008 [2] Eneva M. and

  3. Soft computing analysis of the possible correlation between temporal and energy release patterns in seismic activity

    NASA Astrophysics Data System (ADS)

    Konstantaras, Anthony; Katsifarakis, Emmanouil; Artzouxaltzis, Xristos; Makris, John; Vallianatos, Filippos; Varley, Martin

    2010-05-01

    This paper is a preliminary investigation of the possible correlation of temporal and energy release patterns of seismic activity involving the preparation processes of consecutive sizeable seismic events [1,2]. The background idea is that during periods of low-level seismic activity, stress processes in the crust accumulate energy at the seismogenic area whilst larger seismic events act as a decongesting mechanism releasing considerable energy [3,4]. A dynamic algorithm is being developed aiming to identify and cluster pre- and post- seismic events to the main earthquake following on research carried out by Zubkov [5] and Dobrovolsky [6,7]. This clustering technique along with energy release equations dependent on Richter's scale [8,9] allow for an estimate to be drawn regarding the amount of the energy being released by the seismic sequence. The above approach is being implemented as a monitoring tool to investigate the behaviour of the underlying energy management system by introducing this information to various neural [10,11] and soft computing models [1,12,13,14]. The incorporation of intelligent systems aims towards the detection and simulation of the possible relationship between energy release patterns and time-intervals among consecutive sizeable earthquakes [1,15]. Anticipated successful training of the imported intelligent systems may result in a real-time, on-line processing methodology [1,16] capable to dynamically approximate the time-interval between the latest and the next forthcoming sizeable seismic event by monitoring the energy release process in a specific seismogenic area. Indexing terms: pattern recognition, long-term earthquake precursors, neural networks, soft computing, earthquake occurrence intervals References [1] Konstantaras A., Vallianatos F., Varley M.R. and Makris J. P.: ‘Soft computing modelling of seismicity in the southern Hellenic arc', IEEE Geoscience and Remote Sensing Letters, vol. 5 (3), pp. 323-327, 2008 [2] Eneva M. and

  4. Evidence of multipion dynamical correlation in pion-nucleus interactions at GeV energy

    SciTech Connect

    Gosh, D.; Lahiri, M.; Sen, S.; Deb, A.; Das, S.

    1994-06-01

    This paper presents new data on multiparticle dynamical correlations among produced particles in hadron-nucleus interactions using normalized semi-inclusive rapidity gap correlation function. The experimental data, obtained from {pi}{sup {minus}}-Ag/Br interaction at 350 GeV/c and 200 GeV/c, are compared with the Monte-Carlo simulated values assuming an independent emission, to search for the presence of true dynamical correlations. The result shows the presence of dynamical correlations in small as well as in large gap lengths. 13 refs., 4 figs.

  5. Energy system contribution in a maximal incremental test: correlations with pacing and overall performance in a 10-km running trial

    PubMed Central

    Damasceno, M.V.; Pasqua, L.A.; Lima-Silva, A.E.; Bertuzzi, R.

    2015-01-01

    This study aimed to verify the association between the contribution of energy systems during an incremental exercise test (IET), pacing, and performance during a 10-km running time trial. Thirteen male recreational runners completed an incremental exercise test on a treadmill to determine the respiratory compensation point (RCP), maximal oxygen uptake (V˙O2max), peak treadmill speed (PTS), and energy systems contribution; and a 10-km running time trial (T10-km) to determine endurance performance. The fractions of the aerobic (WAER) and glycolytic (WGLYCOL) contributions were calculated for each stage based on the oxygen uptake and the oxygen energy equivalents derived by blood lactate accumulation, respectively. Total metabolic demand (WTOTAL) was the sum of these two energy systems. Endurance performance during the T10-km was moderately correlated with RCP, V˙O2maxand PTS (P<@0.05), and moderate-to-highly correlated with WAER, WGLYCOL, and WTOTAL (P<0.05). In addition, WAER, WGLYCOL, and WTOTAL were also significantly correlated with running speed in the middle (P<0.01) and final (P<0.01) sections of the T10-km. These findings suggest that the assessment of energy contribution during IET is potentially useful as an alternative variable in the evaluation of endurance runners, especially because of its relationship with specific parts of a long-distance race. PMID:26397970

  6. Energy system contribution in a maximal incremental test: correlations with pacing and overall performance in a 10-km running trial.

    PubMed

    Damasceno, M V; Pasqua, L A; Lima-Silva, A E; Bertuzzi, R

    2015-11-01

    This study aimed to verify the association between the contribution of energy systems during an incremental exercise test (IET), pacing, and performance during a 10-km running time trial. Thirteen male recreational runners completed an incremental exercise test on a treadmill to determine the respiratory compensation point (RCP), maximal oxygen uptake (V˙O2max), peak treadmill speed (PTS), and energy systems contribution; and a 10-km running time trial (T10-km) to determine endurance performance. The fractions of the aerobic (WAER) and glycolytic (WGLYCOL) contributions were calculated for each stage based on the oxygen uptake and the oxygen energy equivalents derived by blood lactate accumulation, respectively. Total metabolic demand (WTOTAL) was the sum of these two energy systems. Endurance performance during the T10-km was moderately correlated with RCP, V˙O2max and PTS (P<@0.05), and moderate-to-highly correlated with WAER, WGLYCOL, and WTOTAL (P<0.05). In addition, WAER, WGLYCOL, and WTOTAL were also significantly correlated with running speed in the middle (P<0.01) and final (P<0.01) sections of the T10-km. These findings suggest that the assessment of energy contribution during IET is potentially useful as an alternative variable in the evaluation of endurance runners, especially because of its relationship with specific parts of a long-distance race. PMID:26397970

  7. A jet model for Galactic black-hole X-ray sources: The correlation between cutoff energy and phase lag

    NASA Astrophysics Data System (ADS)

    Reig, P.; Kylafis, N. D.

    2015-12-01

    Context. Galactic black-hole X-ray binaries emit a compact, optically thick, mildy relativistic radio jet when they are in the hard and hard-intermediate states, that is, typically at the beginning and the end of an X-ray outburst. In a series of papers, we have developed a jet model and have shown through Monte Carlo simulations that our model can explain many observational results. Aims: In this work, we investigate one more constraining relationship between the cutoff energy and the phase lag during the early stages of an X-ray outburst of the black-hole X-ray binary GX 339-4: the cutoff energy decreases while the phase lag increases during the brightening of the hard state. Methods: We performed Monte Carlo simulations of the Compton upscattering of soft accretion-disk photons in the jet and computed the phase lag between soft and hard photons and the cutoff energy of the resulting high-energy power law. Results: We demonstrate that our jet model naturally explains the above correlation, with a minor modification consisting of introducing an acceleration zone at the base of the jet. Conclusions: The observed correlation between the cutoff energy and the phase lag in the black-hole binary GX 339-4 suggests that the lags are produced by the hard component. Here we show that this correlation arises naturally if Comptonization in the jet produces these two quantities.

  8. The Effect of Core Correlation on the MP2 Hydration Free Energies of Li(+), Na(+), and K(.).

    PubMed

    Li, Jicun; Wang, Feng

    2016-09-01

    Simple nonpolarizable molecular mechanics potentials were developed for Li(+), Na(+), and K(+) with the adaptive force matching (AFM) method using the second order Møller-Plesset perturbation theory (MP2) with the frozen core approximation as reference. The effects of different choices of core orbitals and basis sets in the MP2 calculations were investigated for Na(+) and Li(+). For Na(+), correlating the 2s2p electrons in MP2 changes its hydration free energy by 18 kJ/mol, which is surprisingly large, constituting to about 5% of the intrinsic hydration free energy of the ion. Whereas correlating the 2s2p electrons with the aug-cc-pCVTZ basis set leads to the best agreement with experiments, with the aug-cc-pVTZ basis set, a better hydration free energy will be obtained if the 2s2p are kept as frozen core orbitals. Even with nonpolarizable energy expressions, the AFM derived ion potentials predict the experimental hydration free energies of the various salts within 2% of experimental values, suggesting the robustness of the fitting procedure. However, the 2% agreement can only be achieved if the core correlation is modeled appropriately in the MP2 reference calculations. PMID:27464064

  9. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory

    NASA Astrophysics Data System (ADS)

    Stoyanova, Alexandrina; Teale, Andrew M.; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

    2013-10-01

    The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress.

  10. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory.

    PubMed

    Stoyanova, Alexandrina; Teale, Andrew M; Toulouse, Julien; Helgaker, Trygve; Fromager, Emmanuel

    2013-10-01

    The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new decomposition of the short-range exchange-correlation energy relies on the auxiliary long-range interacting wavefunction rather than the Kohn-Sham (KS) determinant. The advantage, relative to the traditional KS decomposition, is that the wavefunction part of the energy is now computed with the regular (fully interacting) Hamiltonian. One potential drawback is that, because of double counting, the wavefunction used to compute the energy cannot be obtained by minimizing the energy expression with respect to the wavefunction parameters. The problem is overcome by using short-range optimized effective potentials (OEPs). The resulting combination of OEP techniques with wavefunction theory has been investigated in this work, at the Hartree-Fock (HF) and multi-configuration self-consistent-field (MCSCF) levels. In the HF case, an analytical expression for the energy gradient has been derived and implemented. Calculations have been performed within the short-range local density approximation on H2, N2, Li2, and H2O. Significant improvements in binding energies are obtained with the new decomposition of the short-range energy. The importance of optimizing the short-range OEP at the MCSCF level when static correlation becomes significant has also been demonstrated for H2, using a finite-difference gradient. The implementation of the analytical gradient for MCSCF wavefunctions is currently in progress. PMID:24116558

  11. Limited rotation-invariant pattern recognition using optical wavelet circular harmonic function minimum average correlation energy (MACE) filter

    NASA Astrophysics Data System (ADS)

    Lee, Ha-Woon; Kim, Jeong-Woo; Kim, Cheol S.; Kim, Soo-Joong

    1995-04-01

    The optical wavelet circular harmonic function minimum average correlation energy (WCHF- MACE) filter is proposed. The proposed WCHF-MACE filter uses the wavelet transformed image by Mexican-hat wavelet function for circular harmonic function and the multiple harmonic components of circular harmonic function are used for MACE filter synthesis. The proposed filter has good discrimination compared with the conventional circular harmonic function filter and conventional circular harmonic MACE filter about the limited rotated images. And the filter is made of the type of optical wavelet matched filter (WMF), so that the proposed filter can use the conventional 4f correlator.

  12. Beyond mean-field ground-state energies and correlation properties of a trapped Bose-Einstein condensate

    NASA Astrophysics Data System (ADS)

    Sofianos, S. A.; Das, T. K.; Chakrabarti, B.; Lekala, M. L.; Adam, R. M.; Rampho, G. J.

    2013-01-01

    A two-body correlated basis set is used to develop a many-body theory which is valid for any number of bosons in the trap. The formalism incorporates the van der Waals interaction and two-body correlations in an exact way. The theory has successfully been applied to Bose-Einstein condensates—dilute weakly interacting and also dilute but having a large scattering length. Even in the extreme dilute condition, we observe the breakdown of the shape-independent approximation and the interatomic correlation plays an important role in the large particle-number limit. This correlated many-body calculation can handle, within the two-body correlation approximation, the entire range of atom number of experimentally achieved condensates. Next we successfully push the basis function for large scattering lengths where the mean-field results are manifestly bad. The sharp increase in correlation energy clearly shows the beyond-mean-field effect. We also calculate one-particle densities for various scattering lengths and particle numbers. Our many-body calculation exhibits the finite-size effect in the one-body density.

  13. Picosecond Bunch length and Energy-z correlation measurements at SLAC's A-Line and End Station A

    SciTech Connect

    Molloy, Stephen; Emma, P.; Frisch, J.C.; Iverson, R.H.; Ross, M.; McCormick, D.J.; Ross, Marc C.; Walston, S.; Blackmore, V.; /Oxford U.

    2007-06-27

    We report on measurements of picosecond bunch lengths and the energy-z correlation of the bunch with a high energy electron test beam to the A-line and End Station A (ESA) facilities at SLAC. The bunch length and the energy-z correlation of the bunch are measured at the end of the linac using a synchrotron light monitor diagnostic at a high dispersion point in the A-line and a transverse RF deflecting cavity at the end of the linac. Measurements of the bunch length in ESA were made using high frequency diodes (up to 100 GHz) and pyroelectric detectors at a ceramic gap in the beamline. Modeling of the beam's longitudinal phase space through the linac and A-line to ESA is done using the 2-dimensional tracking program LiTrack, and LiTrack simulation results are compared with data. High frequency diode and pyroelectric detectors are planned to be used as part of a bunch length feedback system for the LCLS FEL at SLAC. The LCLS also plans precise bunch length and energy-z correlation measurements using transverse RF deflecting cavities.

  14. Correlating hydrogen oxidation and evolution activity on platinum at different pH with measured hydrogen binding energy

    SciTech Connect

    Sheng, WC; Zhuang, ZB; Gao, MR; Zheng, J; Chen, JGG; Yan, YS

    2015-01-08

    The hydrogen oxidation/evolution reactions are two of the most fundamental reactions in distributed renewable electrochemical energy conversion and storage systems. The identification of the reaction descriptor is therefore of critical importance for the rational catalyst design and development. Here we report the correlation between hydrogen oxidation/evolution activity and experimentally measured hydrogen binding energy for polycrystalline platinum examined in several buffer solutions in a wide range of electrolyte pH from 0 to 13. The hydrogen oxidation/evolution activity obtained using the rotating disk electrode method is found to decrease with the pH, while the hydrogen binding energy, obtained from cyclic voltammograms, linearly increases with the pH. Correlating the hydrogen oxidation/evolution activity to the hydrogen binding energy renders a monotonic decreasing hydrogen oxidation/evolution activity with the hydrogen binding energy, strongly supporting the hypothesis that hydrogen binding energy is the sole reaction descriptor for the hydrogen oxidation/evolution activity on monometallic platinum.

  15. Correlating hydrogen oxidation and evolution activity on platinum at different pH with measured hydrogen binding energy

    NASA Astrophysics Data System (ADS)

    Sheng, Wenchao; Zhuang, Zhongbin; Gao, Minrui; Zheng, Jie; Chen, Jingguang G.; Yan, Yushan

    2015-01-01

    The hydrogen oxidation/evolution reactions are two of the most fundamental reactions in distributed renewable electrochemical energy conversion and storage systems. The identification of the reaction descriptor is therefore of critical importance for the rational catalyst design and development. Here we report the correlation between hydrogen oxidation/evolution activity and experimentally measured hydrogen binding energy for polycrystalline platinum examined in several buffer solutions in a wide range of electrolyte pH from 0 to 13. The hydrogen oxidation/evolution activity obtained using the rotating disk electrode method is found to decrease with the pH, while the hydrogen binding energy, obtained from cyclic voltammograms, linearly increases with the pH. Correlating the hydrogen oxidation/evolution activity to the hydrogen binding energy renders a monotonic decreasing hydrogen oxidation/evolution activity with the hydrogen binding energy, strongly supporting the hypothesis that hydrogen binding energy is the sole reaction descriptor for the hydrogen oxidation/evolution activity on monometallic platinum.

  16. Correlating hydrogen oxidation and evolution activity on platinum at different pH with measured hydrogen binding energy.

    PubMed

    Sheng, Wenchao; Zhuang, Zhongbin; Gao, Minrui; Zheng, Jie; Chen, Jingguang G; Yan, Yushan

    2015-01-01

    The hydrogen oxidation/evolution reactions are two of the most fundamental reactions in distributed renewable electrochemical energy conversion and storage systems. The identification of the reaction descriptor is therefore of critical importance for the rational catalyst design and development. Here we report the correlation between hydrogen oxidation/evolution activity and experimentally measured hydrogen binding energy for polycrystalline platinum examined in several buffer solutions in a wide range of electrolyte pH from 0 to 13. The hydrogen oxidation/evolution activity obtained using the rotating disk electrode method is found to decrease with the pH, while the hydrogen binding energy, obtained from cyclic voltammograms, linearly increases with the pH. Correlating the hydrogen oxidation/evolution activity to the hydrogen binding energy renders a monotonic decreasing hydrogen oxidation/evolution activity with the hydrogen binding energy, strongly supporting the hypothesis that hydrogen binding energy is the sole reaction descriptor for the hydrogen oxidation/evolution activity on monometallic platinum. PMID:25569511

  17. Effect of Strong Correlations on the High Energy Anomaly in Hole- and Electron-Doped High-Tc Superconductors

    SciTech Connect

    Moritz, B.; Schmitt, F.; Meevasana, W.; Johnston, S.; Motoyama, E.M.; Greven, M.; Lu, D.H.; Kim, C.; Scalettar, R.T.; Shen, Z.-X.; Devereaux, T.P.; /SLAC, SIMES

    2010-02-15

    Recently, angle-resolved photoemission spectroscopy (ARPES) has been used to highlight an anomalously large band renormalization at high binding energies in cuprate superconductors: the high energy 'waterfall' or high energy anomaly (HEA). This paper demonstrates, using a combination of new ARPES measurements and quantum Monte Carlo simulations, that the HEA is not simply the byproduct of matrix element effects, but rather represents a cross-over from a quasi-particle band at low binding energies near the Fermi level to valence bands at higher binding energy, assumed to be of strong oxygen character, in both hole- and electron-doped cuprates. While photoemission matrix elements clearly play a role in changing the aesthetic appearance of the band dispersion, i.e. the 'waterfall'-like behavior, they provide an inadequate description for the physics that underlies the strong band renormalization giving rise to the HEA. Model calculations of the single-band Hubbard Hamiltonian showcase the role played by correlations in the formation of the HEA and uncover significant differences in the HEA energy scale for hole- and electron-doped cuprates. In addition, this approach properly captures the transfer of spectral weight accompanying both hole and electron doping in a correlated material and provides a unifying description of the HEA across both sides of the cuprate phase diagram.

  18. Energy correlations of photon pairs generated by a silicon microring resonator probed by Stimulated Four Wave Mixing.

    PubMed

    Grassani, Davide; Simbula, Angelica; Pirotta, Stefano; Galli, Matteo; Menotti, Matteo; Harris, Nicholas C; Baehr-Jones, Tom; Hochberg, Michael; Galland, Christophe; Liscidini, Marco; Bajoni, Daniele

    2016-01-01

    Compact silicon integrated devices, such as micro-ring resonators, have recently been demonstrated as efficient sources of quantum correlated photon pairs. The mass production of integrated devices demands the implementation of fast and reliable techniques to monitor the device performances. In the case of time-energy correlations, this is particularly challenging, as it requires high spectral resolution that is not currently achievable in coincidence measurements. Here we reconstruct the joint spectral density of photons pairs generated by spontaneous four-wave mixing in a silicon ring resonator by studying the corresponding stimulated process, namely stimulated four wave mixing. We show that this approach, featuring high spectral resolution and short measurement times, allows one to discriminate between nearly-uncorrelated and highly-correlated photon pairs. PMID:27032688

  19. Energy correlations of photon pairs generated by a silicon microring resonator probed by Stimulated Four Wave Mixing

    PubMed Central

    Grassani, Davide; Simbula, Angelica; Pirotta, Stefano; Galli, Matteo; Menotti, Matteo; Harris, Nicholas C.; Baehr-Jones, Tom; Hochberg, Michael; Galland, Christophe; Liscidini, Marco; Bajoni, Daniele

    2016-01-01

    Compact silicon integrated devices, such as micro-ring resonators, have recently been demonstrated as efficient sources of quantum correlated photon pairs. The mass production of integrated devices demands the implementation of fast and reliable techniques to monitor the device performances. In the case of time-energy correlations, this is particularly challenging, as it requires high spectral resolution that is not currently achievable in coincidence measurements. Here we reconstruct the joint spectral density of photons pairs generated by spontaneous four-wave mixing in a silicon ring resonator by studying the corresponding stimulated process, namely stimulated four wave mixing. We show that this approach, featuring high spectral resolution and short measurement times, allows one to discriminate between nearly-uncorrelated and highly-correlated photon pairs. PMID:27032688

  20. Improved dark energy detection through the polarization-assisted cross correlation of the cosmic microwave background with radio sources

    SciTech Connect

    Liu, Guo-Chin; Ng, Kin-Wang; Pen, Ue-Li

    2011-03-15

    Integrated Sachs-Wolfe (ISW) effect can be estimated by cross-correlating the cosmic microwave background (CMB) sky with tracers of the local matter distribution. At late cosmic time, the dark energy-induced decay of gravitation potential generates a cross correlation signal on large angular scales. The dominant noise is the intrinsic CMB anisotropies from the inflationary epoch. In this paper we use CMB polarization to reduce this intrinsic noise. We cross-correlate the microwave sky observed by Wilkinson Microwave Anisotropy Probe (WMAP) with the radio source catalog compiled by NRAO VLA Sky Survey (NVSS) to study the efficiency of the noise suppression. We find that the error bars are reduced by about 4 to 14% and the statistical power in the signal is improved.

  1. Energy correlations of photon pairs generated by a silicon microring resonator probed by Stimulated Four Wave Mixing

    NASA Astrophysics Data System (ADS)

    Grassani, Davide; Simbula, Angelica; Pirotta, Stefano; Galli, Matteo; Menotti, Matteo; Harris, Nicholas C.; Baehr-Jones, Tom; Hochberg, Michael; Galland, Christophe; Liscidini, Marco; Bajoni, Daniele

    2016-04-01

    Compact silicon integrated devices, such as micro-ring resonators, have recently been demonstrated as efficient sources of quantum correlated photon pairs. The mass production of integrated devices demands the implementation of fast and reliable techniques to monitor the device performances. In the case of time-energy correlations, this is particularly challenging, as it requires high spectral resolution that is not currently achievable in coincidence measurements. Here we reconstruct the joint spectral density of photons pairs generated by spontaneous four-wave mixing in a silicon ring resonator by studying the corresponding stimulated process, namely stimulated four wave mixing. We show that this approach, featuring high spectral resolution and short measurement times, allows one to discriminate between nearly-uncorrelated and highly-correlated photon pairs.

  2. Quest for band renormalization and self-energy in correlated f-electron systems

    SciTech Connect

    Durakiewicx, Tomasz

    2009-01-01

    Coexisting energy scales are observed in f-electron materials. Information about some of the low-energy scales is imprinted in the electron self-energy which can be measured by angle-resolved photoemission (ARPES). Such measurements in d-electron materials over the last decade were based on high energy- and momentum-resolution ARPES techniques used to extract the self-energy information from measured spectra. Simultaneously, many-body theoretical approaches have been developed to find a link between self-energy and many-body interactions. Here we show the transcription of such methods from d-electrons to f-electrons by presenting the first example of low energy scales in f-electron material USb{sub 2}, measured with synchrotron-based ARPES. Proposed approach will help in answering the fundamental questions about the complex nature of the heavy fermion state.

  3. Statistical-noise reduction in correlation analysis of high-energy nuclear collisions with event-mixing

    NASA Astrophysics Data System (ADS)

    Ray, R. L.; Bhattarai, P.

    2016-06-01

    The error propagation and statistical-noise reduction method of Reid and Trainor for two-point correlation applications in high-energy collisions is extended to include particle-pair references constructed by mixing two particles from all event-pair combinations within event subsets of arbitrary size. The Reid-Trainor method is also applied to other particle-pair mixing algorithms commonly used in correlation analysis of particle production from high-energy nuclear collisions. The statistical-noise reduction, inherent in the Reid-Trainor event-mixing procedure, is shown to occur for these other event-mixing algorithms as well. Monte Carlo simulation results are presented which verify the predicted degree of noise reduction. In each case the final errors are determined by the bin-wise particle-pair number, rather than by the bin-wise single-particle count.

  4. Inclusion of electron correlation for the target wave function in low- to intermediate-energy e-N2 scattering

    NASA Technical Reports Server (NTRS)

    Weatherford, C. A.; Brown, F. B.; Temkin, A.

    1987-01-01

    In a recent calculation, an exact exchange method was developed for use in the partial-differential-equation approach to electron-molecule scattering and was applied to e-N2 scattering in the fixed-nuclei approximation with an adiabatic polarization potential at low energies (0-10 eV). Integrated elastic cross sections were calculated and found to be lower than experiment at energies both below and above the Pi(g) resonance. It was speculated at that time that improved experimental agreement could be obtained if a correlated target representation were used in place of the uncorrelated one. The present paper implements this suggestion and demonstrates the improved agreement. These calculations are also extended to higher energies (0-30 eV) so asd to include the Sigma(u) resonance. Some discrepancies among the experiments and between experiment and the various calculations at very low energy are noted.

  5. A preliminary evaluation of the correlation between regional energy phosphates and resting state functional connectivity in depression

    PubMed Central

    Zuo, Chun S.; Lin, Pan; Vitaliano, Gordana; Wang, Kristina; Villafuerte, Rosemond; Lukas, Scott E.

    2015-01-01

    Impaired brain energy metabolism is among the leading hypotheses in the pathogenesis of affective disorders and linking energy phosphates with states of tissue-function activity is a novel and non-invasive approach to differentiate healthy from unhealthy states. Resting state functional MRI (fMRI) has been established as an important tool for mapping cerebral regional activity and phosphorous chemical shift imaging (31P CSI) has been applied to measure levels of energy phosphates and phospholipids non-invasively in order to gain insight into the possible etiology of affective disorders. This is an initial attempt to identify the existence of a correlation between regional energy phosphates and connectivity at nodes of the posterior default mode network (DMN). Resting state fMRI in conjunction with 31P 2D CSI was applied to 11 healthy controls and 11 depressed patients at 3 T. We found that differences between the two groups exist in correlation of lateral posterior parietal cortex functional connectivity and regional Pi/PCr. Results of this study indicate that resting-state-fMRI-guided 31P CSI can provide new insight into depression via regional energy phosphates and functional connectivity. PMID:26594618

  6. Inclusion of correlations in the empherical selection of intranuclear cascade nucleons from high energy hadron-nucleus collisions

    NASA Astrophysics Data System (ADS)

    Alsmiller, F. S.; Alsmiller, R. G.

    1989-06-01

    The very high energy (5 GeV to 20 Tev) hadron-nucleus differential particle production model found in the Monte Carlo transport code FLUKA87 has been adapted for inclusion in the transport code HETC88. The empirical selection of intranuclear cascade nucleons has been modified to provide simple correlations with the randomly selected number of hadron-nucleon collisions. A standard method of calculating the extension energy of the compound nucleus preceding an added evaporation step by assuming the particles are produced in a one-dimensional nuclear well is applied. This method, coupled with the above correlations, lead to improved correlations of the excitation energy with the A and Z of the compound nucleus, and then to greatly improved distributions of the residual nuclei following evaporation. The frequency distribution of low enegy ( β < 0.7) charged particles show good agreement with experiment for 200 GeV protons incident on emulsions. Average multiplicities of showe and grey particles after evaporation for protons and pions incident on several elements are also compared with experiment.

  7. Correlation Energy of 3D Spin-Polarized Electron Gas: A Single Interpolation Between High- and Low-Density Limits

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei; Perdew, John; Seidl, Michael

    2008-03-01

    We present an analytic model for the correlation energy per electron ec(rs,ζ) in the three-dimensional (3D) uniform electron gas, covering the full range 0<=rs<∞ and 0<=ζ<=1 of the density parameter rs and the relative spin polarization ζ. An interpolation is made between the exactly known high-density (rs->0) and low-density (rs->∞) limits, using a formula which (unlike previous ones) has the right analytic structures in both limits. We find that there is almost enough information available from these limits to determine the correlation energy over the full range. By minimal fitting to numerical quantum Monte Carlo data, we predict the value of b1(ζ) at ζ=0 close to the theoretical value [1], where b1(ζ) is the coefficient of the rsterm in the high-density expansion. The model finds correlation energies for the unpolarized (ζ=0) and fully polarized (ζ=1) cases in excellent agreement with Monte Carlo data. [1] T. Endo, M. Horiuchi, Y. Takada and H. Yasuhara, Phys. Rev. B 59, 7367 (1999)

  8. Three-hadron angular correlations in high-energy proton-proton and nucleus-nucleus collisions from perturbative QCD

    SciTech Connect

    Ayala, Alejandro; Ortiz, Antonio; Paic, Guy; Jalilian-Marian, Jamal; Magnin, J.; Tejeda-Yeomans, Maria Elena

    2011-08-15

    We study three-hadron azimuthal angular correlations in high-energy proton-proton and central nucleus-nucleus collisions at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider at midrapidity. We use the leading-order parton matrix elements for 2{yields}3 processes and include the effect of parton energy loss in the quark-gluon plasma using the modified fragmentation function approach. For the case when the produced hadrons have either the same or not too different momenta, we observe two away-side peaks at 2{pi}/3 and 4{pi}/3. We consider the dependence of the angular correlations on energy loss parameters that have been used in studies of single inclusive hadron production at RHIC. Our results on the angular dependence of the cross section agree well with preliminary data by the PHENIX Collaboration. We comment on the possible contribution of 2{yields}3 processes to dihadron angular correlations and how a comparison of the two processes may help characterize the plasma further.

  9. Motion and energy dissipation of secondary electrons, positrons and hadrons correlated with terrestrial gamma-ray flashes

    NASA Astrophysics Data System (ADS)

    Koehn, Christoph; Ebert, Ute

    2015-04-01

    Thunderstorms can emit high-energy particles, photons with energies of up to at least 40 MeV, leptons (electrons, positrons) and hadrons (neutrons and protons) with energies of tens of MeV. Some of these events have been correlated with negative lightning leaders propagating upwards in the cloud. For particular lightning events we show that photons, leptons and hadrons can reach ground altitude as well as satellite altitude, and we present the number as well as the spatial and energy distribution of photons, leptons and hadrons. We have reviewed the latest literature on cross sections for collisions of photons, leptons and hadrons with air molecules and have implemented them in our Monte Carlo code. We initialize a photon beam with the characteristic energy distribution of a TGF at thunderstorm altitude and we use the Monte Carlo model to trace these photons; we include the production of secondary electrons through photoionization, Compton scattering and pair production, the production of positrons through pair production as well as the production of neutrons and protons through photonuclear processes. Subsequently we calculate the motion and energy dissipation of these leptons and hadrons with the feedback of electrons and positrons producing new photons through Bremsstrahlung and through positron annihilation at shell electrons. Additionally we provide analytic estimates for the energy losses of photons, leptons and hadrons in the energy range between 0.03 eV and 100 MeV based on the relevant cross sections. We provide the spectral analysis of how many photons, leptons and hadrons will reach ground or satellite altitude and what their energies are, depending on the initial photon energy. This is of particular interest because of campaigns measuring fluxes of all these species at 0 and 500 km altitude without knowing the actual energies of initial electrons converting into photons within a thundercloud.

  10. Correlates of Concurrent Energy Drink and Alcohol Use among Socially Active Adults

    PubMed Central

    Wells, Brooke E.; Kelly, Brian C.; Pawson, Mark; LeClair, Amy; Parsons, Jeffrey T.; Golub, Sarit A.

    2013-01-01

    Background Research indicates that energy drink consumption and the combined use of energy drinks and alcohol are popular among young adults, although this research has typically focused on college students. Because of the potential for harms associated with this combination, it is critical to understand use among adults in nightlife scenes who may be most at risk for harms associated with combined energy drink and alcohol consumption. Objectives By focusing our sample on individuals in a range of nightlife scenes, we aim to gain a deeper understanding of the demographic factors associated with energy drink use and combined energy drink and alcohol consumption to benefit the targeting of intervention and prevention efforts beyond college campuses. Methods Using a field-based survey in New York City to survey adults active in various nightlife scenes, this study reports on the survey results of 1476 venue patrons at venues in five nightlife scenes in addition to college bar scenes Results Men, younger individuals, Latinos, and sexual minority individuals reported higher prevalence of recent energy drink consumption. Younger individuals, men, and those recruited in gay venues reported higher prevalence of combining alcohol and energy drinks. Conclusion These findings provide information useful to target education and prevention efforts. They also suggest the need for additional research to understand differences in motivations for use and in the behavioral and alcohol-related outcomes associated with consuming energy drinks and combining them with alcohol. PMID:23030475

  11. Accurate double many-body expansion potential energy surface of HS2A2A‧) by scaling the external correlation

    NASA Astrophysics Data System (ADS)

    Lu-Lu, Zhang; Yu-Zhi, Song; Shou-Bao, Gao; Yuan, Zhang; Qing-Tian, Meng

    2016-05-01

    A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method, such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal·mol‑1. The topographical features of the HS2(A2A‧) global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS2(A2A‧) can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system. Project supported by the National Natural Science Foundation of China (Grant No. 11304185), the Taishan Scholar Project of Shandong Province, China, the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022), the Shandong Province Higher Educational Science and Technology Program, China (Grant No. J15LJ03), the China Postdoctoral Science Foundation (Grant No. 2014M561957), and the Post-doctoral Innovation Project of Shandong Province, China (Grant No. 201402013).

  12. The correlation of x-ray emission with pinch energy in a 1.5 kJ plasma focus

    NASA Astrophysics Data System (ADS)

    Hussain, S. S.; Ahmad, S.; Lee, S.; Zakaullah, M.

    2007-08-01

    Correlation of x-ray emission with pinch energy from a 1.5 kJ Mather-type plasma focus device for Ag and Sn inserts at the Cu tapered anode tip is reported. The space and time resolved x-ray emission characteristics are investigated by using a simple pinhole camera with appropriate filters and a multichannel pin-diode spectrometer. High voltage probe and Rogowski coil signals are used to estimate the pinch energy. At optimum conditions, the maximum x-ray yield in 4π-geometry is found to be 9 and 8 J/shot with efficiency of 0.6% and 0.5% for Sn and Ag inserted anodes. This is despite the fact that input energy converted to pinch energy is lower at 8% for Sn insert compared with 15% for the Ag insert. An increase in x-ray yield with an increase in pinch energy is observed for Sn as well as Ag. Pinhole images reveal that x-rays of energy less than 5 keV are emitted from the focus region and the high-energy x-rays are emanated from the anode tip.

  13. Beam Energy Dependence of the Third Harmonic of Azimuthal Correlations in Au+Au Collisions at RHIC.

    PubMed

    Adamczyk, L; Adkins, J K; Agakishiev, G; Aggarwal, M M; Ahammed, Z; Alekseev, I; Aparin, A; Arkhipkin, D; Aschenauer, E C; Attri, A; Averichev, G S; Bai, X; Bairathi, V; Bellwied, R; Bhasin, A; Bhati, A K; Bhattarai, P; Bielcik, J; Bielcikova, J; Bland, L C; Bordyuzhin, I G; Bouchet, J; Brandenburg, J D; Brandin, A V; Bunzarov, I; Butterworth, J; Caines, H; Calderón de la Barca Sánchez, M; Campbell, J M; Cebra, D; Chakaberia, I; Chaloupka, P; Chang, Z; Chatterjee, A; Chattopadhyay, S; Chen, J H; Chen, X; Cheng, J; Cherney, M; Christie, W; Contin, G; Crawford, H J; Das, S; De Silva, L C; Debbe, R R; Dedovich, T G; Deng, J; Derevschikov, A A; di Ruzza, B; Didenko, L; Dilks, C; Dong, X; Drachenberg, J L; Draper, J E; Du, C M; Dunkelberger, L E; Dunlop, J C; Efimov, L G; Engelage, J; Eppley, G; Esha, R; Evdokimov, O; Eyser, O; Fatemi, R; Fazio, S; Federic, P; Fedorisin, J; Feng, Z; Filip, P; Fisyak, Y; Flores, C E; Fulek, L; Gagliardi, C A; Garand, D; Geurts, F; Gibson, A; Girard, M; Greiner, L; Grosnick, D; Gunarathne, D S; Guo, Y; Gupta, S; Gupta, A; Guryn, W; Hamad, A I; Hamed, A; Haque, R; Harris, J W; He, L; Heppelmann, S; Heppelmann, S; Hirsch, A; Hoffmann, G W; Horvat, S; Huang, T; Huang, X; Huang, B; Huang, H Z; Huck, P; Humanic, T J; Igo, G; Jacobs, W W; Jang, H; Jentsch, A; Jia, J; Jiang, K; Judd, E G; Kabana, S; Kalinkin, D; Kang, K; Kauder, K; Ke, H W; Keane, D; Kechechyan, A; Khan, Z H; Kikoła, D P; Kisel, I; Kisiel, A; Kochenda, L; Koetke, D D; Kosarzewski, L K; Kraishan, A F; Kravtsov, P; Krueger, K; Kumar, L; Lamont, M A C; Landgraf, J M; Landry, K D; Lauret, J; Lebedev, A; Lednicky, R; Lee, J H; Li, X; Li, C; Li, X; Li, Y; Li, W; Lin, T; Lisa, M A; Liu, F; Ljubicic, T; Llope, W J; Lomnitz, M; Longacre, R S; Luo, X; Ma, R; Ma, G L; Ma, Y G; Ma, L; Magdy, N; Majka, R; Manion, A; Margetis, S; Markert, C; Matis, H S; McDonald, D; McKinzie, S; Meehan, K; Mei, J C; Minaev, N G; Mioduszewski, S; Mishra, D; Mohanty, B; Mondal, M M; Morozov, D A; Mustafa, M K; Nandi, B K; Nasim, Md; Nayak, T K; Nigmatkulov, G; Niida, T; Nogach, L V; Noh, S Y; Novak, J; Nurushev, S B; Odyniec, G; Ogawa, A; Oh, K; Okorokov, V A; Olvitt, D; Page, B S; Pak, R; Pan, Y X; Pandit, Y; Panebratsev, Y; Pawlik, B; Pei, H; Perkins, C; Pile, P; Pluta, J; Poniatowska, K; Porter, J; Posik, M; Poskanzer, A M; Pruthi, N K; Putschke, J; Qiu, H; Quintero, A; Ramachandran, S; Raniwala, S; Raniwala, R; Ray, R L; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Ruan, L; Rusnak, J; Rusnakova, O; Sahoo, N R; Sahu, P K; Sakrejda, I; Salur, S; Sandweiss, J; Sarkar, A; Schambach, J; Scharenberg, R P; Schmah, A M; Schmidke, W B; Schmitz, N; Seger, J; Seyboth, P; Shah, N; Shahaliev, E; Shanmuganathan, P V; Shao, M; Sharma, A; Sharma, B; Sharma, M K; Shen, W Q; Shi, Z; Shi, S S; Shou, Q Y; Sichtermann, E P; Sikora, R; Simko, M; Singha, S; Skoby, M J; Smirnov, N; Smirnov, D; Solyst, W; Song, L; Sorensen, P; Spinka, H M; Srivastava, B; Stanislaus, T D S; Stepanov, M; Stock, R; Strikhanov, M; Stringfellow, B; Sumbera, M; Summa, B; Sun, Z; Sun, X M; Sun, Y; Surrow, B; Svirida, D N; Tang, Z; Tang, A H; Tarnowsky, T; Tawfik, A; Thäder, J; Thomas, J H; Timmins, A R; Tlusty, D; Todoroki, T; Tokarev, M; Trentalange, S; Tribble, R E; Tribedy, P; Tripathy, S K; Tsai, O D; Ullrich, T; Underwood, D G; Upsal, I; Van Buren, G; van Nieuwenhuizen, G; Vandenbroucke, M; Varma, R; Vasiliev, A N; Vertesi, R; Videbæk, F; Vokal, S; Voloshin, S A; Vossen, A; Wang, F; Wang, G; Wang, J S; Wang, H; Wang, Y; Wang, Y; Webb, G; Webb, J C; Wen, L; Westfall, G D; Wieman, H; Wissink, S W; Witt, R; Wu, Y; Xiao, Z G; Xie, W; Xie, G; Xin, K; Xu, Y F; Xu, Q H; Xu, N; Xu, H; Xu, Z; Xu, J; Yang, S; Yang, Y; Yang, Y; Yang, C; Yang, Y; Yang, Q; Ye, Z; Ye, Z; Yepes, P; Yi, L; Yip, K; Yoo, I-K; Yu, N; Zbroszczyk, H; Zha, W; Zhang, X P; Zhang, Y; Zhang, J; Zhang, J; Zhang, S; Zhang, S; Zhang, Z; Zhang, J B; Zhao, J; Zhong, C; Zhou, L; Zhu, X; Zoulkarneeva, Y; Zyzak, M

    2016-03-18

    We present results from a harmonic decomposition of two-particle azimuthal correlations measured with the STAR detector in Au+Au collisions for energies ranging from sqrt[s_{NN}]=7.7 to 200 GeV. The third harmonic v_{3}^{2}{2}=⟨cos3(ϕ_{1}-ϕ_{2})⟩, where ϕ_{1}-ϕ_{2} is the angular difference in azimuth, is studied as a function of the pseudorapidity difference between particle pairs Δη=η_{1}-η_{2}. Nonzero v_{3}^{2}{2} is directly related to the previously observed large-Δη narrow-Δϕ ridge correlations and has been shown in models to be sensitive to the existence of a low viscosity quark gluon plasma phase. For sufficiently central collisions, v_{3}^{2}{2} persist down to an energy of 7.7 GeV, suggesting that quark gluon plasma may be created even in these low energy collisions. In peripheral collisions at these low energies, however, v_{3}^{2}{2} is consistent with zero. When scaled by the pseudorapidity density of charged-particle multiplicity per participating nucleon pair, v_{3}^{2}{2} for central collisions shows a minimum near sqrt[s_{NN}]=20  GeV. PMID:27035295

  14. A Correlated Study of the Response of a Satellite to Acoustic Radiation Using Statistical Energy Analysis and Acoustic Test Data

    SciTech Connect

    CAP,JEROME S.; TRACEY,BRIAN

    1999-11-15

    Aerospace payloads, such as satellites, are subjected to vibroacoustic excitation during launch. Sandia's MTI satellite has recently been certified to this environment using a combination of base input random vibration and reverberant acoustic noise. The initial choices for the acoustic and random vibration test specifications were obtained from the launch vehicle Interface Control Document (ICD). In order to tailor the random vibration levels for the laboratory certification testing, it was necessary to determine whether vibration energy was flowing across the launch vehicle interface from the satellite to the launch vehicle or the other direction. For frequencies below 120 Hz this issue was addressed using response limiting techniques based on results from the Coupled Loads Analysis (CLA). However, since the CLA Finite Element Analysis FEA model was only correlated for frequencies below 120 Hz, Statistical Energy Analysis (SEA) was considered to be a better choice for predicting the direction of the energy flow for frequencies above 120 Hz. The existing SEA model of the launch vehicle had been developed using the VibroAcoustic Payload Environment Prediction System (VAPEPS) computer code [1]. Therefore, the satellite would have to be modeled using VAPEPS as well. As is the case for any computational model, the confidence in its predictive capability increases if one can correlate a sample prediction against experimental data. Fortunately, Sandia had the ideal data set for correlating an SEA model of the MTI satellite--the measured response of a realistic assembly to a reverberant acoustic test that was performed during MTI's qualification test series. The first part of this paper will briefly describe the VAPEPS modeling effort and present the results of the correlation study for the VAPEPS model. The second part of this paper will present the results from a study that used a commercial SEA software package [2] to study the effects of in-plane modes and to

  15. Comparison of a new calculation of energy-energy correlations with e+e---> hadrons data at the Z0 resonance

    NASA Astrophysics Data System (ADS)

    Abe, K.; Abt, I.; Ahn, C. J.; Akagi, T.; Allen, N. J.; Ash, W. W.; Aston, D.; Baird, K. G.; Baltay, C.; Band, H. R.; Barakat, M. B.; Baranko, G.; Bardon, O.; Barklow, T.; Bazarko, A. O.; Ben-David, R.; Benvenuti, A. C.; Bienz, T.; Bilei, G. M.; Bisello, D.; Blaylock, G.; Bogart, J. R.; Bolton, T.; Bower, G. R.; Brau, J. E.; Breidenbach, M.; Bugg, W. M.; Burke, D.; Burnett, T. H.; Burrows, P. N.; Busza, W.; Calcaterra, A.; Caldwell, D. O.; Calloway, D.; Camanzi, B.; Carpinelli, M.; Cassell, R.; Castaldi, R.; Castro, A.; Cavalli-Sforza, M.; Church, E.; Cohn, H. O.; Coller, J. A.; Cook, V.; Cotton, R.; Cowan, R. F.; Coyne, D. G.; D'oliveira, A.; Damerell, C. J.; Daoudi, M.; de Sangro, R.; de Simone, P.; dell'orso, R.; Dima, M.; Du, P. Y.; Dubois, R.; Eisenstein, B. I.; Elia, R.; Falciai, D.; Fan, C.; Fero, M. J.; Frey, R.; Furuno, K.; Gillman, T.; Gladding, G.; Gonzalez, S.; Hallewell, G. D.; Hart, E. L.; Hasegawa, Y.; Hedges, S.; Hertzbach, S. S.; Hildreth, M. D.; Huber, J.; Huffer, M. E.; Hughes, E. W.; Hwang, H.; Iwasaki, Y.; Jackson, D. J.; Jacques, P.; Jaros, J.; Johnson, A. S.; Johnson, J. R.; Johnson, R. A.; Junk, T.; Kajikawa, R.; Kalelkar, M.; Karliner, I.; Kawahara, H.; Kendall, H. W.; Kim, Y.; King, M. E.; King, R.; Kofler, R. R.; Krishna, N. M.; Kroeger, R. S.; Labs, J. F.; Langston, M.; Lath, A.; Lauber, J. A.; Leith, D. W.; Liu, X.; Loreti, M.; Lu, A.; Lynch, H. L.; Ma, J.; Mancinelli, G.; Manly, S.; Mantovani, G.; Markiewicz, T. W.; Maruyama, T.; Massetti, R.; Masuda, H.; Mazzucato, E.; McKemey, A. K.; Meadows, B. T.; Messner, R.; Mockett, P. M.; Moffeit, K. C.; Mours, B.; Müller, G.; Muller, D.; Nagamine, T.; Nauenberg, U.; Neal, H.; Nussbaum, M.; Ohnishi, Y.; Osborne, L. S.; Panvini, R. S.; Park, H.; Pavel, T. J.; Peruzzi, I.; Piccolo, M.; Piemontese, L.; Pieroni, E.; Pitts, K. T.; Plano, R. J.; Prepost, R.; Prescott, C. Y.; Punkar, G. D.; Quigley, J.; Ratcliff, B. N.; Reeves, T. W.; Rensing, P. E.; Rochester, L. S.; Rothberg, J. E.; Rowson, P. C.; Russell, J. J.; Saxton, O. H.; Schalk, T.; Schindler, R. H.; Schneekloth, U.; Schumm, B. A.; Seiden, A.; Sen, S.; Serbo, V. V.; Shaevitz, M. H.; Shank, J. T.; Shapiro, G.; Shapiro, S. L.; Sherden, D. J.; Simopoulos, C.; Sinev, N. B.; Smith, S. R.; Snyder, J. A.; Stamer, P.; Steiner, H.; Steiner, R.; Strauss, M. G.; Su, D.; Suekane, F.; Sugiyama, A.; Suzuki, S.; Swartz, M.; Szumilo, A.; Takahashi, T.; Taylor, F. E.; Torrence, E.; Turk, J. D.; Usher, T.; Va'vra, J.; Vannini, C.; Vella, E.; Venuti, J. P.; Verdier, R.; Verdini, P. G.; Wagner, S. R.; Waite, A. P.; Watts, S. J.; Weidemann, A. W.; Weiss, E.; Whitaker, J. S.; White, S. L.; Wickens, F. J.; Williams, D. A.; Williams, D. C.; Williams, S. H.; Willocq, S.; Wilson, R. J.; Wisniewski, W. J.; Woods, M.; Word, G. B.; Wyss, J.; Yamamoto, R. K.; Yamartino, J. M.; Yang, X.; Yellin, S. J.; Young, C. C.; Yuta, H.; Zapalac, G.; Zdarko, R. W.; Zeitlin, C.; Zhang, Z.; Zhou, J.

    1995-10-01

    We have compared a new QCD calculation by Clay and Ellis of energy-energy correlations (EEC's) and their asymmetry (AEEC's) in e+e- annihilation into hadrons with data collected by the SLD experiment at SLAC. From fits of the new calculation, complete at O(α2s), we obtained αs(M2Z)=0.1184+/-0.0031(expt)+/-0.0129(theory) (EEC) and αs(M2Z)=0.1120+/-0.0034(expt)+/-0.0036(theory) (AEEC). The EEC result is significantly lower than that obtained from comparable fits using the O(α2s) calculation of Kunszt and Nason.

  16. Determination of alpha/sub s/ from energy-energy correlations in e/sup +/e/sup -/ annihilation at 29 GeV

    SciTech Connect

    Wood, D.R.

    1987-10-01

    We have studied the energy-energy correlation in e/sup +/e/sup -/ annihilation into hadrons at ..sqrt..s = 29 GeV using the Mark II detector at PEP. We find to O(..cap alpha../sub s//sup 2/) that ..cap alpha../sub s/ = 0.158 +- .003 +- .008 if hadronization is described by string fragmentation. Independent fragmentation schemes give ..cap alpha../sub s/ = .10 - .14, and give poor agreement with the data. A leading-log shower fragmentation model is found to describe the data well.

  17. Energy Correlation among Three Photoelectrons Emitted in Core-Valence-Valence Triple Photoionization of Ne

    SciTech Connect

    Hikosaka, Y.; Soejima, K.; Lablanquie, P.; Penent, F.; Palaudoux, J.; Andric, L.; Shigemasa, E.; Suzuki, I. H.; Nakano, M.; Ito, K.

    2011-09-09

    The direct observation of triple photoionization involving one inner shell and two valence electrons is reported. The energy distribution of the three photoelectrons emitted from Ne is obtained using a very efficient multielectron coincidence method using the magnetic bottle electron spectroscopic technique. A predominance of the direct path to triple photoionization for the formation of Ne{sup 3+} in the 1s2s{sup 2}2p{sup 4} configuration is observed. It is demonstrated that the energy distribution evolves with photon energy and indicates a significant difference with triple photoionization involving only valence electrons.

  18. Energy Correlation among Three Photoelectrons Emitted in Core-Valence-Valence Triple Photoionization of Ne

    NASA Astrophysics Data System (ADS)

    Hikosaka, Y.; Lablanquie, P.; Penent, F.; Palaudoux, J.; Andric, L.; Soejima, K.; Shigemasa, E.; Suzuki, I. H.; Nakano, M.; Ito, K.

    2011-09-01

    The direct observation of triple photoionization involving one inner shell and two valence electrons is reported. The energy distribution of the three photoelectrons emitted from Ne is obtained using a very efficient multielectron coincidence method using the magnetic bottle electron spectroscopic technique. A predominance of the direct path to triple photoionization for the formation of Ne3+ in the 1s2s22p4 configuration is observed. It is demonstrated that the energy distribution evolves with photon energy and indicates a significant difference with triple photoionization involving only valence electrons.

  19. Energy correlation among three photoelectrons emitted in core-valence-valence triple photoionization of Ne.

    PubMed

    Hikosaka, Y; Lablanquie, P; Penent, F; Palaudoux, J; Andric, L; Soejima, K; Shigemasa, E; Suzuki, I H; Nakano, M; Ito, K

    2011-09-01

    The direct observation of triple photoionization involving one inner shell and two valence electrons is reported. The energy distribution of the three photoelectrons emitted from Ne is obtained using a very efficient multielectron coincidence method using the magnetic bottle electron spectroscopic technique. A predominance of the direct path to triple photoionization for the formation of Ne3+ in the 1s 2s2 2p4 configuration is observed. It is demonstrated that the energy distribution evolves with photon energy and indicates a significant difference with triple photoionization involving only valence electrons. PMID:22026663

  20. The broad away side of azimuthal correlations: 3 vs 2 final state particles in high energy nuclear collisions

    SciTech Connect

    Ayala, Alejandro; Ortiz, Antonio; Paic, Guy; Jalilian-Marian, Jamal; Magnin, Javier; Tejeda-Yeomans, Maria Elena

    2011-04-26

    In high energy heavy ion collisions at RHIC there are important aspects of the medium induced dynamics, that are still not well understood. In particular, there is a broadening and even a double hump structure of the away-side peak appearing in azimuthal correlation studies in Au+Au collisions which is absent in p+p collisions at the same energies. These features are already present but suppressed in p+p collisions: 2 to 3 parton processes produce such structures but are suppressed with respect to 2 to 2 processes. We argue that in A+A collisions the different geometry for the trajectories of 3 as opposed to 2 particles in the final state, together with the medium induced energy loss effects on the different cross sections, create a scenario that enhances processes with 3 particles in the final state, which gives on average this double hump structure.

  1. Two-particle correlations in high-energy collisions and the gluon four-point function

    SciTech Connect

    Dumitru, Adrian; Jalilian-Marian, Jamal

    2010-05-01

    We derive the rapidity evolution equation for the gluon four-point function in the dilute regime and at small x from the JIMWLK functional equation. We show that beyond leading order in N{sub c} the mean field (Gaussian) approximation where the four-point function is factorized into a product of two-point functions is violated. We calculate these factorization breaking terms and show that they contribute at leading order in N{sub c} to correlations of two produced gluons as a function of their relative rapidity and azimuthal angle, for generic (rather than back-to-back) angles. Such two-particle correlations have been studied experimentally at the BNL-RHIC collider and could be scrutinized also for pp (and, in the future, also AA) collisions at the CERN-LHC accelerator.

  2. Forward-Backward Multiplicity Correlations in Symmetric and Asymmetric High Energy Collisions

    NASA Astrophysics Data System (ADS)

    Ugoccioni, Roberto

    2003-07-01

    Forward-backward correlations are explored within the two-component clan model of multiparticle production. It is found that existing data are well described, and, in hh collisions, that clans must be allowed to leak particles from one hemisphere to the other. General formulae given for the symmetric case are then extended to the asymmetric one, which is relevant for pA and AB collisions.

  3. Correlation of high energy muons with primary composition in extensive air shower

    NASA Technical Reports Server (NTRS)

    Chou, C.; Higashi, S.; Hiraoka, N.; Ozaki, S.; Sato, T.; Suwada, T.; Takahasi, T.; Umeda, H.

    1985-01-01

    An experimental investigation of high energy muons above 200 GeV in extensive air showers has been made for studying high energy interaction and primary composition of cosmic rays of energies in the range 10 to the 14th power approx. 10 to the 15th power eV. The muon energies are estimated from the burst sizes initiated by the muons in the rock, which are measured by four layers of proportional counters, each of area 5 x 2.6 sq m, placed at 30 m.w.e. deep, Funasaka tunnel vertically below the air shower array. These results are compared with Monte Carlo simulations based on the scaling model and the fireball model for two primary compositions, all proton and mixed.

  4. Long range rapidity correlations and jet production in high energy nuclear collisions

    SciTech Connect

    STAR Collaboration; Abelev, Betty

    2010-07-05

    The STAR Collaboration at RHIC presents a systematic study of high transverse momentum charged di-hadron correlations at small azimuthal pair separation {Delta}{phi}, in d+Au and central Au+Au collisions at {radical}s{sub NN} = 200 GeV. Significant correlated yield for pairs with large longitudinal separation {Delta}{eta} is observed in central Au+Au, in contrast to d+Au collisions. The associated yield distribution in {Delta}{eta} x {delta}{phi} can be decomposed into a narrow jet-like peak at small angular separation which has a similar shape to that found in d+Au collisions, and a component which is narrow in {Delta}{phi} and depends only weakly on {Delta}{eta}, the 'ridge'. Using two systematically independent analyses, finite ridge yield is found to persist for trigger p{sub t} > 6 GeV/c, indicating that it is correlated with jet production. The transverse momentum spectrum of hadrons comprising the ridge is found to be similar to that of bulk particle production in the measured range (2 < p{sub t} < 4 GeV/c).

  5. Long range rapidity correlations and jet production in high energy nuclear collisions

    NASA Astrophysics Data System (ADS)

    Abelev, B. I.; Aggarwal, M. M.; Ahammed, Z.; Alakhverdyants, A. V.; Anderson, B. D.; Arkhipkin, D.; Averichev, G. S.; Balewski, J.; Barannikova, O.; Barnby, L. S.; Baudot, J.; Baumgart, S.; Beavis, D. R.; Bellwied, R.; Benedosso, F.; Betancourt, M. J.; Betts, R. R.; Bhasin, A.; Bhati, A. K.; Bichsel, H.; Bielcik, J.; Bielcikova, J.; Biritz, B.; Bland, L. C.; Bnzarov, I.; Bombara, M.; Bonner, B. E.; Bouchet, J.; Braidot, E.; Brandin, A. V.; Bruna, E.; Bueltmann, S.; Burton, T. P.; Bystersky, M.; Cai, X. Z.; Caines, H.; Sánchez, M. Calderón De La Barca; Catu, O.; Cebra, D.; Cendejas, R.; Cervantes, M. C.; Chajecki, Z.; Chaloupka, P.; Chattopadhyay, S.; Chen, H. F.; Chen, J. H.; Chen, J. Y.; Cheng, J.; Cherney, M.; Chikanian, A.; Choi, K. E.; Christie, W.; Clarke, R. F.; Codrington, M. J. M.; Corliss, R.; Cormier, T. M.; Cosentino, M. R.; Cramer, J. G.; Crawford, H. J.; Das, D.; Dash, S.; Daugherity, M.; de Silva, L. C.; Dedovich, T. G.; Dephillips, M.; Derevschikov, A. A.; de Souza, R. Derradi; Didenko, L.; Djawotho, P.; Dogra, S. M.; Dong, X.; Drachenberg, J. L.; Draper, J. E.; Dunlop, J. C.; Mazumdar, M. R. Dutta; Efimov, L. G.; Elhalhuli, E.; Elnimr, M.; Engelage, J.; Eppley, G.; Erazmus, B.; Estienne, M.; Eun, L.; Fachini, P.; Fatemi, R.; Fedorisin, J.; Feng, A.; Filip, P.; Finch, E.; Fine, V.; Fisyak, Y.; Gagliardi, C. A.; Gaillard, L.; Gangadharan, D. R.; Ganti, M. S.; Garcia-Solis, E. J.; Geromitsos, A.; Geurts, F.; Ghazikhanian, V.; Ghosh, P.; Gorbunov, Y. N.; Gordon, A.; Grebenyuk, O.; Grosnick, D.; Grube, B.; Guertin, S. M.; Guimaraes, K. S. F. F.; Gupta, A.; Gupta, N.; Guryn, W.; Haag, B.; Hallman, T. J.; Hamed, A.; Harris, J. W.; He, W.; Heinz, M.; Heppelmann, S.; Hippolyte, B.; Hirsch, A.; Hjort, E.; Hoffman, A. M.; Hoffmann, G. W.; Hofman, D. J.; Hollis, R. S.; Huang, H. Z.; Humanic, T. J.; Huo, L.; Igo, G.; Iordanova, A.; Jacobs, P.; Jacobs, W. W.; Jakl, P.; Jena, C.; Jin, F.; Jones, C. L.; Jones, P. G.; Joseph, J.; Judd, E. G.; Kabana, S.; Kajimoto, K.; Kang, K.; Kapitan, J.; Kauder, K.; Keane, D.; Kechechyan, A.; Kettler, D.; Khodyrev, V. Yu.; Kikola, D. P.; Kiryluk, J.; Kisiel, A.; Klein, S. R.; Knospe, A. G.; Kocoloski, A.; Koetke, D. D.; Konzer, J.; Kopytine, M.; Koralt, I.; Korsch, W.; Kotchenda, L.; Kouchpil, V.; Kravtsov, P.; Kravtsov, V. I.; Krueger, K.; Krus, M.; Kuhn, C.; Kumar, L.; Kurnadi, P.; Lamont, M. A. C.; Landgraf, J. M.; Lapointe, S.; Lauret, J.; Lebedev, A.; Lednicky, R.; Lee, C.-H.; Lee, J. H.; Leight, W.; Levine, M. J.; Li, C.; Li, N.; Li, Y.; Lin, G.; Lindenbaum, S. J.; Lisa, M. A.; Liu, F.; Liu, H.; Liu, J.; Liu, L.; Ljubicic, T.; Llope, W. J.; Longacre, R. S.; Love, W. A.; Lu, Y.; Ludlam, T.; Ma, G. L.; Ma, Y. G.; Mahapatra, D. P.; Majka, R.; Mall, O. I.; Mangotra, L. K.; Manweiler, R.; Margetis, S.; Markert, C.; Masui, H.; Matis, H. S.; Matulenko, Yu. A.; McDonald, D.; McShane, T. S.; Meschanin, A.; Milner, R.; Minaev, N. G.; Mioduszewski, S.; Mischke, A.; Mohanty, B.; Morozov, D. A.; Munhoz, M. G.; Nandi, B. K.; Nattrass, C.; Nayak, T. K.; Nelson, J. M.; Netrakanti, P. K.; Ng, M. J.; Nogach, L. V.; Nurushev, S. B.; Odyniec, G.; Ogawa, A.; Okada, H.; Okorokov, V.; Olson, D.; Pachr, M.; Page, B. S.; Pal, S. K.; Pandit, Y.; Panebratsev, Y.; Pawlak, T.; Peitzmann, T.; Perevoztchikov, V.; Perkins, C.; Peryt, W.; Phatak, S. C.; Pile, P.; Planinic, M.; Ploskon, M. A.; Pluta, J.; Plyku, D.; Poljak, N.; Poskanzer, A. M.; Potukuchi, B. V. K. S.; Prindle, D.; Pruneau, C.; Pruthi, N. K.; Pujahari, P. R.; Putschke, J.; Raniwala, R.; Raniwala, S.; Ray, R. L.; Redwine, R.; Reed, R.; Ridiger, A.; Ritter, H. G.; Roberts, J. B.; Rogachevskiy, O. V.; Romero, J. L.; Rose, A.; Roy, C.; Ruan, L.; Russcher, M. J.; Sahoo, R.; Sakai, S.; Sakrejda, I.; Sakuma, T.; Salur, S.; Sandweiss, J.; Sarsour, M.; Schambach, J.; Scharenberg, R. P.; Schmitz, N.; Seger, J.; Selyuzhenkov, I.; Seyboth, P.; Shabetai, A.; Shahaliev, E.; Shao, M.; Sharma, M.; Shi, S. S.; Shi, X.-H.; Sichtermann, E. P.; Simon, F.; Singaraju, R. N.; Skoby, M. J.; Smirnov, N.; Sorensen, P.; Sowinski, J.; Spinka, H. M.; Srivastava, B.; Stanislaus, T. D. S.; Staszak, D.; Strikhanov, M.; Stringfellow, B.; Suaide, A. A. P.; Suarez, M. C.; Subba, N. L.; Sumbera, M.; Sun, X. M.; Sun, Y.; Sun, Z.; Surrow, B.; Symons, T. J. M.; de Toledo, A. Szanto; Takahashi, J.; Tang, A. H.; Tang, Z.; Tarini, L. H.; Tarnowsky, T.; Thein, D.; Thomas, J. H.; Tian, J.; Timmins, A. R.; Timoshenko, S.; Tlusty, D.; Tokarev, M.; Trainor, T. A.; Tram, V. N.; Trentalange, S.; Tribble, R. E.; Tsai, O. D.; Ulery, J.; Ullrich, T.; Underwood, D. G.; Buren, G. Van; van Nieuwenhuizen, G.; Vanfossen, J. A., Jr.; Varma, R.; Vasconcelos, G. M. S.; Vasiliev, A. N.; Videbaek, F.; Vigdor, S. E.; Viyogi, Y. P.; Vokal, S.; Voloshin, S. A.; Wada, M.; Walker, M.; Wang, F.; Wang, G.; Wang, H.; Wang, J. S.; Wang, Q.; Wang, X.; Wang, X. L.; Wang, Y.; Webb, G.; Webb, J. C.; Westfall, G. D.; Whitten, C., Jr.; Wieman, H.; Wissink, S. W.; Witt, R.; Wu, Y.; Xie, W.; Xu, N.; Xu, Q. H.; Xu, Y.; Xu, Z.; Yang, Y.; Yepes, P.; Yip, K.; Yoo, I.-K.; Yue, Q.; Zawisza, M.; Zbroszczyk, H.; Zhan, W.; Zhang, S.; Zhang, W. M.; Zhang, X. P.; Zhang, Y.; Zhang, Z. P.; Zhao, Y.; Zhong, C.; Zhou, J.; Zhu, X.; Zoulkarneev, R.; Zoulkarneeva, Y.; Zuo, J. X.

    2009-12-01

    The STAR Collaboration at the Relativistic Heavy Ion Collider presents a systematic study of high-transverse-momentum charged-di-hadron correlations at small azimuthal pair separation Δϕ in d+Au and central Au+Au collisions at sNN=200 GeV. Significant correlated yield for pairs with large longitudinal separation Δη is observed in central Au+Au collisions, in contrast to d+Au collisions. The associated yield distribution in Δη×Δϕ can be decomposed into a narrow jet-like peak at small angular separation which has a similar shape to that found in d+Au collisions, and a component that is narrow in Δϕ and depends only weakly on Δη, the “ridge.” Using two systematically independent determinations of the background normalization and shape, finite ridge yield is found to persist for trigger pt>6 GeV/c, indicating that it is correlated with jet production. The transverse-momentum spectrum of hadrons comprising the ridge is found to be similar to that of bulk particle production in the measured range (2

  6. Testing of the coalescence mechanism in high energy heavy ion collisions using two-particle correlations with identified particle trigger

    NASA Astrophysics Data System (ADS)

    Choudhury, Subikash; Sarkar, Debojit; Chattopadhyay, Subhasis

    2016-05-01

    In central Au-Au collisions at top RHIC energy, two-particle correlation measurements with identified hadron trigger have shown attenuation of near-side proton triggered jetlike yield at intermediate transverse momentum (p T ),2

    correlations at LHC energy within the framework of a multiphase transport (AMPT) model that implements quark coalescence as a mode of hadronization. In this paper we have calculated the proton over pion ratio and the near side per trigger yield associated with pion and proton triggers at intermediate p T from the string melting (SM) version of AMPT. Results obtained are contrasted with the AMPT default (Def.) which does not include coalescence. Baryon enhancement was observed in AMPT SM at intermediate p T . Near-side jetlike correlated yield associated with baryon (proton) trigger in the momentum region where baryon generation is enhanced is found to be suppressed as compared to the corresponding yields for the meson (pion) trigger in most central Pb-Pb events. No such effect was found in the default version of AMPT.

  7. Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas

    NASA Astrophysics Data System (ADS)

    Ortiz, G.; Ballone, P.

    1994-07-01

    The properties of the three-dimensional uniform electron gas in the Fermi liquid regime are analyzed using variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo methods. Our study extends those of Ceperley [Phys. Rev. B 18, 3126 (1978)] and Ceperley and Alder [Phys. Rev. Lett. 45, 566 (1980)] to larger system sizes with improved statistics and, more importantly, to partial spin polarization. The density range 0.8<=rs<=10, which is the most relevant for density functional computations, is studied in detail. We analyze the size dependence of the simulation results and present an extended set of correlation energies extrapolated to the thermodynamic limit. Using the VMC method we analyze the spin dependence of the correlation energy, and we compare our results to several interpolation formulas used in density functional calculations. We summarize our results by a simple interpolation formula. In addition, we present results for the radial distribution function, the structure factor, the momentum distribution, and triplet correlation functions, and we discuss the comparison with many-body semianalytic theories.

  8. Atomic force calculations within the all-electron FLAPW method: Treatment of core states and discontinuities at the muffin-tin sphere boundary

    NASA Astrophysics Data System (ADS)

    Klüppelberg, Daniel A.; Betzinger, Markus; Blügel, Stefan

    2015-01-01

    We analyze the accuracy of the atomic force within the all-electron full-potential linearized augmented plane-wave (FLAPW) method using the force formalism of Yu et al. [Phys. Rev. B 43, 6411 (1991), 10.1103/PhysRevB.43.6411]. A refinement of this formalism is presented that explicitly takes into account the tail of high-lying core states leaking out of the muffin-tin sphere and considers the small discontinuities of LAPW wave function, density, and potential at the muffin-tin sphere boundaries. For MgO and EuTiO3 it is demonstrated that these amendments substantially improve the acoustic sum rule and the symmetry of the force constant matrix. Sum rule and symmetry are realized with an accuracy of μ Htr /aB .

  9. All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.

    1991-01-01

    Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

  10. Modeling of exclusive parton distributions and long-range rapidity correlations in proton-proton collisions at the LHC energies

    SciTech Connect

    Kovalenko, V. N.

    2013-10-15

    The soft part of proton-proton interaction is considered within a phenomenological model that involves the formation of color strings. Under the assumption that an elementary collision is associated with the interaction of two color dipoles, the total inelastic cross section and the multiplicity of charged particles are estimated in order to fix model parameters. Particular attention is given to modeling of exclusive parton distributions with allowance for the energy-conservation law and for fixing the center of mass, which are necessary for describing correlations. An algorithm that describes the fusion of strings in the transverse plane and which takes into account their finite rapidity width is developed. The influence of string-fusion effects on long-range correlations is found within this mechanism.

  11. Nucleon-nucleon correlations in heavy ion transfer reactions: Recent investigations at energies far below the Coulomb barrier

    SciTech Connect

    Corradi, Lorenzo

    2015-10-15

    Excitation functions of one- and two-neutron transfer channels have been measured for the {sup 96}Zr+{sup 40}Ca and {sup 116}Sn+{sup 60}Ni systems at bombarding energies ranging from the Coulomb barrier to ∼25% below. Target-like recoils have been identified in A, Z and velocity with the large solid angle magnetic spectrometer PRISMA. The experimental transfer probabilities have been compared, in absolute values and in slope, with semiclassical microscopic calculations which incorporate nucleon-nucleon pairing correlations. For the first time in a heavy ion collision, one was able to provide a consistent description of one and two neutron transfer reactions by incorporating, in the reaction mechanism, all known structure information of entrance and exit channels nuclei. In particular, there is no need to introduce any enhancement factor for the description of two neutron transfer, of course very important are the correlations induced by the pairing interaction.

  12. Spin-dependent energy distribution of B-hadrons from polarized top decays considering the azimuthal correlation rate

    NASA Astrophysics Data System (ADS)

    Moosavi Nejad, S. M.

    2016-04-01

    Basically, the energy distribution of bottom-flavored hadrons produced through polarized top quark decays t (↑) →W+ + b (→Xb), is governed by the unpolarized rate and the polar and the azimuthal correlation functions which are related to the density matrix elements of the decay t (↑) → bW+. Here we present, for the first time, the analytical expressions for the O (αs) radiative corrections to the differential azimuthal decay rates of the partonic process t (↑) → b +W+ in two helicity systems, which are needed to study the azimuthal distribution of the energy spectrum of the hadrons produced in polarized top decays. These spin-momentum correlations between the top quark spin and its decay product momenta will allow the detailed studies of the top decay mechanism. Our predictions of the hadron energy distributions also enable us to deepen our knowledge of the hadronization process and to test the universality and scaling violations of the bottom-flavored meson fragmentation functions.

  13. Ghrelin and its correlation with leptin, energy related metabolites and thyroidal hormones in dairy cows in transitional period.

    PubMed

    Nowroozi-Asl, A; Aarabi, N; Rowshan-Ghasrodashti, A

    2016-01-01

    The transition from late gestation to early lactation is a critical period in a dairy cow's life so that dairy cows undergo tremendous changes during this period. The aim of this study was to determine blood levels of ghrelin, leptin, glucose, β-ydroxybutyrate (BHB), non-esterified fatty acids (NEFA), triglycerides (TG), triiodothyronine (T3) and thyroxine (T4) in dairy Holstein cows (n=20) and their correlations during the transition period. Blood samples were collected weekly from 3 wk antepartum to 6 wk postpartum from 20 high-yielding Holstein-Friesian cows. Ghrelin and leptin of plasma and glucose, BHB, NEFA, TG, T3, T4 of serum were then measured. Early lactation cows showed significantly higher (p<0.05) values of ghrelin, BHB and NEFA, and lower levels of leptin, TG, T3 and T4 (p<0.05) compared to late dry cows. Serum concentrations of glucose did not differ significantly at any time (P>0.05). Plasma ghrelin concentrations showed positive correlations with the serum BHB and NEFA (p<0.01), while plasma ghrelin had negative correlations (p<0.01) with leptin, TG, T3 and T4. In addition, no significant correlation (p>0.05) was found between ghrelin and glucose. The results of the study showed that blood ghrelin, leptin, BHB and NEFA levels are sensitive indicators of the energy balance during the peri-partum period in dairy cows and glucose values may not be considered as a precise indicator of negative energy balance in dairy cows. PMID:27096804

  14. Correlation of γ-ray and high-energy cosmic ray fluxes from the giant lobes of Centaurus A

    SciTech Connect

    Fraija, N.

    2014-03-01

    The spectral energy distribution of giant lobes shows one main peak detected by the Wilkinson Microwave Anisotropy Probe at the low energy of 10{sup –5} eV and a faint γ-ray flux imaged by the Fermi Large Area Telescope at an energy of ≥100 MeV. On the other hand, the Pierre Auger Observatory associated some ultra-high-energy cosmic rays with the direction of Centaurus A and IceCube reported 28 neutrino-induced events in a TeV-PeV energy range, although none of them related with this direction. In this work, we describe the spectra for each of the lobes, the main peak with synchrotron radiation, and the high-energy emission with p-p interactions. After obtaining a good description of the main peak, we deduce the magnetic fields, electron densities, and the age of the lobes. Successfully describing the γ-ray emission by p-p interactions and considering thermal particles in the lobes with density in the range 10{sup –10}-10{sup –4} cm{sup –3} as targets, we calculate the number of ultra-high-energy cosmic rays. Although the γ-spectrum is well described with any density in the range, only when 10{sup –4} cm{sup –3} is considered are the expected number of events very similar to that observed by the Pierre Auger Observatory, otherwise we obtain an excessive luminosity. In addition, correlating the γ-ray and neutrino fluxes through p-p interactions, we calculate the number of high-energy neutrinos expected in IceCube. Our analysis indicates that neutrinos above 1 TeV cannot be produced in the lobes of Centaurus A, which is consistent with the results recently published by the IceCube Collaboration.

  15. DNA Fragmentation and DSB correlation Induced in Human Fibroblasts by Accelerated 56Fe Ions of Differing Energies

    NASA Astrophysics Data System (ADS)

    Antonelli, F.; Belli, M.; Campa, A.; Dini, V.; Esposito, G.; Furusawa, Y.; Simone, G.; Sorrentino, E.; Tabocchini, M. A.

    HZE particles from space radiation raise an important protection concern during long-term astronauts travels Although these particles are less abundant than protons they are more effective in damaging biological systems It is thought that this is due to the frequent production of spatially correlated DNA damaged sites particularly double strand breaks DSB since this correlation can strongly affect the repair capability of the cells In this work we have studied the DNA fragmentation induced in human fibroblasts by accelerated 56 Fe ions of four different energies i e 115 MeV u 414 MeV u 1 GeV u and 5 GeV u and by gamma-rays used as reference radiation DNA fragmentation was studied in various size ranges varying from 1 to 5700 kbp using Pulsed or Constant Field Gel Electrophoresis The DSB yields have been derived from fragmentation in the overall range as well as in the two ranges 1-23 and 23-5700 kbp The overall DSB yield slightly increased with the ion energy maily due to the contribution of the 23-5700 kbp fragments while that of small fragments 1-23 kbp was almost constant Accordingly the relative biological effectiveness RBE for DSB induction increased with energy from about 1 3 at 115 MeV u to about 1 8 at about 5 GeV u i e less than the RBE for chromosome aberration and cell inactivation The degree of spatial correlation of DSB was evaluated through the departure from the randomness of the fragment distribution with a simple theoretical tool that we have recently introduced To this aim a parameter R was used

  16. The multiplicity and the spectra of secondaries correlated with the leading particle energy

    NASA Technical Reports Server (NTRS)

    Kruglov, N. A.; Proskuryakov, A. S.; Sarycheva, L. I.; Smirnova, L. N.

    1985-01-01

    The spectra of leading particles of different nature in pp-collisions at E sub 0 = 33 GeV are obtained. The multiplicities and the spectra of secondaries, mesons, gamma-quanta, lambda and lambda-hyperons and protons for different leading particle energy ranges are determined.

  17. Parameterised local spin density exchange-correlation energies and potentials for electronic structure calculations I. Zero temperature formalism

    NASA Astrophysics Data System (ADS)

    MacLaren, J. M.; Clougherty, D. P.; McHenry, M. E.; Donovan, M. M.

    1991-09-01

    Commonly used approximate forms for the exchange-correlation energy and potential within the local density approximation are summarised, and FORTRAN code is included for the evaluation of these various forms. Included are the following: Xα, Kohn-Sham-Gaspàr, Hedin-Lundqvist-Wilkins, Janak-Moruzzi-Williams, Von Barth-Hedin, Ceperley-Alder (Perdew-Zunger), and Ceperley-Alder (Vosko-Wilk-Nusair). Both the Vosko-Wilk-Nusair and the Von Barth-Hedin expressions for spin interpolation between paramagnetic and ferromagnetic limits are also provided.

  18. Self-consistent Calculation of the Quasi-particle Energy Spectrum of Sodium using the Correlated Hartree Fock Method

    NASA Astrophysics Data System (ADS)

    Ishihara, Takamitsu; Yamagami, Hiroshi; Yasuhara, Hiroshi

    2001-12-01

    Self-consistent band calculation of sodium is performed in the correlated Hartree Fock scheme proposed by Yasuhara and Takada [Phys. Rev. B 43 (1991) 7200], which contains information on the effective mass of the electron liquid in the form of a nonlocal spin-parallel potential, and the remaining information of the self-energy operator in the form of a local potential. The bandwidth of occupied states is somewhat increased under the influence of the non-local spin-parallel potential, compared with the free electron value. No significant difference can be found in the distortion of the Fermi surface between the present theory and the LDA.

  19. Results on hadronic events from the MAC detector at PEP. I. Direct photon production. II. Precision R measurement and energy-energy correlations

    SciTech Connect

    Heltsley, B.K.

    1984-07-01

    Direct photon production in hadronic events from e/sup +/e/sup -/ ..-->.. hadrons has been studied at ..sqrt..s=29 GeV using the MAC detector at PEP. Both the charge asymmetry in the final state jets and total yield have been used to determine values of quark charges, which are in good agreement with the predictions of the fractionally charged quark-parton model. Limits have been established for anomalous sources of direct photons. Measurements of the total cross section and energy-energy correlations for e/sup +/e/sup -/ ..-->.. hadrons at ..sqrt..s=29 GeV with the MAC detector are presented. Two complementary event selections for the precision R measurement are described, one accepting events over nearly the entire 4..pi.. solid angle (minimizing extrapolation to unseen phase space), and the other restricted to wide angles (reducing two-photon backgrounds). The two methods agree, yield R = 3.93 +- 0.10 (which includes the effects of higher order radiative corrections), and given ..cap alpha../sub s/ = 0.19 +- 0.07, independent of fragmentation. The asymmetry in the energy-energy correlation cross section yields different results for ..cap alpha../sub s/ in different models, 0.185 in the string model and from 0.105 to 0.140 for incoherent jet formation, depending on the gluon fragmentation and momentum conservation algorithms. The string fragmentation model provides a satisfactory description of the measured correlation cross section, whereas incoherent jet fragmentation does not. 35 references.

  20. Bose-Einstein correlations of pions in e/sup +/e/sup minus/ annihilation at 29 GeV center-of-mass energy

    SciTech Connect

    Avery, R.E.

    1989-01-13

    Measurements of two- and three-particle correlations between like-sign pions produced in e/sup +/e/sup minus/ annihilation at 29 GeV center-of-mass energy are presented. The analysis is based on data taken during the period 1982--1986 using the TPC/2..gamma.. detector at PEP. Two-particle correlations are studied as a function of Q, the momentum difference as measured in the rest frame of the pion pair, and as a function of q/sub 0/, the energy difference as measured in the lab frame. The Bose-Einstein enhancement is observed when Q is small even when the energy difference, q/sub 0/, is substantial. This observation provides evidence that the Bose-Einstein correlations are best described by a model that correctly accounts for the relativistic motion of the particle sources. Three-pion correlations are measured both by using a standard three-pion correlation function, and also by using a correlation function for which the correlations between the pairs of pions within the triplet have been subtracted. The observation of three-pion correlations after pair correlations have been subtracted supports the interpretation that the observed correlations are due to Bose-Einstein interference. 56 refs.

  1. Two charged particle and transverse energy correlations in Si+Pb collisions at 14.6{ital A} GeV/{ital c}

    SciTech Connect

    Barrette, J.; Bellwied, R.; Braun-Munzinger, P.; Cleland, W.E.; David, G.; Dee, J.; Dietzsch, O.; Greene, S.V.; Hall, J.R.; Hemmick, T.K.; Herrmann, N.; Hong, B.; Jayananda, K.; Kraus, D.; Kumar, B.S.; Lacasse, R.; Lissauer, D.; Llope, W.J.; Ludlam, T.; Majka, R.; Mark, S.K.; McCorkle, S.; Mitchell, J.T.; Muthuswamy, M.; O`Brien, E.; Pruneau, C.; Rotondo, F.S.; Sonnadara, U.; Stachel, J.; Takagui, E.M.; Takai, H.; Throwe, T.G.; Voloshin, S.; Waters, L.; Winter, C.; Wolfe, D.; Woody, C.L.; Xu, N.; Zhang, Y.; Zhang, Z.; Zou, C. ||||||

    1994-03-01

    We present the results of an analysis of two charged particle and transverse energy correlations in Si+Pb collisions at BNL AGS at 14.6 GeV/{ital c} per nucleon. The measured semi-inclusive normalized two particle pseudorapidity corrleation function exhibits short range correlations similar to the correlations observed in hadron-hadron and hadron-nucleus collisions at higher energies, although the observed correlations are smaller than the values scaled from {ital hp} and {ital hA} data. Estimates, provided by the observed correlations, of the intermittency indices as well as of the parameters of the cluster model are presented. Predictions using the FRITIOF event generator, which at this level of statistical accuracy show no pseudorapidity correlations, are not in agreement with our data. Azimuthal angle two particle correlations show nonzero back-to-back correlations in the central region (consistent with FRITIOF predictions) and are almost flat in the projectile fragmentation region. We also present results on the transverse energy azimuthal correlation function, which are similar to those from the two particle correlation function.

  2. Spin Correlation Parameter Cyy of p + 3He Elastic Backward Scattering at Intermediate Energy

    NASA Astrophysics Data System (ADS)

    Shimizu, Y.; Hatanaka, K.; Adachi, T.; Itoh, K. F. K.; Kawabata, T.; Kudoh, T.; Ohira, H. M. H.; Okamura, H.; Sagara, K.; Sasamoto, Y. S. Y.; Yoshida, Y. S. H. P.; Suda, K.; Tomiyama, Y. T. A. T. M.; Uesaka, M. U. T.; Wakasa, T.; Wakui, T.

    2005-08-01

    It is possible to use nucleon-nucleus scattering as a probe of the spin structure of nuclei, since target related observables are extremely sensitive to small spin-dependent parts of the target wave function. In addition, one can gain information about the nucleon-nucleus reaction mechanism, the spin dependence of the nucleon-nucleon interaction in the nuclear medium, and off-shell behavior of the nucleon-nucleon amplitudes. For 3He(p,3He)p elastic backward scattering (EBS), only a small amount of data exists for the differential cross-section and none exists for spin-dependent observables. We have developed a spin-exchange polarised 3He target and measured the spin correlation parameter Cyy at 200, 300, and 400 MeV.

  3. Spin Correlation Parameter Cyy of p + 3He Elastic Backward Scattering at Intermediate Energy

    NASA Astrophysics Data System (ADS)

    Shimizu, Y.; Hatanaka, K.; Kobushkin, A. P.; Adachi, T.; Fujita, K.; Itoh, K.; Kawabata, T.; Kudoh, T.; Matsubara, H.; Ohira, H.; Okamura, H.; Sagara, K.; Sakemi, Y.; Sasamoto, Y.; Shimbara, Y.; Yoshida, H. P.; Suda, K.; Tameshige, Y.; Tamii, A.; Tomiyama, M.; Uchida, M.; Uesaka, T.; Wakasa, T.; Wakui, T.

    2007-01-01

    It is possible to use nucleon-nucleus scattering as a probe of the spin structure of the nuclei since target related observables are extremely sensitive to spin dependent parts of the target wave function. In addition, one can gain information about the nucleon-nucleus reaction mechanism, the spin dependent nucleon-nucleon interaction in the nuclear medium, and off-shell behavior of the nucleon-nucleon amplitudes. For 3He(p,3He)p elastic backward scattering, only small amount of data points exist for the differential cross section and no data exist for spin dependent observables. We developed a spin exchange type polarized 3He target and measured the spin correlation parameter Cyy at 200, 300, and 400 MeV.

  4. Moessbauer studies of two-electron centers with negative correlation energy in crystalline and amorphous semiconductors

    SciTech Connect

    Bordovsky, G. A.; Nemov, S. A.; Marchenko, A. V.; Seregin, P. P.

    2012-01-15

    The results of the study of donor U{sup -}-centers of tin and germanium in lead chalcogenides by Moessbauer emission spectroscopy are discussed. The published data regarding the identification of amphoteric U{sup -}-centers of tin in glassy binary arsenic and germanium chalcogenides using Moessbauer emission spectroscopy, and in multicomponent chalcogenide glasses using Moessbauer absorption spectroscopy are considered. Published data concerning the identification of two-atom U{sup -}-centers of copper in lattices of semimetal copper oxides by Moessbauer emission spectroscopy are analyzed. The published data on the detection of spatial inhomogeneity of the Bose-Einstein condensate in superconducting semiconductors and semimetal compounds, and on the existence of the correlation between the electron density in lattice sites and the superconducting transition temperature are presented. The principal possibility of using Moessbauer U{sup -}-centers as a tool for studying the Bose-Einstein condensation of electron pairs during the superconducting phase transition in semiconductors and semimetals is considered.

  5. Correlation between surface chemistry and ion energy dependence of the etch yield in multicomponent oxides etching

    SciTech Connect

    Berube, P.-M.; Poirier, J.-S.; Margot, J.; Stafford, L.; Ndione, P. F.; Chaker, M.; Morandotti, R.

    2009-09-15

    The influence of surface chemistry in plasma etching of multicomponent oxides was investigated through measurements of the ion energy dependence of the etch yield. Using pulsed-laser-deposited Ca{sub x}Ba{sub (1-x)}Nb{sub 2}O{sub 6} (CBN) and SrTiO{sub 3} thin films as examples, it was found that the etching energy threshold shifts toward values larger or smaller than the sputtering threshold depending on whether or not ion-assisted chemical etching is the dominant etching pathway and whether surface chemistry is enhancing or inhibiting desorption of the film atoms. In the case of CBN films etched in an inductively coupled Cl{sub 2} plasma, it is found that the chlorine uptake is inhibiting the etching reaction, with the desorption of nonvolatile NbCl{sub 2} and BaCl{sub 2} compounds being the rate-limiting step.

  6. Correlation of Resonance Charge Exchange Cross-Section Data in the Low-Energy Range

    NASA Technical Reports Server (NTRS)

    Sheldon, John W.

    1962-01-01

    During the course of a literature survey concerning resonance charge exchange, an unusual degree of agreement was noted between an extrapolation of the data reported by Kushnir, Palyukh, and Sena and the data reported by Ziegler. The data of Kushnir et al. are for ion-atom relative energies from 10 to 1000 ev, while the data of Ziegler are for a relative energy of about 1 ev. Extrapolation of the data of Kushnir et al. was made in accordance with Holstein's theory, 3 which is a combination of time-dependent perturbation methods and classical orbit theory. The results of this theory may be discussed in terms of a critical impact parameter b(sub c).

  7. Calculation of energies of three-electron systems in a strong magnetic field using Explicitly Correlated Gaussian Basis

    NASA Astrophysics Data System (ADS)

    Salas, Jorge; Varga, Kalman

    2015-03-01

    Strong magnetic fields can significantly alter the properties of atoms and allow the formation of stable negative ions such as He-. We have calculated the energies of systems comprised of three electrons in the presence of strong magnetic fields by using the Stochastic Variational Method with deformed Explicitly Correlated Gaussian basis. This approach yields accurate values for three-electron systems and predicts that the He- ion in a strong magnetic field has stable states, within the non-relativistic framework, in the infinite nuclear mass approximation. The energy spectrum and the properties of three-electron systems as a function of the strength of the magnetic field show the effect of the rivalry between the Coulomb interaction and the magnetic confinement.

  8. Increase in joint stability at the expense of energy efficiency correlates with force variability during a fatiguing task.

    PubMed

    Cashaback, Joshua G A; Cluff, Tyler

    2015-02-26

    Empirical evidence suggests that our nervous system considers many objectives when performing various tasks. With the progression of fatigue, researchers have noted increase in both joint moment variability and muscular cocontraction during isometric force production tasks. Muscular cocontraction increases joint stability, but is metabolically costly. Thus, our nervous system must select a compromise between joint stability and energy efficiency. Interestingly, the continuous increase in cocontraction with fatigue suggests there may be a shift in the relative weighting of these objectives. Here we test the notion of dynamic objective weightings. Using multi-objective optimization, we found a shift in objective weighting that favoured joint stability at the expense of energy efficiency during fatigue. This shift was highly correlated with muscular cocontraction (R(2)=0.78, p<0.001) and elbow moment variability in the time (R(2)=0.56, p<0.01) and frequency (R(2)=0.57, p<0.01) domains. By considering a dynamic objective weighting we obtained strong correlations with predicted and collected muscle activity (R(2)=0.94, p<0.001). PMID:25597814

  9. One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy

    SciTech Connect

    Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin; Csonka, Gabor I.; Scuseria, Gustavo E.

    2007-10-15

    The meta-generalized-gradient-approximation (meta-GGA) for the exchange-correlation energy, as constructed by Tao, Perdew, Staroverov, and Scuseria (TPSS) [Phys. Rev. Lett. 91, 146401 (2003)], has achieved usefully consistent accuracy for diverse systems and is the most reliable nonempirical density functional (and the most reliable nonhybrid) in common use. We present here an optimized version of this TPSS functional obtained by empirically fitting a single free parameter that controls the approach of the exchange enhancement factor to its rapidly-varying-density limit, while preserving all the exact constraints that the original TPSS functional satisfies. We find that molecular atomization energies are significantly improved with the optimized version and are even better than those obtained with the best hybrid functionals employing a fraction of exact exchange (e.g., the TPSS hybrid), while energy barrier heights are slightly improved; jellium surface energies remain accurate and almost unchanged. The one-parameter freedom of the TPSS functional may be useful even beyond the meta-GGA level, since the TPSS approximation is a natural starting point for the higher-level hyper-GGA.

  10. Pion correlations and calorimeter design for high energy heavy ion collisions. Progress report

    SciTech Connect

    Wolf, K.L.

    1997-04-01

    Data analysis is in progress for recent experiments performed by the NA44 collaboration with the first running of 160 A GeV {sup 208}Pb-induced reactions at the CERN SPS. Identified singles spectra were taken for pions, kaons, protons, deuterons, antiprotons and antideuterons. Two-pion interferometry measurements were made for semi-central-triggered {sup 208}Pb + Pb collisions. An updated multi-particle spectrometer allows high statistics data sets of identified particles to be collected near mid-rapidity. A second series of experiments will be performed in the fall of 1995 with more emphasis on identical kaon interferometry and on the measurement of rare particle spectra and correlations. Modest instrumentation upgrades by TAMU are designed to increase the trigger function for better impact parameter selection and improved collection efficiency of valid events. An effort to achieve the highest degree of projectile-target stopping is outlined and it is argued that an excitation function on the SPS is needed to better understand reaction mechanisms. Analysis of experimental results is in the final stages at LBL in the EOS collaboration for two-pion interferometry in the 1.2 A GeV Au + Au reaction, taken with full event characterization.

  11. Pion and kaon correlations in high energy heavy-ion collisions

    SciTech Connect

    Wolf, K.L.; Wolf, K.L.

    1996-12-31

    Data analysis is in progress for recent experiments performed by the NA44 collaboration with the first running of 160 A GeV {sup 208}Pb-induced reactions at the CERN SPS. Identified singles spectra were taken for pions, kaons, protons, deuterons, antiprotons and antideuterons. Two-pion interferometry measurements were made for semi-central-triggered {sup 208}Pb + Pb collisions. An upgraded multi-particle spectrometer allows high statistics data sets of identified particles to be collected near mid-rapidity. A second series of experiments will be performed in the fall of 1995 with more emphasis on identical kaon interferometry and on the measurement of rare particle spectra and correlations. Modest instrumentation upgrades by TAMU are designed to increase the trigger function for better impact parameter selection and improved collection efficiency of valid events. An effort to achieve the highest degree of projectile-target stopping is outlined and it is argued that an excitation function on the SPS is needed to better understand reaction mechanisms. Analysis of experimental results is in the final stages at LBL in the EOS collaboration for two-pion interferometry in the 1.2 A GeV Au+Au reaction, taken with full event characterization. 35 refs., 15 figs., 5 tabs.

  12. Hepatic energy metabolism correlated with pathology score in rats chronically fed ethanol

    SciTech Connect

    Takahasi, H.; Geoffrion, Y.; Butler, K.W.; French, S.W. )

    1989-02-09

    We repeatedly measured in vivo levels of hepatic phosphorylated metabolites in alcohol-fed rats using non-invasive 31P MRS to evaluate their relation to the severity of the pathologic changes of alcoholic liver disease (ALD). Five pairs of Wister rats were pair-fed with a liquid diet plus ethanol or an isocaloric amount of dextrose via an implanted intragastric tube for up to 6 months (mo). For MRS, the rats were sedated, air was provided by a face mask, and the diet was infused to maintain high blood alcohol levels. {sup 31}P MRS spectra were obtained using a CYCLOPS pulse-acquire sequence, 200 scans, and a 2s recycle delay. The inorganic phosphate (Pi)/ATP peak area ratio was found to be consistently higher in the alcohol-fed rats (E) compared to the pair-fed controls (C). The sugar phosphate/ATP ratio tended to be higher in E when compared to C. Cytosolic pH measured by the chemical shift of the Pi peak showed no significant differences between E and C. The monthly liver biopsies from E showed more severe steatosis, necrosis, and fibrosis with time of feeding and the Pi/ATP ratio was positively correlated with the scored histological changes. These results suggest that a low hepatic energetic state is associated with the progression of ALD pathology.

  13. Mitochondria toxin-induced acute cochlear cell death indicates cellular activity-correlated energy consumption.

    PubMed

    Zou, Jing; Zhang, Ya; Zhang, Weikai; Poe, Dennis; Zhai, Suoqiang; Yang, Shiming; Pyykkö, Ilmari

    2013-09-01

    The different cell types within the cochlea may have a specific contribution to the pathological changes during metabolism failure, which may provide clues for developing novel strategies for inner ear therapy. In order to evaluate activity-correlated cell death during metabolism failure in the cochlea, 3-nitropropionic acid was used to irreversibly inhibit the respiratory chain. Dose-response of the cochlear cells to 3-nitropropionic acid was analyzed in vitro. 3-Nitropropionic acid was administered onto the round window of guinea pigs. Cell death was identified by terminal transferase labeling the free 3'OH breaks in the DNA strands in vivo and propidium iodide nuclear permeation in vitro. As a result, 23.6 and 96.3 % cell death were induced by 10 and 100 mM 3-nitropropionic acid, respectively, in vitro. In the guinea pigs, 500 mM 3-nitropropionic acid induced vestibular dysfunction and severe to profound hearing losses. The cells that are the most sensitive to 3-nitropropionic acid treatment include the stria marginal and intermediate cells, epithelial cells of the Reissner's membrane, and spiral ligament fibrocytes (types II and V). Moderate sensitive cells were satellite fibrocytes of the spiral limbic central zone, osteocytes of the cochlear shell, hair cells, and spiral ganglion cells. Reduction of neurofilament in the soma and periphery processes of spiral ganglion cells occurred after the exposure. These results may be relevant to the mechanisms of injury in sudden onset sensorineural hearing loss and hazardous substance exposure-induced hearing loss. PMID:23179932

  14. ISW-galaxy cross correlation: a probe of dark energy clustering and distribution of dark matter tracers

    NASA Astrophysics Data System (ADS)

    Khosravi, Shahram; Mollazadeh, Amir; Baghram, Shant

    2016-09-01

    Cross correlation of the Integrated Sachs-Wolfe signal (ISW) with the galaxy distribution in late time is a promising tool for constraining the dark energy properties. Here, we study the effect of dark energy clustering on the ISW-galaxy cross correlation and demonstrate the fact that the bias parameter between the distribution of the galaxies and the underlying dark matter introduces a degeneracy and complications. We argue that as the galaxy's host halo formation time is different from the observation time, we have to consider the evolution of the halo bias parameter. It will be shown that any deviation from ΛCDM model will change the evolution of the bias as well. Therefore, it is deduced that the halo bias depends strongly on the sub-sample of galaxies which is chosen for cross correlation and that the joint kernel of ISW effect and the galaxy distribution has a dominant effect on the observed signal. In this work, comparison is made specifically between the clustered dark energy models using two samples of galaxies. The first one is a sub-sample of galaxies from Sloan Digital Sky Survey, chosen with the r-band magnitude 18 < r < 21 and the dark matter halo host of mass M ~1012Msolar and formation redshift of zf~ 2.5. The second one is the sub-sample of Luminous Red galaxies with the dark matter halo hosts of mass M ~ 1013Msolar and formation redshift of 0zf~ 2.. Using the evolved bias we improve the χ2 for the ΛCDM which reconciles the ~1σ-2σ tension of the ISW-galaxy signal with ΛCDM prediction. Finally, we study the parameter estimation of a dark energy model with free parameters w0 and wa in the equation of state wde = w0 +waz/(1+z) with the constant bias parameter and also with an evolved bias model with free parameters of galaxy's host halo mass and the halo formation redshift.

  15. Relativistic coupled-cluster calculations of {sup 20}Ne, {sup 40}Ar, {sup 84}Kr, and {sup 129}Xe: Correlation energies and dipole polarizabilities

    SciTech Connect

    Mani, B. K.; Angom, D.; Latha, K. V. P.

    2009-12-15

    We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr, and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.

  16. Time correlations between low and high energy gamma rays from discrete sources

    NASA Technical Reports Server (NTRS)

    Ellsworth, R. W.

    1995-01-01

    Activities covered the following areas: (1) continuing analysis of the Cygnus Experiment data on the shadowing of cosmic rays by the moon and sun, which led to a direct confirmation of the angular resolution of the CYGNUS EAS array; and (2) development of analysis methods for the daily search overlapping with EGRET targets. To date, no steady emission of ultrahigh energy (UHE) gamma rays from any source has been detected by the Cygnus Experiment, but some evidence for sporadic emission had been found. Upper limits on steady fluxes from 49 sources in the northern hemisphere have been published. In addition, a daily search of 51 possible sources over the interval April 1986 to June 1992 found no evidence for emission. From these source lists, four candidates were selected for comparison with EGRET data.

  17. Intralayer doping effects on the high-energy magnetic correlations in NaFeAs

    NASA Astrophysics Data System (ADS)

    Pelliciari, Jonathan; Huang, Yaobo; Das, Tanmoy; Dantz, Marcus; Bisogni, Valentina; Velasco, Paul Olalde; Strocov, Vladimir N.; Xing, Lingyi; Wang, Xiancheng; Jin, Changqing; Schmitt, Thorsten

    2016-04-01

    We have used resonant inelastic x-ray scattering (RIXS) and dynamical susceptibility calculations to study the magnetic excitations in NaFe1 -xCoxAs (x =0 , 0.03, and 0.08). Despite a relatively low ordered magnetic moment, collective magnetic modes are observed in parent compounds (x =0 ) and persist in optimally (x =0.03 ) and overdoped (x =0.08 ) samples. Their magnetic bandwidths are unaffected by doping within the range investigated. High-energy magnetic excitations in iron pnictides are robust against doping and present irrespectively of the ordered magnetic moment. Nevertheless, Co doping slightly reduces the overall magnetic spectral weight, differently from previous studies on hole-doped BaFe2As2 , where it was observed constant. Finally, we demonstrate that the doping evolution of magnetic modes is different for the dopants being inside or outside the Fe-As layer.

  18. A quantitative correlational investigation of the definition of key decision variables used for the determination of wind energy systems' feasibility

    NASA Astrophysics Data System (ADS)

    Kelly, Kathleen M.

    Several factors are critical in determining if a wind farm has a high probability of success. These factors include wind energy potential or wind class, sales price, cost of the wind energy generated, market for selling the wind, capacity factor or efficiency of the turbines, capital investment cost, debt and financing, and governmental factors such as taxes and incentives. This research studied the critical factors of thirty-three land based wind farms in the United States with over 20 mega-watts (MW) of capacity that have become operational since 1999. The goal was to develop a simple yet effective decision model using the critical factors to predict an internal rate of return (IRR) and the impact of having a tax credit to supplement the revenue stream. The study found that there are five critical factors that are significantly correlated with the internal rate of return (IRR) of a wind farm project. The critical factors are wind potential or wind class, cost of the wind energy generated, capacity factor or efficiency of the wind turbines, cost of capital investment, and the existence of a federal production tax credit (PTC). The decision model was built using actual wind farm data and industry standards whereby a score from zero to one hundred was coded for each of values except for the production tax credit. Since all the projects qualified for the production tax credit prior to their start up, it was no longer a variable. However, without the presence of this tax credit, the data imply that the projects would not be profitable within the first ten to fifteen years of operation. The scores for each of the categories were totaled and regressed against a calculated internal rate of return. There was ninety-seven percent correlation which was supported by simulation analysis. While this model is not intended to supplant rigorous accounting and financial study, it will help quickly determine if a site has potential and save many hours of analytical work.

  19. All-electron self-consistent G W in the Matsubara-time domain: Implementation and benchmarks of semiconductors and insulators

    NASA Astrophysics Data System (ADS)

    Chu, Iek-Heng; Trinastic, Jonathan P.; Wang, Yun-Peng; Eguiluz, Adolfo G.; Kozhevnikov, Anton; Schulthess, Thomas C.; Cheng, Hai-Ping

    2016-03-01

    The G W approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient G W approach that calculates central properties within the Matsubara-time domain using the modified version of elk, the full-potential linearized augmented plane wave (FP-LAPW) package. Continuous-pole expansion (CPE), a recently proposed analytic continuation method, has been incorporated and compared to the widely used Padé approximation. Full crystal symmetry has been employed for computational speedup. We have applied our approach to 18 well-studied semiconductors/insulators that cover a wide range of band gaps computed at the levels of single-shot G0W0 , partially self-consistent G W0 , and fully self-consistent G W (full-G W ), in conjunction with the diagonal approximation. Our calculations show that G0W0 leads to band gaps that agree well with experiment for the case of simple s -p electron systems, whereas full-G W is required for improving the band gaps in 3 d electron systems. In addition, G W0 almost always predicts larger band gap values compared to full-G W , likely due to the substantial underestimation of screening effects as well as the diagonal approximation. Both the CPE method and Padé approximation lead to similar band gaps for most systems except strontium titantate, suggesting that further investigation into the latter approximation is necessary for strongly correlated systems. Moreover, the calculated cation d band energies suggest that both full-G W and G W0 lead to results in good agreement with experiment. Our computed band gaps serve as important benchmarks for the accuracy of the Matsubara-time G W approach.

  20. PCI and interference effects in the energy and angular correlation between the photoelectron and the Auger electron for equal electron energies

    NASA Astrophysics Data System (ADS)

    Sheinerman, S. A.; Schmidt, V.

    1997-04-01

    Photoionization in the inner shell of an atom followed by Auger decay is considered for the case of equal energies of the emitted electrons. Due to the indistinguishability of both electrons it is imperative to describe this process as resonance embedded in the double ionization continuum, i.e. within the one-step formulation. As a consequence, two amplitudes appear where either one of the two electrons with momenta 0953-4075/30/7/008/img1 and 0953-4075/30/7/008/img2 is connected to the photoprocess, and correspondingly the other to the Auger decay. We have accounted for the modification of these amplitudes by post-collision interaction (PCI). To elucidate our theoretical treatment we have selected a simple example and demonstrate how both exchange and PCI strongly modify by interference the energy- and angle-dependent correlation patterns of coincident two-electron emission.

  1. Correlation of energy disorder and open-circuit voltage in hybrid perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Shao, Yuchuan; Yuan, Yongbo; Huang, Jinsong

    2016-01-01

    Organometal trihalide perovskites have been demonstrated as excellent light absorbers for high-efficiency photovoltaic applications. Previous approaches to increasing the solar cell efficiency have focused on optimization of the grain morphology of perovskite thin films. Here, we show that the structural order of the electron transport layers also has a significant impact on solar cell performance. We demonstrate that the power conversion efficiency of CH3NH3PbI3 planar heterojunction photovoltaic cells increases from 17.1 to 19.4% when the energy disorder in the fullerene electron transport layer is reduced by a simple solvent annealing process. The increase in efficiency is the result of the enhancement in open-circuit voltage from 1.04 to 1.13 V without sacrificing the short-circuit current and fill factor. These results shed light on the origin of open-circuit voltage in perovskite solar cells, and provide a path to further increase their efficiency.

  2. Highly correlated systems. Ionization energies of first row transition metals Sc--Zn

    SciTech Connect

    Raghavachari, K.; Trucks, G. W.

    1989-08-15

    The low-lying ionization potentials of the first row transition metal atoms Sc--Zn are calculated using fourth-order Moller--Plesset perturbation theory (MP4) and quadratic configuration interaction (QCI) techniques with large /ital spd/ and /ital spdf/ basis sets. Two ionic states have been considered for each atom yielding a total of 20 different ionization processes which we have included in this study. For Sc/sup +/--Cu/sup +/, the ionic states considered have /ital d//sup /ital n/s//sup 1/ and /ital d//sup /ital n/+1/ orbital occupations and for Zn/sup +/, the /ital d//sup 10//ital s1/ and /ital d//sup 9//ital s2/ states were studied. The MP4 method accurately reproduces the ionization potentials of Sc--Fe, but is found to be inadequate for Co--Zn. In contrast, the QCI technique performs uniformly for all ionization energies with a mean deviation from experiment of only 0.13 eV (with the /ital spdf/ basis set) after inclusion of relativistic corrections.

  3. Effects of excluded volume and correlated molecular orientations on Förster resonance energy transfer in liquid water

    SciTech Connect

    Yang, Mino

    2014-04-14

    Förster theory for the survival probability of excited chromophores is generalized to include the effects of excluded volume and orientation correlation in the molecular distribution. An analytical expression for survival probability was derived and written in terms of a few simple elementary functions. Because of the excluded volume, the survival probability exhibits exponential decay at early times and stretched exponential decay at later times. Experimental schemes to determine the size of the molecular excluded volume are suggested. With the present generalization of theory, we analyzed vibrational resonance energy transfer kinetics in neat water. Excluded volume effects prove to be important and slow down the kinetics at early times. The majority of intermolecular resonance energy transfer was found to occur with exponential kinetics, as opposed to the stretched exponential behavior predicted by Förster theory. Quantum yields of intra-molecular vibrational relaxation, intra-, and intermolecular energy transfer were calculated to be 0.413, 0.167, and 0.420, respectively.

  4. Correlated Formation and Stability of SIA Loops and Stacking Fault Tetrahedra in High Energy Displacement Cascades in Copper,

    SciTech Connect

    Voskoboinikov, Roman E; Osetskiy, Yury N; Bacon, David J

    2005-01-01

    Atomistic modeling was conducted for an investigation of primary damage creation, self-interstitial and vacancy clusters formation, and their stability in high energy displacement cascades in copper. The simulations were carried out for a wide range of temperatures (100 K {le} T {le} 900 K) and primary knock-on atom (PKA) energies 5 keV {le} Epka {le} 25 keV. This study of over 400 cascades is the largest yet reported for this metal. At least 20 cascades for each (Epka, T) pair were simulated in order to ensure statistical reliability of the results. The number of surviving point defects for each cascade and the mean value for cascades at the same temperature and PKA energy were found. The corresponding fraction of self-interstitial atoms (SIA) in dislocation loops and vacancies in stacking fault tetrahedron (SFT)-like clusters was calculated. Strong spatial and size correlation of SFTs and SIA clusters at low temperatures were established. In the context of high dose irradiation and the spatial overlap of displacement cascades, the stability of SFTs and dislocation loops inside an overlapping cascade region was investigated. It was observed that an SFT destroyed in the collision phase by a cascade is always recreated. On being completely enveloped by the region of displaced atoms, both SFT and SIA dislocation loops are destroyed with corresponding decrease of the number of residual point defects, whereas partial overlapping leads to increase in size of both types of cluster.

  5. Outburst of GX304-1 Monitored with INTEGRAL: Positive Correlation Between the Cyclotron Line Energy and Flux

    NASA Technical Reports Server (NTRS)

    Klochkov, D.; Doroshenko, V.; Santangelo, A.; Staubert, R.; Ferrigno, C.; Kretschmar, P.; Caballero, I.; Wilms, J.; Kreykenbohm, I.; Pottschmidt, I.; Rothschild, R. E.; Pilhlhofer, G.

    2012-01-01

    Context. X-ray spectra of many accreting pulsars exhibit significant variations as a function of flux and thus of mass accretion rate. In some of these pulsars, the centroid energy of the cyclotron line(s), which characterizes the magnetic field strength at the site of the X-ray emission, has been found to vary systematically with flux. Aims. GX304-1 is a recently established cyclotron line source with a line energy around 50 keV. Since 2009, the pulsar shows regular outbursts with the peak flux exceeding one Crab. We analyze the INTEGRAL observations of the source during its outburst in January-February 2012. Methods. The observations covered almost the entire outburst, allowing us to measure the source's broad-band X-my spectrum at different flux levels. We report on the variations in the spectral parameters with luminosity and focus on the variations in the cyclotron line. Results. The centroid energy of the line is found to be positively correlated with the luminosity. We interpret this result as a manifestation of the local sub-Eddington (sub-critical) accretion regime operating in the source.

  6. Accurate ab initio-based DMBE potential energy surface for HLi2(X 2A') via scaling of the external correlation

    NASA Astrophysics Data System (ADS)

    Song, Yu-Zhi; Li, Yong-Qing; Gao, Shou-Bao; Meng, Qing-Tian

    2014-01-01

    A globally accurate potential energy surface is reported for the electronic ground-state HLi2 by fitting ab initio energies to double many-body expansion formalism. The total 3726 ab initio energies used to map the HLi2 potential energy surface are calculated using the multi-reference configuration interaction method, with their dynamical correlation being semiempirically corrected by the double many-body expansion-scaled external correlation method. The current potential energy surface generates an excellent fit of the ab initio energies, showing a small root-mean squared derivation of 0.636 kcal mol-1. The topographical features of the HLi2 potential energy surface are examined in detail, which concludes that the H + Li2(X 1Σg) → Li + LiH(X 1Σ) reaction is essentially barrierless and the exothermicity is calculated to be 33.668 kcal mol-1, thus corroborates the available experimental and theoretical results.

  7. Dual-energy micro-CT imaging of pulmonary airway obstruction: correlation with micro-SPECT

    NASA Astrophysics Data System (ADS)

    Badea, C. T.; Befera, N.; Clark, D.; Qi, Y.; Johnson, G. A.

    2014-03-01

    To match recent clinical dual energy (DE) CT studies focusing on the lung, similar developments for DE micro-CT of the rodent lung are required. Our group has been actively engaged in designing pulmonary gating techniques for micro- CT, and has also introduced the first DE micro-CT imaging method of the rodent lung. The aim of this study was to assess the feasibility of DE micro-CT imaging for the evaluation of airway obstruction in mice, and to compare the method with micro single photon emission computed tomography (micro-SPECT) using technetium-99m labeled macroaggregated albumin (99mTc-MAA). The results suggest that the induced pulmonary airway obstruction causes either atelectasis, or air-trapping similar to asthma or chronic bronchitis. Atelectasis could only be detected at early time points in DE micro-CT images, and is associated with a large increase in blood fraction and decrease in air fraction. Air trapping had an opposite effect with larger air fraction and decreased blood fraction shown by DE micro-CT. The decrease in perfusion to the hypoventilated lung (hypoxic vasoconstriction) is also seen in micro-SPECT. The proposed DE micro-CT technique for imaging localized airway obstruction performed well in our evaluation, and provides a higher resolution compared to micro-SPECT. Both DE micro-CT and micro-SPECT provide critical, quantitative lung biomarkers for image-based anatomical and functional information in the small animal. The methods are readily linked to clinical methods allowing direct comparison of preclinical and clinical results.

  8. Correlation between energy deposition and molecular damage from Auger electrons: A case study of ultra-low energy (5–18 eV) electron interactions with DNA

    PubMed Central

    Rezaee, Mohammad; Hunting, Darel J.; Sanche, Léon

    2015-01-01

    Purpose The present study introduces a new method to establish a direct correlation between biologically related physical parameters (i.e., stopping and damaging cross sections, respectively) for an Auger-electron emitting radionuclide decaying within a target molecule (e.g., DNA), so as to evaluate the efficacy of the radionuclide at the molecular level. These parameters can be applied to the dosimetry of Auger electrons and the quantification of their biological effects, which are the main criteria to assess the therapeutic efficacy of Auger-electron emitting radionuclides. Methods Absorbed dose and stopping cross section for the Auger electrons of 5–18 eV emitted by 125I within DNA were determined by developing a nanodosimetric model. The molecular damages induced by these Auger electrons were investigated by measuring damaging cross section, including that for the formation of DNA single- and double-strand breaks. Nanoscale films of pure plasmid DNA were prepared via the freeze-drying technique and subsequently irradiated with low-energy electrons at various fluences. The damaging cross sections were determined by employing a molecular survival model to the measured exposure–response curves for induction of DNA strand breaks. Results For a single decay of 125I within DNA, the Auger electrons of 5–18 eV deposit the energies of 12.1 and 9.1 eV within a 4.2-nm3 volume of a hydrated or dry DNA, which results in the absorbed doses of 270 and 210 kGy, respectively. DNA bases have a major contribution to the deposited energies. Ten-electronvolt and high linear energy transfer 100-eV electrons have a similar cross section for the formation of DNA double-strand break, while 100-eV electrons are twice as efficient as 10 eV in the induction of single-strand break. Conclusions Ultra-low-energy electrons (<18 eV) substantially contribute to the absorbed dose and to the molecular damage from Auger-electron emitting radionuclides; hence, they should be considered in the

  9. Correlation between energy deposition and molecular damage from Auger electrons: A case study of ultra-low energy (5–18 eV) electron interactions with DNA

    SciTech Connect

    Rezaee, Mohammad Hunting, Darel J.; Sanche, Léon

    2014-07-15

    Purpose: The present study introduces a new method to establish a direct correlation between biologically related physical parameters (i.e., stopping and damaging cross sections, respectively) for an Auger-electron emitting radionuclide decaying within a target molecule (e.g., DNA), so as to evaluate the efficacy of the radionuclide at the molecular level. These parameters can be applied to the dosimetry of Auger electrons and the quantification of their biological effects, which are the main criteria to assess the therapeutic efficacy of Auger-electron emitting radionuclides. Methods: Absorbed dose and stopping cross section for the Auger electrons of 5–18 eV emitted by{sup 125}I within DNA were determined by developing a nanodosimetric model. The molecular damages induced by these Auger electrons were investigated by measuring damaging cross section, including that for the formation of DNA single- and double-strand breaks. Nanoscale films of pure plasmid DNA were prepared via the freeze-drying technique and subsequently irradiated with low-energy electrons at various fluences. The damaging cross sections were determined by employing a molecular survival model to the measured exposure–response curves for induction of DNA strand breaks. Results: For a single decay of{sup 125}I within DNA, the Auger electrons of 5–18 eV deposit the energies of 12.1 and 9.1 eV within a 4.2-nm{sup 3} volume of a hydrated or dry DNA, which results in the absorbed doses of 270 and 210 kGy, respectively. DNA bases have a major contribution to the deposited energies. Ten-electronvolt and high linear energy transfer 100-eV electrons have a similar cross section for the formation of DNA double-strand break, while 100-eV electrons are twice as efficient as 10 eV in the induction of single-strand break. Conclusions: Ultra-low-energy electrons (<18 eV) substantially contribute to the absorbed dose and to the molecular damage from Auger-electron emitting radionuclides; hence, they should

  10. Ground-based observations of thunderstorm-correlated fluxes of high-energy electrons, gamma rays, and neutrons

    SciTech Connect

    Chilingarian, A.; Daryan, A.; Arakelyan, K.; Hovhannisyan, A.; Mailyan, B.; Melkumyan, L.; Hovsepyan, G.; Chilingaryan, S.; Reymers, A.; Vanyan, L.

    2010-08-15

    The Aragats Space Environmental Center facilities continuously measure fluxes of neutral and charged secondary cosmic ray incidents on the Earth's surface. Since 2003 in the 1-minute time series we have detected more than 100 enhancements in the electron, gamma ray, and neutron fluxes correlated with thunderstorm activities. During the periods of the count rate enhancements, lasting tens of minutes, millions of additional particles were detected. Based on the largest particle event of September 19, 2009, we show that our measurements support the existence of long-lasting particle multiplication and acceleration mechanisms in the thunderstorm atmosphere. For the first time we present the energy spectra of electrons and gamma rays from the particle avalanches produced in the thunderstorm atmosphere, reaching the Earth's surface.

  11. Correlation of ion-ion interaction with electrical conductivity in solid state polymeric separator for energy storage applications

    NASA Astrophysics Data System (ADS)

    Sharma, Parul Kumar; Sadiq, M.; Bhatt, Chandni; Sharma, A. L.

    2016-05-01

    In the present study, we report innovative study on the prepared high quality solid state free standing thin polymeric separator. In prepared free standing polymeric separator, polymer (PEO) has been used as host matrix; appropriate bulky anion salt (LiPF6) as conducting species and Nano ceramic filler (BaTiO3) is used to enrich the mechanical and thermal stability of separator used for the device applications. The Fourier Transform Infra-Red (FTIR) result has been analysed properly of the prepared materials to look the microscopic interaction among polymer-ion, ion-ion and polymer-ion-clay interaction. Electrical conductivity results has been recorded using the impedance spectroscopy results which gives the estimated value of the order of ˜10-3 Scm-1 of the nano ceramic doped polymeric separator which is desirable for energy storage application. A fine correlation has been established between the obtained results by this two analysis.

  12. Correlation between Activity and Domain Complementation in Adenylyl Cyclase Demonstrated with a Novel Fluorescence Resonance Energy Transfer Sensor.

    PubMed

    Ritt, Michael; Sivaramakrishnan, Sivaraj

    2016-04-01

    Adenylyl cyclase (AC) activity relies on multiple effectors acting through distinct binding sites. Crystal structures have revealed the location of these sites, and biochemical studies have explored the kinetics of ACs, but the interplay between conformation and activity remains incompletely understood. Here, we describe a novel fluorescence resonance energy transfer (FRET) sensor that functions both as a soluble cyclase and a reporter of complementation within the catalytic domain. We report a strong linear correlation between catalytic domain complementation and cyclase activity upon stimulation with forskolin and Gαs. Exploiting this, we dissect the mechanism of action of a series of forskolin analogs and a P-site inhibitor, 2'-d3'-AMP. Finally, we demonstrate that this sensor is functional in live cells, wherein it reports forskolin-stimulated activity of AC. PMID:26801393

  13. Entropy production in high-energy heavy-ion collisions and the correlation of shear viscosity and thermalization time

    SciTech Connect

    Dumitru, A.; Molnar, E.; Nara, Y.

    2007-08-15

    We study entropy production in the early stage of high-energy heavy-ion collisions due to shear viscosity. We employ the second-order theory of Israel-Stewart with two different stress relaxation times, as appropriate for strong coupling or for a Boltzmann gas, respectively, and compare the hydrodynamic evolution. Based on the present knowledge of initial particle production, we argue that entropy production is tightly constrained. We derive new limits on the shear viscosity to entropy density ratio {eta}/s, independent from elliptic flow effects, and determine the corresponding Reynolds number. Furthermore, we show that for a given entropy production bound, the initial time {tau}{sub 0} for hydrodynamics is correlated to the viscosity. The conjectured lower bound for {eta}/s provides a lower limit for {tau}{sub 0}.

  14. e/a classification of Hume–Rothery Rhombic Triacontahedron-type approximants based on all-electron density functional theory calculations

    SciTech Connect

    Mizutani, U; Inukai, M; Sato, H; Zijlstra, E S; Lin, Q

    2014-05-16

    There are three key electronic parameters in elucidating the physics behind the Hume–Rothery electron concentration rule: the square of the Fermi diameter (2kF)2, the square of the critical reciprocal lattice vector and the electron concentration parameter or the number of itinerant electrons per atom e/a. We have reliably determined these three parameters for 10 Rhombic Triacontahedron-type 2/1–2/1–2/1 (N = 680) and 1/1–1/1–1/1 (N = 160–162) approximants by making full use of the full-potential linearized augmented plane wave-Fourier band calculations based on all-electron density-functional theory. We revealed that the 2/1–2/1–2/1 approximants Al13Mg27Zn45 and Na27Au27Ga31 belong to two different sub-groups classified in terms of equal to 126 and 109 and could explain why they take different e/a values of 2.13 and 1.76, respectively. Among eight 1/1–1/1–1/1 approximants Al3Mg4Zn3, Al9Mg8Ag3, Al21Li13Cu6, Ga21Li13Cu6, Na26Au24Ga30, Na26Au37Ge18, Na26Au37Sn18 and Na26Cd40Pb6, the first two, the second two and the last four compounds were classified into three sub-groups with = 50, 46 and 42; and were claimed to obey the e/a = 2.30, 2.10–2.15 and 1.70–1.80 rules, respectively.

  15. Polarization correlations for electron-impact excitation of the resonant transitions of Ne and Ar at low incident energies

    NASA Astrophysics Data System (ADS)

    Hargreaves, L. R.; Campbell, C.; Khakoo, M. A.; McConkey, J. W.; Zatsarinny, O.; Bartschat, K.; Stauffer, A. D.; McEachran, R. P.

    2013-02-01

    The electron-polarized-photon coincidence method is used to determine linear and circular polarization correlations in vacuum ultraviolet (VUV) for the differential electron-impact excitation of neon and argon resonance transitions at impact energies of 25 and 30 eV at small scattering angles up to 40°. The circular polarization correlation is found to be positive in the case of Ne at 25 eV and supports the prediction of the present B-spline R-matrix theory concerning the violation of a long-established propensity rule regarding angular momentum transfer in electron-impact excitation of S→P transitions. Comparisons with the results from the present relativistic distorted-wave approximation and an earlier semirelativistic distorted-wave Born model are also made. For the case of Ar, at 25 and 30 eV, the circular polarization measurements remain in agreement with theory, but provide limited evidence as to whether or not the circular polarization at small scattering angles is also positive. For the linear polarizations, much better agreement with theory is obtained than in earlier measurements carried out by S. H. Zheng and K. Becker [Z. Phys. DZDACE20178-768310.1007/BF01436735 23, 137 (1992); J. Phys. BJPAMA40022-370010.1088/0953-4075/26/3/022 26, 517 (1993)].

  16. Correlating the hydrogen evolution reaction activity in alkaline electrolytes with the hydrogen binding energy on monometallic surfaces

    SciTech Connect

    Sheng, WC; Myint, M; Chen, JGG; Yan, YS

    2013-05-01

    The slow reaction kinetics of the hydrogen evolution and oxidation reactions (HER/HOR) on platinum in alkaline electrolytes hinders the development of alkaline electrolysers, solar hydrogen cells and alkaline fuel cells. A fundamental understanding of the exchange current density of the HER/HOR in alkaline media is critical for the search and design of highly active electrocatalysts. By studying the HER on a series of monometallic surfaces, we demonstrate that the HER exchange current density in alkaline solutions can be correlated with the calculated hydrogen binding energy (HBE) on the metal surfaces via a volcano type of relationship. The HER activity varies by several orders of magnitude from Pt at the peak of the plot to W and Au located on the bottom of each side of the plot, similar to the observation in acids. Such a correlation suggests that the HBE can be used as a descriptor for identifying electrocatalysts for HER/HOR in alkaline media, and that the HER exchange current density can be tuned by modifying the surface chemical properties.

  17. Measuring dark energy with the Eiso - Ep correlation of gamma-ray bursts using model-independent methods

    NASA Astrophysics Data System (ADS)

    Wang, J. S.; Wang, F. Y.; Cheng, K. S.; Dai, Z. G.

    2016-01-01

    We use two model-independent methods to standardize long gamma-ray bursts (GRBs) using the Eiso - Ep correlation (log Eiso = a + blog Ep), where Eiso is the isotropic-equivalent gamma-ray energy and Ep is the spectral peak energy. We update 42 long GRBs and attempt to constrain the cosmological parameters. The full sample contains 151 long GRBs with redshifts from 0.0331 to 8.2. The first method is the simultaneous fitting method. We take the extrinsic scatter σext into account and assign it to the parameter Eiso. The best-fitting values are a = 49.15 ± 0.26, b = 1.42 ± 0.11, σext = 0.34 ± 0.03 and Ωm = 0.79 in the flat ΛCDM model. The constraint on Ωm is 0.55 < Ωm< 1 at the 1σ confidence level. If reduced χ2 method is used, the best-fit results are a = 48.96 ± 0.18, b = 1.52 ± 0.08, and Ωm = 0.50 ± 0.12. The second method uses type Ia supernovae (SNe Ia) to calibrate the Eiso - Ep correlation. We calibrate 90 high-redshift GRBs in the redshift range from 1.44 to 8.1. The cosmological constraints from these 90 GRBs are Ωm = 0.23+0.06-0.04 for flat ΛCDM and Ωm = 0.18 ± 0.11 and ΩΛ = 0.46 ± 0.51 for non-flat ΛCDM. For the combination of GRB and SNe Ia sample, we obtain Ωm = 0.271 ± 0.019 and h = 0.701 ± 0.002 for the flat ΛCDM and the non-flat ΛCDM, and the results are Ωm = 0.225 ± 0.044, ΩΛ = 0.640 ± 0.082, and h = 0.698 ± 0.004. These results from calibrated GRBs are consistent with that of SNe Ia. Meanwhile, the combined data can improve cosmological constraints significantly, compared to SNe Ia alone. Our results show that the Eiso - Ep correlation is promising to probe the high-redshift Universe.

  18. Theory of strongly correlated electron systems. I. Intersite Coulomb interaction and the approximation of renormalized fermions in total energy calculations

    NASA Astrophysics Data System (ADS)

    Sandalov, I.; Lundin, U.; Eriksson, O.

    The diagrammatic strong-coupling perturbation theory (SCPT) for correlated electron systems is developed for intersite Coulomb interaction and for a nonorthogonal basis set. The construction is based on iterations of exact closed equations for many-electron Green functions (GFs) for Hubbard operators in terms of functional derivatives with respect to external sources. The graphs, which do not contain the contributions from the fluctuations of the local population numbers of the ion states, play a special role: a one-to-one correspondence is found between the subset of such graphs for the many-electron GFs and the complete set of Feynman graphs of weak-coupling perturbation theory (WCPT) for single-electron GFs. This fact is used for formulation of the approximation of renormalized Fermions (ARF) in which the many-electron quasi-particles behave analogously to normal Fermions. Then, by analyzing: (a) Sham's equation, which connects the self-energy and the exchange-correlation potential in density functional theory (DFT); and (b) the Galitskii and Migdal expressions for the total energy, written within WCPT and within ARF SCPT, a way we suggest a method to improve the description of the systems with correlated electrons within the local density approximation (LDA) to DFT. The formulation, in terms of renormalized Fermions LDA (RF LDA), is obtained by introducing the spectral weights of the many-electron GFs into the definitions of the charge density, the overlap matrices, effective mixing and hopping matrix elements, into existing electronic structure codes, whereas the weights themselves have to be found from an additional set of equations. Compared with LDA+U and self-interaction correction (SIC) methods, RF LDA has the advantage of taking into account the transfer of spectral weights, and, when formulated in terms of GFs, also allows for consideration of excitations and nonzero temperature. Going beyond the ARF SCPT, as well as RF LDA, and taking into account the

  19. Search for critical point indications in long-range correlations by energy and system size scanning in string fusion approach

    NASA Astrophysics Data System (ADS)

    Kovalenko, V. N.; Vechernin, V. V.

    2016-01-01

    The ultrarelativistic collisions of heavy and light ions in the center-of-mass energy range from a few up to a hundred GeV per nucleon have been considered in string fusion approach. A Monte Carlo model of proton-proton, proton-nucleus, and nucleus-nucleus collisions has been developed, which takes into account both the string fusion and the finite rapidity length of strings, implementing the hadronic scattering through the interaction of color dipoles. It well describes the proton-nucleus and nucleus-nucleus collisions at the partonic level without using Glauber model of nuclear collisions. All parameters are fixed using experimental data on inelastic cross section and multiplicity. In the framework of the model, we performed a beam energy and system size scan and studied the behaviour of n-n, pt-n and pt-pt long-range correlation coefficients. The detailed modeling of the event by event charged particles production allowed to provide predictions in the conditions close to the experimental ones allowing a direct comparison to the data.

  20. Correlates of dietary energy misreporting among European adolescents: the Healthy Lifestyle in Europe by Nutrition in Adolescence (HELENA) study.

    PubMed

    Bel-Serrat, Silvia; Julián-Almárcegui, Cristina; González-Gross, Marcela; Mouratidou, Theodora; Börnhorst, Claudia; Grammatikaki, Evangelia; Kersting, Mathilde; Cuenca-García, Magdalena; Gottrand, Frederic; Molnár, Dénes; Hallström, Lena; Dallongeville, Jean; Plada, Maria; Roccaldo, Romana; Widhalm, Kurt; Moreno, Luis A; Manios, Yannis; De Henauw, Stefaan; Leclercq, Catherine; Vandevijvere, Stefanie; Lioret, Sandrine; Gutin, Bernard; Huybrechts, Inge

    2016-04-01

    This study examined the correlates of dietary energy under-reporting (UR) and over-reporting (OV) in European adolescents. Two self-administered computerised 24-h dietary recalls and physical activity data using accelerometry were collected from 1512 adolescents aged 12·5-17·5 years from eight European countries. Objective measurements of height and weight were obtained. BMI was categorised according to Cole/International Obesity Task Force (IOTF) cut-off points. Diet-related attitudes were assessed via self-administered questionnaires. Reported energy intake (EI) was compared with predicted total energy expenditure to identify UR and OV using individual physical activity objective measures. Associations between misreporting and covariates were examined by multilevel logistic regression analyses. Among all, 33·3 % of the adolescents were UR and 15·6 % were OV when considering mean EI. Overweight (OR 3·25; 95 % CI 2·01, 5·27) and obese (OR 4·31; 95 % CI 1·92, 9·65) adolescents had higher odds for UR, whereas underweight individuals were more likely to over-report (OR 1·67; 95 % CI 1·01, 2·76). Being content with their own figures (OR 0·61; 95 % CI 0·41, 0·89) decreased the odds for UR, whereas frequently skipping breakfast (OR 2·14; 95 % CI 1·53, 2·99) was linked with higher odds for UR. Those being worried about gaining weight (OR 0·55; 95 % CI 0·33, 0·92) were less likely to OV. Weight status and psychosocial weight-related factors were found to be the major correlates of misreporting. Misreporting may reflect socially desirable answers and low ability to report own dietary intakes, but also may reflect real under-eating in an attempt to lose weight or real over-eating to reflect higher intakes due to growth spurts. Factors influencing misreporting should be identified in youths to clarify or better understand diet-disease associations. PMID:26888046

  1. Correlating Flight Behavior and Radar Measurements for Species Based Classification of Bird Radar Echoes for Wind Energy Site Assessment

    NASA Astrophysics Data System (ADS)

    Werth, S. P.; Frasier, S. J.

    2015-12-01

    Wind energy is one of the fastest-growing segments of the world energy market, offering a clean and abundant source of electricity. However, wind energy facilities can have detrimental effects on wildlife, especially birds and bats. Monitoring systems based on marine navigation radar are often used to quantify migration near potential wind sites, but the ability to reliably distinguish between bats and different varieties of birds has not been practically achieved. This classification capability would enable wind site selection that protects more vulnerable species, such as bats and raptors. Flight behavior, such as wing beat frequency, changes in speed, or changes in orientation, are known to vary by species [1]. The ability to extract these properties from radar data could ultimately enable a species based classification scheme. In this work, we analyze the relationship between radar measurements and bird flight behavior in echoes from avifauna. During the 2014 fall migration season, the UMass dual polarized weather radar was used to collect low elevation observations of migrating birds as they traversed through a fixed antenna beam. The radar was run during the night time, in clear-air conditions. Data was coherently integrated, and detections of biological targets exceeding an SNR threshold were extracted. Detections without some dominant frequency content (i.e. clear periodicity, potentially the wing beat frequency) were removed from the sample in order to isolate observations suspected to contain a single species or bird. For the remaining detections, measurements including the polarimetric products and the Doppler spectrum were extracted at each time step over the duration of the observation. The periodic and time changing nature of some of these different measurements was found to have a strong correlation with flight behavior (i.e. flapping vs. gliding behavior). Assumptions about flight behavior and orientation were corroborated through scattering

  2. SEARCH FOR A CORRELATION BETWEEN VERY-HIGH-ENERGY GAMMA RAYS AND GIANT RADIO PULSES IN THE CRAB PULSAR

    SciTech Connect

    Aliu, E.; Archambault, S.; Arlen, T.; Aune, T.; Bouvier, A.; Beilicke, M.; Buckley, J. H.; Bugaev, V.; Dickherber, R.; Benbow, W.; Byrum, K.; Cesarini, A.; Connolly, M. P.; Ciupik, L.; Collins-Hughes, E.; Cui, W.; Duke, C.; Dumm, J.; Falcone, A.; Federici, S. E-mail: mccann@kicp.uchicago.edu; and others

    2012-12-01

    We present the results of a joint observational campaign between the Green Bank radio telescope and the VERITAS gamma-ray telescope, which searched for a correlation between the emission of very-high-energy (VHE) gamma rays (E {sub {gamma}} > 150 GeV) and giant radio pulses (GRPs) from the Crab pulsar at 8.9 GHz. A total of 15,366 GRPs were recorded during 11.6 hr of simultaneous observations, which were made across four nights in 2008 December and in 2009 November and December. We searched for an enhancement of the pulsed gamma-ray emission within time windows placed around the arrival time of the GRP events. In total, eight different time windows with durations ranging from 0.033 ms to 72 s were positioned at three different locations relative to the GRP to search for enhanced gamma-ray emission which lagged, led, or was concurrent with, the GRP event. Furthermore, we performed separate searches on main pulse GRPs and interpulse GRPs and on the most energetic GRPs in our data sample. No significant enhancement of pulsed VHE emission was found in any of the preformed searches. We set upper limits of 5-10 times the average VHE flux of the Crab pulsar on the flux simultaneous with interpulse GRPs on single-rotation-period timescales. On {approx}8 s timescales around interpulse GRPs, we set an upper limit of 2-3 times the average VHE flux. Within the framework of recent models for pulsed VHE emission from the Crab pulsar, the expected VHE-GRP emission correlations are below the derived limits.

  3. Search for a Correlation Between Very-High-Energy Gamma Rays and Giant Radio Pulses in the Crab Pulsar

    NASA Technical Reports Server (NTRS)

    Aliu, E.; Archambault, S.; Arlen, T.; Aune, T.; Beilicke, M.; Benbow, W.; Bouvier, A.; Buckley, J. H.; Bugaev, V.; Byrum, K.; Cesarini, A.; Ciupik, L.; Collins-Hughes, E.; Connolly, M. P.; Cui, W.; Dickherber, R.; Duke, C.; Dumm, J.; Falcone, A.; Federici, S.; Feng, Q.; Finley, J. P.; Finnegan, G.; Fortson, L.; Perkins, J. S.

    2012-01-01

    We present the results of a joint observational campaign between the Green Bank radio telescope and the VERITAS gamma-ray telescope, which searched for a correlation between the emission of very-high-energy (VHE) gamma rays ( E(sub Gamma) > 150 GeV) and giant radio pulses (GRPs) from the Crab pulsar at 8.9 GHz. A total of 15,366 GRPs were recorded during 11.6 hr of simultaneous observations, which were made across four nights in 2008 December and in 2009 November and December. We searched for an enhancement of the pulsed gamma-ray emission within time windows placed around the arrival time of the GRP events. In total, eight different time windows with durations ranging from 0.033 ms to 72 s were positioned at three different locations relative to the GRP to search for enhanced gamma-ray emission which lagged, led, or was concurrent with, the GRP event. Furthermore, we performed separate searches on main pulse GRPs and interpulse GRPs and on the most energetic GRPs in our data sample. No significant enhancement of pulsed VHE emission was found in any of the preformed searches. We set upper limits of 5-10 times the average VHE flux of the Crab pulsar on the flux simultaneous with interpulse GRPs on single-rotation-period timescales. On approx. 8 s timescales around interpulse GRPs, we set an upper limit of 2-3 times the average VHE flux. Within the framework of recent models for pulsed VHE emission from the Crab pulsar, the expected VHE-GRP emission correlations are below the derived limits.

  4. Correlated oscillations of the magnetic anisotropy energy and orbital moment anisotropy in thin films: The role of quantum well states

    NASA Astrophysics Data System (ADS)

    Sandratskii, L. M.

    2015-10-01

    We report the first-principles study of the correlated behavior of the magnetic anisotropy energy (MAE) and orbital moment anisotropy (OMA) as the functions of the thickness N of the Fe film. The work is motivated by recent experimental studies combining photoemission, x-ray magnetic circular dichroism, and magnetic anisotropy measurements. In agreement with experiment, the correlated oscillations of MAE (N ) and OMA (N ) are obtained that have their origin in the formation of the 3d quantum well states (QWS) confined in the films. The main contribution to the oscillation amplitude comes from the surface layer. This is an interesting feature of the phenomenon consisting in the peculiar dependence of the physical quantities on the thickness of the film. We demonstrate that the band structure of the bulk Fe does not reflect adequately the properties of the 3d QWS in thin films and, therefore, does not provide the basis for understanding the oscillations of MAE (N ) and OMA (N ) . A detailed point-by-point analysis in the two-dimensional (2D) Brillouin zone (BZ) of the film shows that the contribution of the Γ point, contrary to a rather common expectation, does not play an important role in the formation of the oscillations. Instead, the most important contributions come from a broad region of the 2D BZ distant from the center of the BZ. Combining symmetry arguments and direct calculations we show that orbital moments of the electronic states possess nonzero transverse components orthogonal to the direction of the spin magnetization. The account for this feature is crucial in the point-by-point analysis of the OMA. On the basis of the calculations for noncollinear spin configurations we suggest interpretations of two interesting experimental findings: fast temperature decay of the oscillation amplitude in MAE (N ) and unexpectedly strong spin mixing of the initial states of the photoemission process.

  5. The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies.

    PubMed

    Kepp, Kasper P

    2011-10-01

    Porphyrins are much studied due to their biochemical relevance and many applications. The density functional TPSSh has previously accurately described the energy of close-lying electronic states of transition metal systems such as porphyrins. However, a recent study questioned this conclusion based on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0-10kJ/mol, respectively. When these effects are included, and all electronic configurations are evaluated, TPSSh correctly predicts the spin of all the four difficult phenylporphine cases and is within the lower bound of uncertainty of any known theoretical method for the fifth, iron(III) chloroporphine. Dispersion computed with DFT-D3 favors low-spin by 3-53kJ/mol (TPSSh) or 4-15kJ/mol (B3LYP) due to the attractive r(-6) term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results. PMID:21855825

  6. Ab initio-driven nuclear energy density functional method. A proposal for safe/correlated/improvable parametrizations of the off-diagonal EDF kernels

    NASA Astrophysics Data System (ADS)

    Duguet, T.; Bender, M.; Ebran, J.-P.; Lesinski, T.; Somà, V.

    2015-12-01

    This programmatic paper lays down the possibility to reconcile the necessity to resum many-body correlations into the energy kernel with the fact that safe multi-reference energy density functional (EDF) calculations cannot be achieved whenever the Pauli principle is not enforced, as is for example the case when many-body correlations are parametrized under the form of empirical density dependencies. Our proposal is to exploit a newly developed ab initio many-body formalism to guide the construction of safe, explicitly correlated and systematically improvable parametrizations of the off-diagonal energy and norm kernels that lie at the heart of the nuclear EDF method. The many-body formalism of interest relies on the concepts of symmetry breaking and restoration that have made the fortune of the nuclear EDF method and is, as such, amenable to this guidance. After elaborating on our proposal, we briefly outline the project we plan to execute in the years to come.

  7. Correlation of intermediate ion energy induced extended defect continuity to enhanced pinning potential in Tl-2212 films

    SciTech Connect

    Newcomer, P.P.; Venturini, E.L.; Doyle, B.L.; Brice, D.K.; Schoene, H.

    1998-09-01

    Lattice defects are introduced into the structure to suppress the motion of magnetic vortices and enhance the critical current density in high temperature superconductors. Point defects are not very effective pinning sites for the cuprate superconductors; however, extended defects, such as linear tracks, have been shown to be strong pinning sites. The authors study the superconducting cuprate Tl-2212 (the numbers designate Ti-Ba-Ca-Cu stoichiometry). Large enhancements of vortex pinning potential were observed in Tl-2212 after high-intermediate energy heavy-ion irradiations where non-continuous extended defects were induced at dE/dx of 9 to 15.2 keV/nm (60 MeV Au, 60 MeV Cu, and 30 MeV Au) and continuous linear defects were induced at 19.5keV/nm (88 MeV Au). Their research addresses the question of pinning in highly anisotropic materials like Tl-2212 where the vortices are pancakes rather than rods and suitable defect structures may be discontinuous extended damage domains. The defect microstructure and the effectiveness of the pinning potential in Tl-2212 after irradiation by intermediate energy Au at lower dE/dx of 5--15 keV/nm, where recoils are more significant, is studied using high resolution transmission electron microscopy digital imaging and a SQUID magnetometer. The nature of the ion irradiation damage at these intermediate dE/dx will be correlated to the average vortex pinning potential and the TRIMRC calculations for recoils.

  8. Aplication of Kohn-Sham Theory for Orbital Dependent (Self-Interaction-Corrected) Exchange-Correlation Energy Functionals to First Row Heteropolar Diatomic Molecules

    NASA Astrophysics Data System (ADS)

    Krieger, J. B.; Chen, Jiqiang; Iafrate, G. J.

    1996-03-01

    We have employed the local-spin-density approximation with orbital self-interaction-correction (LSDSIC) for the exchange-correlation energy functional in the calculation of the ground state properties of first row heteropolar diatomic molecules. The Kohn-Sham molecular orbitals are obtained by fully numerical solution of a Schrodinger equation including the Optimized Effective Potential in the KLIfootnote J. B. Krieger, Y. Li and G. J Iafrate in "Density Functional Theory" eds. E. K. U. Gross and R. M. Dreizler, NATO ASI SERIES, Plenum, New York (1995) approximation. We find that in the exchange-only case, our results closely approximate those of non-local Hartree-Fock calculations. Results for the bond length, total energy, dissociation energy, single particle energy eigenvalue, ɛ _m, for the highest lying occupied state, and vibration frequency obtained by employing the LSDSIC for exchange and correlation will be presented. These results will be compared to experimental values as well as to the results obtained by employing the LSD exchange-correlation energy functional. We find that the total energy, dissociation energy and ɛ m are given with greater accuracy than the corresponding LSD results. However, the bond length is less accurately given and the vibration frequency is significantly in error.

  9. CORRELATIONS OF THE ARRIVAL DIRECTIONS OF ULTRA-HIGH ENERGY COSMIC RAYS WITH EXTRAGALACTIC OBJECTS AS OBSERVED BY THE TELESCOPE ARRAY EXPERIMENT

    SciTech Connect

    Abu-Zayyad, T.; Allen, M.; Anderson, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Cady, R.; Hanlon, W.; Aida, R.; Azuma, R.; Fukuda, T.; Cheon, B. G.; Cho, E. J.; Chiba, J.; Chikawa, M.; Cho, W. R.; Fujii, H.; Fujii, T.; Fukushima, M.; and others

    2013-11-10

    We search for correlations between the positions of extragalactic objects and the arrival directions of ultra-high energy cosmic rays (UHECRs) with primary energy E ≥ 40 EeV as observed by the surface detector array of the Telescope Array (TA) experiment during the first 40 months of operation. We examine several public astronomical object catalogs, including the Veron-Cetty and Veron catalog of active galactic nuclei. We count the number of TA events correlated with objects in each catalog as a function of three parameters: the maximum angular separation between a TA event and an object, the minimum energy of the events, and the maximum redshift of the objects. We determine the combination of these parameters that maximizes the correlations, and we calculate the probability of having the same levels of correlations from an isotropic distribution of UHECR arrival directions. No statistically significant correlations are found when penalties for scanning over the above parameters and for searching in several catalogs are taken into account.

  10. A measurement of energy correlations and a determination of αs( M2Z 0) e +e - annihilations at √ s=91 GeV

    NASA Astrophysics Data System (ADS)

    Akrawy, M. Z.; Alexander, G.; Allison, J.; Allport, P. P.; Anderson, K. J.; Armitage, J. C.; Arnison, G. T. J.; Ashton, P.; Azuelos, G.; Baines, J. T. M.; Ball, A. H.; Banks, J.; Barker, G. J.; Barlow, R. J.; Batley, J. R.; Beck, A.; Becker, J.; Behnke, T.; Bell, K. W.; Bella, G.; Bethke, S.; Biebel, O.; Binder, U.; Bloodworth, I. J.; Bock, P.; Breuker, H.; Brown, R. M.; Brun, R.; Buijs, A.; Burckhart, H. J.; Capiluppi, P.; Carnegie, R. K.; Carter, A. A.; Carter, J. R.; Chang, C. Y.; Charlton, D. G.; Chrin, J. T. M.; Clarke, P. E. L.; Cohen, I.; Collins, W. J.; Conboy, J. E.; Couch, M.; Coupland, M.; Cuffiani, M.; Dado, S.; Dallavalle, G. M.; Debu, P.; Deninno, M. M.; Dieckmann, A.; Dittmar, M.; Dixit, M. S.; Duchovni, E.; Duerdoth, I. P.; Dumas, D. J. P.; El Mamouni, H.; Elcombe, P. A.; Estabrooks, P. G.; Etzion, E.; Fabbri, F.; Farthouat, P.; Fischer, H. M.; Fong, D. G.; French, M. T.; Fukunaga, C.; Gaidot, A.; Ganel, O.; Gary, J. W.; Gascon, J.; Geddes, N. I.; Gee, C. N. P.; Geich-Gimbel, C.; Gensler, S. W.; Gentit, F. X.; Giacomelli, G.; Gibson, V.; Gibson, W. R.; Gillies, J. D.; Goldberg, J.; Goodrick, M. J.; Gorn, W.; Granite, D.; Gross, E.; Grunhaus, J.; Hagedorn, H.; Hagemann, J.; Hansroul, M.; Hargrove, C. K.; Harrus, I.; Hart, J.; Hattersley, P. M.; Hauschild, M.; Hawkes, C. M.; Heflin, E.; Hemingway, R. J.; Heuer, R. D.; Hill, J. C.; Hillier, S. J.; Ho, C.; Hobbs, J. D.; Hobson, P. R.; Hochman, D.; Holl, B.; Homer, R. J.; Hou, S. R.; Howarth, C. P.; Hughes-Jones, R. E.; Humbert, R.; Igo-Kemenes, P.; Ihssen, H.; Imrie, D. C.; Janissen, L.; Jawahery, A.; Jeffreys, P. W.; Jeremie, H.; Jimack, M.; Jobes, M.; Jones, R. W. L.; Jovanovic, P.; Karlen, D.; Kawagoe, K.; Kawamoto, T.; Kellogg, R. G.; Kennedy, B. W.; Kleinwort, C.; Klem, D. E.; Knop, G.; Kobayashi, T.; Kokott, T. P.; Köpke, L.; Kowalewski, R.; Kreutzmann, H.; Kroll, J.; Kuwano, M.; Kyberd, P.; Lafferty, G. D.; Lamarche, F.; Larson, W. J.; Layter, J. G.; Le Du, P.; Leblanc, P.; Lee, A. M.; Lehto, M. H.; Lellouch, D.; Lennert, P.; Lessard, L.; Levinson, L.; Lloyd, S. L.; Loebinger, F. K.; Lorah, J. M.; Lorazo, B.; Losty, M. J.; Ludwig, J.; Ma, J.; Macbeth, A. A.; Mannelli, M.; Marcellini, S.; Maringer, G.; Martin, A. J.; Martin, J. P.; Mashino, T.; Mättig, P.; Maur, U.; McMahon, T. J.; McNutt, J. R.; Meijers, F.; Menszner, D.; Merritt, F. S.; Mes, H.; Michelini, A.; Middleton, R. P.; Mikenberg, G.; Mildenberger, J.; Miller, D. J.; Milstene, C.; Minowa, M.; Mohr, W.; Montanari, A.; Mori, T.; Moss, M. W.; Murphy, P. G.; Murray, W. J.; Nellen, B.; Nguyen, H. H.; Nozaki, M.; O'Dowd, A. J. P.; O'Neale, S. W.; O'Neil, B. P.; Oakham, F. G.; Odorici, F.; Ogg, M.; Oh, H.; Oreglia, M. J.; Orito, S.; Pansart, J. P.; Patrick, G. N.; Pawley, S. J.; Pfister, P.; Pilcher, J. E.; Pinfold, J. L.; Plane, D. E.; Poli, B.; Pouladdej, A.; Prebys, E.; Pritchard, T. W.; Quast, G.; Raab, J.; Redmond, M. W.; Rees, D. L.; Regimbald, M.; Riles, K.; Roach, C. M.; Robins, S. A.; Rollnik, A.; Roney, J. M.; Rossberg, S.; Rossi, A. M.; Routenburg, P.; Runge, K.; Runolfsson, O.; Sanghera, S.; Sansum, R. A.; Sasaki, M.; Saunders, B. J.; Schaile, A. D.; Schaile, O.; Schappert, W.; Scharff-Hansen, P.; Schreiber, S.; Schwarz, J.; Shapira, A.; Shen, B. C.; Sherwood, P.; Simon, A.; Singh, P.; Siroli, G. P.; Skuja, A.; Smith, A. M.; Smith, T. J.; Snow, G. A.; Springer, R. W.; Sproston, M.; Stephens, K.; Stier, H. E.; Stroehmer, R.; Strom, D.; Takeda, H.; Takeshita, T.; Thackray, N. J.; Tsukamoto, T.; Turner, M. F.; Tysarczyk-Niemeyer, G.; van den plas, D.; VanDalen, G. J.; Vasseur, G.; Virtue, C. J.; von der Schmitt, H.; von Krogh, J.; Wagner, A.; Wahl, C.; Walker, J. P.; Ward, C. P.; Ward, D. R.; Watkins, P. M.; Watson, A. T.; Watson, N. K.; Weber, M.; Weisz, S.; Wells, P. S.; Wermes, N.; Weymann, M.; Wilson, G. W.; Wilson, J. A.; Wingerter, I.; Winterer, V.-H.; Wood, N. C.; Wotton, S.; Wuensch, B.; Wyatt, T. R.; Yaari, R.; Yang, Y.; Yekutieli, G.; Yoshida, T.; Zeuner, W.; Zorn, G. T.; OPAL Collaboration

    1990-12-01

    From an analysis of multi-hadron events from Z 0 decays, values of the strong coupling constant αs( M2Z 0)=0.131±0.006 (exp)±0.002(theor.) and αs( Mz02) = -0.009+0.007(exp.) -0.002+0.006(theor.) are derived from the energy-energy correlation distribution and its asymmetry, respectively, assuming the QCD renormalization scale μ= MZ0. The theoretical error accounts for differences between O( α2s) calculations. A two parameter fit Λ overlineMS and the renormalization scale μ leads to Λ overlineMS=216±85 MeV and {μ 2}/{s}=0.027±0.013 or to αs( M2Z 0)=0.117 +0.006-0.008(exp.) for the energy-energy correlation distribution. The energy-energy correlation asymmetry distribution is insensitive to a scale change: thus the α s value quoted above for this variable includes the theoretical uncertainty associated with the renormalization scale.

  11. TiCl, TiH and TiH+ Bond Energies, a Test of a Correlation Consistent Ti Basis Set

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Arnold, James O. (Technical Monitor)

    1999-01-01

    Correlation consistent basis sets are developed for Ti atom. The polarization functions are optimized for the average of the 3F and 5F states. One series of correlation consistent basis sets is for 3d and 4s correlation, while the second series includes 3s and 3p correlation as well as 3d and 4s correlation. These basis sets are tested using the Ti 3F-5F separation and the dissociation energies of TiCl X4Phi, TiH X4Phi, and TiH(+) X3Phi. The CCSD(T) complete basis set limit values are determined by extrapolation. The Douglas Kroll approach is used to compute the scalar relativistic effect. Spin-orbit effects are taken from experiment and/or computed at the CASSCF level. The Ti 3F-5F separation is in excellent agreement with experiment, while the TiCl, TiH, and TiH(+) bond energies are in good agreement with experiment. Extrapolation with the valence basis set is consistent with other atoms, while including 3s and 3p correlation appears to make extrapolation.

  12. Correlating toxicological effects of ionic liquids on Daphnia magna with in silico calculated linear free energy relationship descriptors.

    PubMed

    Cho, Chul-Woong; Yun, Yeoung-Sang

    2016-06-01

    In silico prediction model for toxicological effects of ionic liquids (ILs) is useful to understand ILs' toxicological interactions and to design environmentally benign IL structures. Actually, it is essential since the types of ILs are extremely numerous. Accordingly, prediction models were developed in this study. For the modelling, well-defined linear free energy relationship (LFER) descriptors - i.e. excess molar refraction (E), dipolarity/polarizability (S), H-bonding acidity (A), H-bonding basicity (B), McGowan volume (V), cation interaction (J(+)) and anion interaction (J(-)) - were in silico calculated using density functional theory and conductor-like screening model. These descriptors were then correlated with the toxicological values of ILs to Daphnia magna. First, a model established by Hoover et al. (2007) using measured LFER descriptors of 97 neutral compounds was applied to the prediction of ILs' toxicity. As expected, the model by Hoover et al. (2007) needs to be amended for ILs. To that end, the difference in toxicological interactions between neutral compounds and ILs was addressed by additional single J(+) or five LFER descriptors of cation i.e. Ec, Sc, Bc, Vc, and J(+). Secondly, a prediction model for only ILs was developed by using the three LFER descriptors Ec, Bc, and J(+). The model had a reasonable predictability and robustness of R(2) = 0.880 for the training set, 0.848 for the test set, and 0.867 for the overall set. The established models can be used to design environmentally benign IL structures and to reduce labour, danger, time, and materials compared to the experiment-based study. PMID:26971173

  13. Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.

    PubMed

    Kesharwani, Manoj K; Karton, Amir; Martin, Jan M L

    2016-01-12

    The relative energies of the YMPJ conformer database of the 20 proteinogenic amino acids, with N- and C-termination, have been re-evaluated using explicitly correlated coupled cluster methods. Lower-cost ab initio methods such as MP2-F12 and CCSD-F12b actually are outperformed by double-hybrid DFT functionals; in particular, the DSD-PBEP86-NL double hybrid performs well enough to serve as a secondary standard. Among range-separated hybrids, ωB97X-V performs well, while B3LYP-D3BJ does surprisingly well among traditional DFT functionals. Treatment of dispersion is important for the DFT functionals; for the YMPJ set, D3BJ generally works as well as the NL nonlocal dispersion functional. Basis set sensitivity for DFT calculations on these conformers is weak enough that def2-TZVP is generally adequate. For conformer corrections to heats of formation, B3LYP-D3BJ and especially DSD-PBEP86-D3BJ or DSD-PBEP86-NL are adequate for all but the most exacting applications. The revised geometries and energetics for the YMPJ database have been made available as Supporting Information and should be useful in the parametrization and validation of molecular mechanics force fields and other low-cost methods. The very recent dRPA75 method yields good performance, without resorting to an empirical dispersion correction, but is still outperformed by DSD-PBEP86-D3BJ and particularly DSD-PBEP86-NL. Core-valence corrections are comparable in importance to improvements beyond CCSD(T*)/cc-pVDZ-F12 in the valence treatment. PMID:26653705

  14. Relationship between the growth of the ring current and the interplanetary quantity. [solar wind energy-magnetospheric coupling parameter correlation with substorm AE index

    NASA Technical Reports Server (NTRS)

    Akasofu, S.-I.

    1979-01-01

    Akasofu (1979) has reported that the interplanetary parameter epsilon correlates reasonably well with the magnetospheric substorm index AE; in the first approximation, epsilon represents the solar wind coupled to the magnetosphere. The correlation between the interplanetary parameter, the auroral electrojet index and the ring current index is examined for three magnetic storms. It is shown that when the interplanetary parameter exceeds the amount that can be dissipated by the ionosphere in terms of the Joule heat production, the excess energy is absorbed by the ring current belt, producing an abnormal growth of the ring current index.

  15. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches.

    PubMed

    Isegawa, Miho; Neese, Frank; Pantazis, Dimitrios A

    2016-05-10

    The calculation of redox potentials involves large energetic terms arising from gas phase ionization energies, thermodynamic contributions, and solvation energies of the reduced and oxidized species. In this work we study the performance of a wide range of wave function and density functional theory methods for the prediction of ionization energies and aqueous one-electron oxidation potentials of a set of 19 organic molecules. Emphasis is placed on evaluating methods that employ the computationally efficient local pair natural orbital (LPNO) approach, as well as several implementations of coupled cluster theory and explicitly correlated F12 methods. The electronic energies are combined with implicit solvation models for the solvation energies. With the exception of MP2 and its variants, which suffer from enormous errors arising at least partially from the poor Hartree-Fock reference, ionization energies can be systematically predicted with average errors below 0.1 eV for most of the correlated wave function based methods studies here, provided basis set extrapolation is performed. LPNO methods are the most efficient way to achieve this type of accuracy. DFT methods show in general larger errors and suffer from inconsistent behavior. The only exception is the M06-2X functional which is found to be competitive with the best LPNO-based approaches for ionization energies. Importantly, the limiting factor for the calculation of accurate redox potentials is the solvation energy. The errors in the predicted solvation energies by all continuum solvation models tested in this work dominate the final computed reduction potential, resulting in average errors typically in excess of 0.3 V and hence obscuring the gains that arise from choosing a more accurate electronic structure method. PMID:27065224

  16. Electronic structure and physical properties of the spinel-type phase of BeP{sub 2}N{sub 4} from all-electron density functional calculations

    SciTech Connect

    Ching, W. Y.; Aryal, Sitram; Rulis, Paul; Schnick, Wolfgang

    2011-04-15

    Using density-functional-theory-based ab initio methods, the electronic structure and physical properties of the newly synthesized nitride BeP{sub 2}N{sub 4} with a phenakite-type structure and the predicted high-pressure spinel phase of BeP{sub 2}N{sub 4} are studied in detail. It is shown that both polymorphs are wide band-gap semiconductors with relatively small electron effective masses at the conduction-band minima. The spinel-type phase is more covalently bonded due to the increased number of P-N bonds for P at the octahedral sites. Calculations of mechanical properties indicate that the spinel-type polymorph is a promising superhard material with notably large bulk, shear, and Young's moduli. Also calculated are the Be K, P K, P L{sub 3}, and N K edges of the electron energy-loss near-edge structure for both phases. They show marked differences because of the different local environments of the atoms in the two crystalline polymorphs. These differences will be very useful for the experimental identification of the products of high-pressure syntheses targeting the predicted spinel-type phase of BeP{sub 2}N{sub 4}.

  17. Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.

    PubMed

    Mitin, Alexander V; van Wüllen, Christoph

    2006-02-14

    A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms. We describe a two-component Hartree-Fock and density-functional program that treats spin-orbit coupling self-consistently within the orbital optimization procedure. A comparison with results from high-order Douglas-Kroll calculations--for the superheavy systems also with zeroth-order regular approximation and four-component Dirac results--demonstrates the validity of the pseudopotential approximation. The density-functional (but not the Hartree-Fock) results show very satisfactory agreement with theoretical coupled cluster as well as experimental data where available, such that the theoretical results can serve as an estimate for the hitherto unknown properties of astatine, element 117, and their dimers. PMID:16483205

  18. Energy budget measurements using eddy correlation and Bowen ratio techniques at the Kinosheo Lake tower site during the Northern Wetlands Study

    NASA Technical Reports Server (NTRS)

    Den Hartog, G.; Neumann, H. H.; King, K. M.; Chipanshi, A. C.

    1994-01-01

    Fluxes of heat and water vapor were measured on a 20-m tower at Kinosheo Lake in the Hudson Bay lowlands using eddy correlation and Bowen ratio energy balance techniques. The study period was June 25 to July 28, 1990. Measurements were made over a peat bog consisting of a mixture of sphagnum moss and lichen hummocks and black pools. About 200 m west of the tower were several shallow ponds. The hummocks had a dry, insulating surface and were underlain by an ice layer near 50 cm depth until mid-July. At the beginning of the period the black pools were covered with water, and although the free water gradually disappeared over the study period, they remained saturated to the end of July. The depth of peat near the tower was about 3 m. Despite the ice layer under the hummocks, their daytime surface temperatures were high, near 35 C, and after the middle of July, above 40 C. Inspection of temperature, precipitation, and radiation data showed that the midsummer period of 1990 was warmer, drier, and sunnier than usual at Moosonee and so by influence at Lake Kinosheo. When all the data were combined to yield average diurnal energy balance components, the eddy correlation fluxes accounted for 90% of the available energy. Latent heat flux averaged 46% of the total available energy and the sensible heat flux averaged 34%. Daytime Bowen ratios were near 1 for the experimental period, suggesting that the bog behaved more like a dryland than a wetland. Eddy correlation measurements of sensible heat and latent heat flux were less than those measured using the Bowen ratio energy balance technique, the average ratios being 0.81 and 0.86 respectively. These differences were possibly due to the difficulty in measuring energy balance components of net radiation and ground heat flux over the mosaic surface.

  19. Long range two-particle rapidity correlations in A+A collisions from high energy QCD evolution

    NASA Astrophysics Data System (ADS)

    Dusling, Kevin; Gelis, François; Lappi, Tuomas; Venugopalan, Raju

    2010-05-01

    Long range rapidity correlations in A+A collisions are sensitive to strong color field dynamics at early times after the collision. These can be computed in a factorization formalism (Gelis, Lappi and Venugopalan (2009) [1]) which expresses the n-gluon inclusive spectrum at arbitrary rapidity separations in terms of the multi-parton correlations in the nuclear wavefunctions. This formalism includes all radiative and rescattering contributions, to leading accuracy in αΔY, where Δ Y is the rapidity separation between either one of the measured gluons and a projectile, or between the measured gluons themselves. In this paper, we use a mean field approximation for the evolution of the nuclear wavefunctions to obtain a compact result for inclusive two gluon correlations in terms of the unintegrated gluon distributions in the nuclear projectiles. The unintegrated gluon distributions satisfy the Balitsky-Kovchegov equation, which we solve with running coupling and with initial conditions constrained by existing data on electron-nucleus collisions. Our results are valid for arbitrary rapidity separations between measured gluons having transverse momenta p,q≳Q, where Q is the saturation scale in the nuclear wavefunctions. We compare our results to data on long range rapidity correlations observed in the near-side ridge at RHIC and make predictions for similar long range rapidity correlations at the LHC.

  20. UrQMD calculations of two-pion HBT correlations in p+p and Pb+Pb collisions at LHC energies

    NASA Astrophysics Data System (ADS)

    Li, Qingfeng; Gräf, Gunnar; Bleicher, Marcus

    2013-03-01

    Two-pion Hanbury-Brown-Twiss (HBT) correlations for p+p and central Pb+Pb collisions at the Large-Hadron-Collider (LHC) energies are investigated with the ultrarelativistic quantum molecular dynamics model combined with a correlation afterburner. The transverse momentum dependence of the Pratt-Bertsch HBT radii Rlong, Rout, and Rside is extracted from a three-dimensional Gaussian fit to the correlator in the longitudinal co-moving system. In the p+p case, the dependence of correlations on the charged particle multiplicity and formation time is explored and the data allows to constrain the formation time in the string fragmentation to τf <= 0.8 fm/c. In the Pb+Pb case, it is found that Rout is overpredicted by nearly 50%. The LHC results are also compared to data from the STAR experiment at RHIC. For both energies we find that the calculated Rout/Rside ratio is always larger than data, indicating that the emission in the model is less explosive than observed in the data.

  1. Inclusive hadron production and two particle correlations in e/sup +/e/sup -/ annihilation at 29 GeV center-of-mass energy

    SciTech Connect

    Shapiro, M.

    1984-12-01

    We have studied hadron production in e/sup +/e/sup -/ annihilation at 29 GeV center-of-mass energy using the PEP-4 Time Projection Chamber Detector. The inclusive cross sections and mean multiplicities for ..pi../sup + -/, K/sup + -/ and (p + anti p) production have been measured using ionization energy loss to separate particle species. We find on average 10.7 +- 0.6 ..pi../sup + -/, 1.35 +- .13 K/sup + -/ and 0.60 +- 0.08 (p + anti p) per multihadron event. The differential cross section is well described by a number of Monte Carlo hadronization models. In addition, we have observed correlations in rapidity space for identified pions and kaons. Short-range KK correlations provide evidence for local flavor compensation during hadronization. Long-range ..pi pi.. and KK correlations indicate that the initial partons carry flavor. We also observe significant long-range ..pi..K correlations as a result of heavy quark decays. 85 references, 67 figures, 11 tables.

  2. Correlation of the neutron star crust-core properties with the slope of the symmetry energy and the lead skin thickness

    NASA Astrophysics Data System (ADS)

    Pais, H.; Sulaksono, A.; Agrawal, B. K.; Providência, C.

    2016-04-01

    The correlations of the crust-core transition density and pressure in neutron stars with the slope of the symmetry energy and the neutron skin thickness are investigated, using different families of relativistic mean-field parametrizations with constant couplings and nonlinear terms mixing the σ - , ω - , and ρ -meson fields. It is shown that the modification of the density dependence of the symmetry energy, involving the σ or the ω meson, gives rise to different behaviors: the effect of the ω meson may also be reproduced within nonrelativistic phenomenological models, while the effect of the σ meson is essentially relativistic. Depending on the parametrization with σ -ρ or ω -ρ mixing terms, different values of the slope of the symmetry energy at saturation must be considered in order to obtain a neutron matter equation of state compatible with results from chiral effective field theory. This difference leads to different pressures at the crust-core transition density. A linear correlation between the transition density and the symmetry energy slope or the neutron skin thickness of the 208Pb nucleus is obtained, only when the ω meson is used to describe the density dependence of the symmetry energy. A comparison is made between the crust-core transition properties of neutron stars obtained by three different methods, the relativistic random phase approximation (RRPA), the Vlasov equation, and thermodynamical method. It is shown that the RRPA and the Vlasov methods predict similar transition densities for p n e β -equilibrium stellar matter.

  3. Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum.

    PubMed

    Bytautas, Laimutis; Matsunaga, Nikita; Ruedenberg, Klaus

    2010-02-21

    In the first paper of this series, a very accurate ab initio potential energy curve of the (3)Sigma(g)(-) ground state of O(2) has been determined in the approximation that all valence shell electron correlations were calculated at the complete basis set limit. In the present study, the corrections arising from core electron correlations and relativity effects, viz., spin-orbit coupling and scalar relativity, are determined and added to the potential energy curve. From the 24 points calculated on this curve, an analytical expression in terms of even-tempered Gaussian functions is determined and, from it, the vibrational and rotational energy levels are calculated by means of the discrete variable representation. We find 42 vibrational levels. Experimental data (from the Schumann-Runge band system) only yield the lowest 36 levels due to significant reduction in the transition intensities of higher levels. For the 35 term values G(v), the mean absolute deviation between theoretical and experimental data is 12.8 cm(-1). The dissociation energy with respect to the lowest vibrational energy is calculated within 25 cm(-1) of the experimental value of 41,268.2+/-3 cm(-1). The theoretical crossing between the (3)Sigma(g)(-) state and the (1)Sigma(g)(+) state is found to occur at 2.22 A and the spin-orbit coupling in this region is analyzed. PMID:20170227

  4. Measurement of the energy, multiplicity and angular correlation of γ-rays from the thermal neutron capture reaction Gd(n, γ) using JPARC-ANNRI

    SciTech Connect

    Ou, Iwa; Yamada, Yoshiyuki; Yano, Takatomi; Mori, Takaaki; Kayano, Tsubasa; Sakuda, Makoto; Kimura, Atsushi; Harada, Hideo

    2014-05-02

    We conducted an experiment using the JPARC-ANNRI spectrometer to measure the energy, multiplicity and correlation of γ-rays from the neutron capture of natural gadolinium. We incorporated the GEANT4 Monte Carlo (MC) simulation into the detector, and compared the data with the results of the MC simulation. We report our data analysis and compare our data with those obtained by the MC simulation.

  5. Correlation of Hydrogen-Atom Abstraction Reaction Efficiencies for Aryl Radicals with their Vertical Electron Affinities and the Vertical Ionization Energies of the Hydrogen Atom Donors

    PubMed Central

    Jing, Linhong; Nash, John J.

    2009-01-01

    The factors that control the reactivities of aryl radicals toward hydrogen-atom donors were studied by using a dual-cell Fourier-transform ion cyclotron resonance mass spectrometer (FT – ICR). Hydrogen-atom abstraction reaction efficiencies for two substrates, cyclohexane and isopropanol, were measured for twenty-three structurally different, positively-charged aryl radicals, which included dehydrobenzenes, dehydronaphthalenes, dehydropyridines, and dehydro(iso)quinolines. A logarithmic correlation was found between the hydrogen-atom abstraction reaction efficiencies and the (calculated) vertical electron affinities (EA) of the aryl radicals. Transition state energies calculated for three of the aryl radicals with isopropanol were found to correlate linearly with their (calculated) EAs. No correlation was found between the hydrogen-atom abstraction reaction efficiencies and the (calculated) enthalpy changes for the reactions. Measurement of the reaction efficiencies for the reactions of several different hydrogen-atom donors with a few selected aryl radicals revealed a logarithmic correlation between the hydrogen-atom abstraction reaction efficiencies and the vertical ionization energies (IE) of the hydrogen-atom donors, but not the lowest homolytic X – H (X = heavy atom) bond dissociation energies of the hydrogen-atom donors. Examination of the hydrogen-atom abstraction reactions of twenty-nine different aryl radicals and eighteen different hydrogen-atom donors showed that the reaction efficiency increases (logarithmically) as the difference between the IE of the hydrogen-atom donor and the EA of the aryl radical decreases. This dependence is likely to result from the increasing polarization, and concomitant stabilization, of the transition state as the energy difference between the neutral and ionic reactants decreases. Thus, the hydrogen-atom abstraction reaction efficiency for an aryl radical can be “tuned” by structural changes that influence either

  6. Two-particle correlations of pions and light nuclear fragments in nucleus-nucleus interactions at an energy of 3.6 GeV/nucleon

    SciTech Connect

    Ad`yasevich, B.P.; Antonenko, V.G.; Vasil`ev, M.A.; Vinogradov, A.A.; Ippolitov, M.S.; Karadzhev, K.V.; Lebedev, A.L.; Man`ko, V.I.; Mgebrishvili, G.M.; Nikolaev, S.A.

    1994-11-01

    ACorrelations between a charged particle emitted in the angular interval 10-32{degrees} (in the lab system) and a pion emitted in the angular interval 45-135{degrees} are measured for the interactions of {sup 12}C and {sup 4}He nuclei of energy 3.6 GeV/nucleon with various nuclear targets. In all cases, the correlated emission of such particles is discovered. As in the case of baryonic nuclear fragments, correlations are negative for light targets (a fragment and the first particle are emitted preferentially in opposite directions). However, in contrast to the case of baryonic fragments, the amplitudes of the correlations decrease with increasing mass of the target nucleus, and correlations even become positive in the case of a Pb target. The magnitudes of the correlations depend systematically on the characteristics of the entrance and exit channels. As in the case of baryonic nuclear fragments, these observations are consistent with the notion of collective motion in nuclear matter. In addition, the effect of pion rescattering with reflection in nuclear matter is observed. 6 refs., 3 figs.

  7. Systematics of Rydberg Series of Diatomic Molecules and Correlation Diagrams

    NASA Astrophysics Data System (ADS)

    Lee, Chun-Woo

    2015-06-01

    Rydberg states are studied for H2, Li2, HeH, LiH and BeH using the multi-reference configuration interaction (MRCI) method. The systematics and regularities of the physical properties such as potential energies curves (PECs), quantum defect curves, permanent dipole moment and transition dipole moment curves of the Rydberg series are studied. They are explained using united atom perturbation theory by Bingel and Byers-Brown, Fermi model, Stark theory, and Mulliken's theory. Interesting mirror relationships of the dipole moments are observed between l-mixed Rydberg series, indicating that the members of the l-mixed Rydberg series have dipole moments with opposite directions, which are related to the reversal of the polarity of a dipole moment at the avoided crossing points. The assignment of highly excited states is difficult because of the usual absence of the knowledge on the behaviors of potential energy curves at small internuclear separation whereby the correlation between the united atom limit and separated atoms limit cannot be given. All electron MRCI calculations of PECs are performed to obtain the correlation diagrams between Rydberg orbitals at the united-atom and separated atoms limits.

  8. Stability conditions for exact-exchange Kohn-Sham methods and their relation to correlation energies from the adiabatic-connection fluctuation-dissipation theorem

    SciTech Connect

    Bleiziffer, Patrick Schmidtel, Daniel; Görling, Andreas

    2014-11-28

    The occurrence of instabilities, in particular singlet-triplet and singlet-singlet instabilities, in the exact-exchange (EXX) Kohn-Sham method is investigated. Hessian matrices of the EXX electronic energy with respect to the expansion coefficients of the EXX effective Kohn-Sham potential in an auxiliary basis set are derived. The eigenvalues of these Hessian matrices determine whether or not instabilities are present. Similar as in the corresponding Hartree-Fock case instabilities in the EXX method are related to symmetry breaking of the Hamiltonian operator for the EXX orbitals. In the EXX methods symmetry breaking can easily be visualized by displaying the local multiplicative exchange potential. Examples (N{sub 2}, O{sub 2}, and the polyyne C{sub 10}H{sub 2}) for instabilities and symmetry breaking are discussed. The relation of the stability conditions for EXX methods to approaches calculating the Kohn-Sham correlation energy via the adiabatic-connection fluctuation-dissipation (ACFD) theorem is discussed. The existence or nonexistence of singlet-singlet instabilities in an EXX calculation is shown to indicate whether or not the frequency-integration in the evaluation of the correlation energy is singular in the EXX-ACFD method. This method calculates the Kohn-Sham correlation energy through the ACFD theorem theorem employing besides the Coulomb kernel also the full frequency-dependent exchange kernel and yields highly accurate electronic energies. For the case of singular frequency-integrands in the EXX-ACFD method a regularization is suggested. Finally, we present examples of molecular systems for which the self-consistent field procedure of the EXX as well as the Hartree-Fock method can converge to more than one local minimum depending on the initial conditions.

  9. Correlation of physical properties with molecular structure for some dicyclic hydrocarbons having high thermal-energy release per unit volume

    NASA Technical Reports Server (NTRS)

    Wise, P H; Serijan, K T; Goodman, I A

    1951-01-01

    As part of a program to study the correlation between molecular structure and physical properties of high-density hydrocarbons, the net heats of combustion, melting points, boiling points, densities, and kinematic viscosities of some hydrocarbons in the 2-n-alkylbiphenyl, 1,1-diphenylalkane, diphenylalkane, 1,1-dicyclohexylalkane, and dicyclohexylalkane series are presented.

  10. Aplication of Kohn-Sham Theory for Orbital Dependent (Self-Interaction-Corrected) Exchange-Correlation Energy Functionals to First Row Homonuclear Diatomic Molecules

    NASA Astrophysics Data System (ADS)

    Chen, Jiqiang; Krieger, J. B.; Iafrate, G. J.

    1996-03-01

    We have attempted to employ the LSD approximation with orbital self-interaction-correction (LSDSIC) for the exchange-correlation energy functional in the calculation of the ground state properties of first row homonuclear diatomic molecules. As a higher symmetry is involved in these systems, a different LSDSIC approach has to be taken in order to obtain an appropriate self-interaction correction.( M. R. Pederson, R. A. Heaton, and C. C. Lin, J. Chem. Phys. \\underline82), 2688 (1985) Two methods of employing LSDSIC are considered: Localizing all the "paired" orbitals from an LSD calculation at the experimental bond length, and then calculating LSDSIC total energy and dissociation energy; (2)Employing SIC only to electrons in the outer-shell with the inner-shell electrons treated in the LSD, and then obtaining the Kohn-Sham molecular orbitals by fully numerical solution in the KLI approximation. We find that the total energies are much improved with method (1), but this does not always lead to improved dissociation energies; Method (2) results in better highest occupied orbital energies, and better dissociation energies for most molecules, but the bond length is less accurately given and the vibration frequency is significantly in error.

  11. Verifying eddy-correlation measurements of dry deposition: A study of the energy-balance components of the Pawnee grasslands. Forest Service research paper

    SciTech Connect

    Massman, W.J.; Fox, D.G.; Zeller, K.F.; Lukens, D.

    1990-02-01

    At the Central Plains Experimental Range/Long-Term Ecological Research (CPER/LTER) site at the Pawnee National Grasslands, scientists from both the Rocky Mountain Station and the Natural Resources Ecology Laboratory of Colorado State University are independently attempting to measure several major components of the surface energy balance. The report describes how well independent measurements of radiation and the transport of heat and water vapor achieve closure of the surface energy balance and, thereby, account for the gross energy available to and processed by an ecosystem. The motivation behind the study is to evaluate the eddy correlation technology which the authors have been using to measure the exchange of gaseous pollutants (NO{sub 2}, NOx, and O{sub 3}) between the atmosphere and the grassland ecosystem.

  12. Measurement of the Double-inclusive b\\overlineb Quark Fragmentation Function in Z^0 decays and First Measurement of Angle Dependant B-\\overlineB Energy Correlations

    NASA Astrophysics Data System (ADS)

    Burrows, Philip

    2003-04-01

    We present preliminary results of a measurement of the double-inclusive b\\overlineb quark fragmentation function in Z^0 decays using a novel kinematic B hadron energy reconstruction technique. The measurement is performed using 350,000 hadronic Z^0 events recorded in the SLD experiment at SLAC between 1996 and 1998. The small and stable SLC beam spot and the CCD-based vertex detector are used to reconstruct topological B-decay vertices with high efficiency and purity, and to provide precise measurements of the kinematic quantities used in this technique. We measure the B energy with good efficiency and resolution over the full kinematic range. We present a preliminary measurement of the angle dependent correlations between the B and barB hadron energies in Z^0 arrow b\\overlineb events, and compare with the leading order QCD predictions.

  13. Cross-correlations of the Lyman-alpha forest with weak lensing convergence I: Analytical Estimates of S/N and Implications for Neutrino Mass and Dark Energy

    SciTech Connect

    Vallinotto, Alberto; Viel, Matteo; Das, Sudeep; Spergel, David N.

    2009-10-01

    We expect a detectable correlation between two seemingly unrelated quantities: the four point function of the cosmic microwave background (CMB) and the amplitude of flux decrements in quasar (QSO) spectra. The amplitude of CMB convergence in a given direction measures the projected surface density of matter. Measurements of QSO flux decrements trace the small-scale distribution of gas along a given line-of-sight. While the cross-correlation between these two measurements is small for a single line-of-sight, upcoming large surveys should enable its detection. This paper presents analytical estimates for the signal to noise (S/N) for measurements of the cross-correlation between the flux decrement and the convergence, {delta}F{kappa}, and for measurements of the cross-correlation between the variance in flux decrement and the convergence, <({delta}F){sup 2}{kappa}>. For the ongoing BOSS (SDSS III) and Planck surveys, we estimate an S/N of 30 and 9.6 for these two correlations. For the proposed BigBOSS and ACTPOL surveys, we estimate an S/N of 130 and 50 respectively. Since <({delta}F){sup 2}{kappa}> {proportional_to} {delta}{sub s}{sup 4}, the amplitude of these cross-correlations can potentially be used to measure the amplitude of {delta}{sub 8} at z {approx} 2 to 2.5% with BOSS and Planck and even better with future data sets. These measurements have the potential to test alternative theories for dark energy and to constrain the mass of the neutrino. The large potential signal estimated in our analytical calculations motivate tests with non-linear hydrodynamical simulations and analyses of upcoming data sets.

  14. Correlating Fischer-Tropsch activity to Ru nanoparticle surface structure as probed by high-energy X-ray diffraction.

    PubMed

    Quek, Xian-Yang; Filot, Ivo A W; Pestman, Robert; van Santen, Rutger A; Petkov, Valeri; Hensen, Emiel J M

    2014-06-01

    Synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and Reverse Monte Carlo simulations is used to determine the atomic-scale structure of Ru nanoparticle catalysts for the Fischer-Tropsch reaction. The rate of CO hydrogenation strongly correlates with the abundance of surface atoms with coordination numbers of 10 and 11. DFT calculations confirm that CO dissociation proceeds with a low barrier on these Ru surface atom ensembles. PMID:24763733

  15. Formation of correlated states and optimization of nuclear reactions for low-energy particles at nonresonant low-frequency modulation of a potential well

    SciTech Connect

    Vysotskii, V. I. Vysotskyy, M. V.

    2015-02-15

    A method for the formation of correlated coherent states of low-energy particles in a parabolic potential well owing to the full-scale low-frequency modulation ω(t) = ω{sub 0}sinΩt of the parameters of this well has been considered. It has been shown that such a modulation in the absence of a stochastic force acting on a particle results in the fast formation of correlated coherent states and in an increase in the correlation coefficient and transparency of the potential barrier to the limiting values vertical bar r(t) vertical bar {sub max} → 1 and D → 1. The presence of the stochastic force significantly affects the evolution of correlated coherent states, decreasing the rate of an increase in the correlation coefficient vertical bar r(t) vertical bar {sub max} (at Ω ≤ 10{sup −4}ω{sub 0}) and limiting it at the level vertical bar r(∞) vertical bar {sub max} < 1 (at Ω = (0.001–0.1)ω{sub 0}); vertical bar r(∞) vertical bar {sub max} increases with a decrease in the frequency of modulation and decreases with an increase in the intensity of the stochastic force. It has been shown that, at a realistic relation between the parameters, low-frequency modulation can ensure such vertical bar r vertical bar {sub max} value that the transparency of the potential barrier for low-energy particles increases by a factor of 10{sup 50}–10{sup 100} or larger. The mechanism of the formation of correlated coherent states for charged particles in a gas or a low-pressure plasma placed in a low-frequency magnetic field has been considered. We have determined the relation between the magnetic field strength and modulation frequency, as well as the relation between the temperature and density of the gas (plasma), at which the method under consideration can be used to optimize nuclear reactions at low energies.

  16. Correlation between the energy level structure of cerium-doped yttrium aluminum garnet and luminescent behavior at varying temperatures

    NASA Astrophysics Data System (ADS)

    Song, Zhen; Liu, Xiaolang; He, Lizhu; Liu, Q. L.

    2016-05-01

    Luminescent spectra of cerium-doped yttrium aluminum garnet are measured at varying temperatures. It is found that the two excitation peaks demonstrate a reverse trend as the temperature rises, and the breadth of the high-energy emission peak experiences an abrupt widening. These effects could be directly linked to the energy level scheme of Ce3+ under the crystal field of local symmetry. Moreover, an alternative fitting function is provided which could effectively resolve the emission curve.

  17. Correlation of the structure and applications of dealloyed nanoporous metals in catalysis and energy conversion/storage

    NASA Astrophysics Data System (ADS)

    Qiu, H.-J.; Xu, Hai-Tao; Liu, Li; Wang, Yu

    2014-12-01

    Nanoporous metals produced by dealloying have shown great promise in many areas such as catalysis/electrocatalysis, energy conversion/storage, sensing/biosensing, actuation, and surface-enhanced Raman scattering. Particularly, nanoscale metal ligaments with high electronic conductivity, tunable size and rich surface chemistry make nanoporous metals very promising as catalysts/electrocatalysts for energy conversion applications such as fuel cells and also as versatile three-dimensional substrates for energy-storage in supercapacitors and lithium ion batteries. In this review, we focus on the recent developments of dealloyed nanoporous metals in both catalysis/electrocatalysis and energy storage. In particular, based on the state-of-the-art electron microscopy characterization, we explain the atomic origin of the high catalytic activity of nanoporous gold. We also highlight the recent advances in rationally designing nanoporous metal-based composites and hierarchical structures for enhanced energy storage. Finally, we conclude with some outlook and perspectives with respect to future research on dealloyed nanoporous metals in catalysis- and energy-related applications.

  18. Effective Hamiltonians for correlated narrow energy band systems and magnetic insulators: Role of spin-orbit interactions in metal-insulator transitions and magnetic phase transitions.

    PubMed

    Chakraborty, Subrata; Vijay, Amrendra

    2016-04-14

    Using a second-quantized many-electron Hamiltonian, we obtain (a) an effective Hamiltonian suitable for materials whose electronic properties are governed by a set of strongly correlated bands in a narrow energy range and (b) an effective spin-only Hamiltonian for magnetic materials. The present Hamiltonians faithfully include phonon and spin-related interactions as well as the external fields to study the electromagnetic response properties of complex materials and they, in appropriate limits, reduce to the model Hamiltonians due to Hubbard and Heisenberg. With the Hamiltonian for narrow-band strongly correlated materials, we show that the spin-orbit interaction provides a mechanism for metal-insulator transition, which is distinct from the Mott-Hubbard (driven by the electron correlation) and the Anderson mechanism (driven by the disorder). Next, with the spin-only Hamiltonian, we demonstrate the spin-orbit interaction to be a reason for the existence of antiferromagnetic phase in materials which are characterized by a positive isotropic spin-exchange energy. This is distinct from the Néel-VanVleck-Anderson paradigm which posits a negative spin-exchange for the existence of antiferromagnetism. We also find that the Néel temperature increases as the absolute value of the spin-orbit coupling increases. PMID:27083708

  19. Effective Hamiltonians for correlated narrow energy band systems and magnetic insulators: Role of spin-orbit interactions in metal-insulator transitions and magnetic phase transitions

    NASA Astrophysics Data System (ADS)

    Chakraborty, Subrata; Vijay, Amrendra

    2016-04-01

    Using a second-quantized many-electron Hamiltonian, we obtain (a) an effective Hamiltonian suitable for materials whose electronic properties are governed by a set of strongly correlated bands in a narrow energy range and (b) an effective spin-only Hamiltonian for magnetic materials. The present Hamiltonians faithfully include phonon and spin-related interactions as well as the external fields to study the electromagnetic response properties of complex materials and they, in appropriate limits, reduce to the model Hamiltonians due to Hubbard and Heisenberg. With the Hamiltonian for narrow-band strongly correlated materials, we show that the spin-orbit interaction provides a mechanism for metal-insulator transition, which is distinct from the Mott-Hubbard (driven by the electron correlation) and the Anderson mechanism (driven by the disorder). Next, with the spin-only Hamiltonian, we demonstrate the spin-orbit interaction to be a reason for the existence of antiferromagnetic phase in materials which are characterized by a positive isotropic spin-exchange energy. This is distinct from the Néel-VanVleck-Anderson paradigm which posits a negative spin-exchange for the existence of antiferromagnetism. We also find that the Néel temperature increases as the absolute value of the spin-orbit coupling increases.

  20. Determination of mixed-mode energy release rates in laminated carbon fiber composite structures using digital image correlation

    NASA Astrophysics Data System (ADS)

    Puishys, Joseph F., III

    Carbon fiber composites have recently seen a large scale application in industry due to its high strength and low weight. Despite numerous beneficial attributes of composite materials, they are subject to several unique challenges; the most prevalent and troubling is delamination fracture. This research program is focused on developing an appropriate damage model capable of analyzing microscopic stress strain growth at the crack tip of laminated composites. This thesis focuses on capturing and identifying the varying stress and strain fields, as well as other microstructural details and phenomena unique to crack tip propagation in carbon fiber panels using a novel mechanical characterization technique known as Digital Image Correlation (DIC).

  1. An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale

    SciTech Connect

    McCarty, J.; Clark, A. J.; Copperman, J.; Guenza, M. G.

    2014-05-28

    Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c{sub 0}. A numerical solution to the PRISM integral equations is used to determine c{sub 0}, by adjusting the value of the effective hard sphere diameter, d{sub HS}, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

  2. Why do TD-DFT excitation energies of BODIPY/Aza-BODIPY families largely deviate from experiment? Answers from electron correlated and multireference methods.

    PubMed

    Momeni, Mohammad R; Brown, Alex

    2015-06-01

    The vertical excitation energies of 17 boron-dipyrromethene (BODIPY) core structures with a variety of substituents and ring sizes are benchmarked using time-dependent density functional theory (TD-DFT) with nine different functionals combined with the cc-pVTZ basis set. When compared to experimental measurements, all functionals provide mean absolute errors (mean AEs) greater than 0.3 eV, larger than the 0.1-0.3 eV differences typically expected from TD-DFT. Due to the high linear correlation of TD-DFT results with experiment, most functionals can be used to predict excitation energies if corrected empirically. Using the CAM-B3LYP functional, 0-0 transition energies are determined, and while the absolute difference is improved (mean AE = 0.478 eV compared to 0.579 eV), the correlation diminishes substantially (R(2) = 0.961 to 0.862). Two very recently introduced charge transfer (CT) indices, q(CT) and d(CT), and electron density difference (EDD) plots demonstrate that CT does not play a significant role for most of the BODIPYs examined and, thus, cannot be the source of error in TD-DFT. To assess TD-DFT methods, vertical excitation energies are determined utilizing TD-HF, configuration interaction CIS and CIS(D), equation of motion EOM-CCSD, SAC-CI, and Laplace-transform based local coupled-cluster singles and approximate doubles LCC2* methods. Moreover, multireference CASSCF and CASPT2 vertical excitation energies were also obtained for all species (except CASPT2 was not feasible for the four largest systems). The SAC-CI/cc-pVDZ, LCC2*/cc-pVDZ, and CASPT2/cc-pVDZ approaches are shown to have the smallest mean AEs of 0.154, 0.109, and 0.100 eV, respectively; the utility of the LCC2* approach is demonstrated for eight extended BODIPYs and aza-BODIPYs. We found that the problems with TD-DFT arise from difficulties in dealing with the differential electron correlation (as assessed by comparing CCS, CC2, LR-CCSD, CCSDR(T), and CCSDR(3) vertical excitation energies for

  3. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

    NASA Astrophysics Data System (ADS)

    Pavošević, Fabijan; Pinski, Peter; Riplinger, Christoph; Neese, Frank; Valeev, Edward F.

    2016-04-01

    We present a formulation of the explicitly correlated second-order Møller-Plesset (MP2-F12) energy in which all nontrivial post-mean-field steps are formulated with linear computational complexity in system size. The two key ideas are the use of pair-natural orbitals for compact representation of wave function amplitudes and the use of domain approximation to impose the block sparsity. This development utilizes the concepts for sparse representation of tensors described in the context of the domain based local pair-natural orbital-MP2 (DLPNO-MP2) method by us recently [Pinski et al., J. Chem. Phys. 143, 034108 (2015)]. Novel developments reported here include the use of domains not only for the projected atomic orbitals, but also for the complementary auxiliary basis set (CABS) used to approximate the three- and four-electron integrals of the F12 theory, and a simplification of the standard B intermediate of the F12 theory that avoids computation of four-index two-electron integrals that involve two CABS indices. For quasi-1-dimensional systems (n-alkanes), the O (" separators="N ) DLPNO-MP2-F12 method becomes less expensive than the conventional O (" separators="N5 ) MP2-F12 for n between 10 and 15, for double- and triple-zeta basis sets; for the largest alkane, C200H402, in def2-TZVP basis, the observed computational complexity is N˜1.6, largely due to the cubic cost of computing the mean-field operators. The method reproduces the canonical MP2-F12 energy with high precision: 99.9% of the canonical correlation energy is recovered with the default truncation parameters. Although its cost is significantly higher than that of DLPNO-MP2 method, the cost increase is compensated by the great reduction of the basis set error due to explicit correlation.

  4. Positive correlation between the cyclotron line energy and luminosity in sub-critical X-ray pulsars: Doppler effect in the accretion channel

    NASA Astrophysics Data System (ADS)

    Mushtukov, Alexander A.; Tsygankov, Sergey S.; Serber, Alexander V.; Suleimanov, Valery F.; Poutanen, Juri

    2015-12-01

    Cyclotron resonance scattering features observed in the spectra of some X-ray pulsars show significant changes of the line centroid energy with the pulsar luminosity. Whereas for bright sources above the so-called critical luminosity, these variations are established to be connected with the appearance of the high-accretion column above the neutron star surface, at low, sub-critical luminosities the nature of the variations (but with the opposite sign) has not been discussed widely. We argue here that the cyclotron line is formed when the radiation from a hotspot propagates through the plasma falling with a mildly relativistic velocity on to the neutron star surface. The position of the cyclotron resonance is determined by the Doppler effect. The change of the cyclotron line position in the spectrum with luminosity is caused by variations of the velocity profile in the line-forming region affected by the radiation pressure force. The presented model has several characteristic features: (i) the line centroid energy is positively correlated with the luminosity; (ii) the line width is positively correlated with the luminosity as well; (iii) the position and the width of the cyclotron absorption line are variable over the pulse phase; (iv) the line has a more complicated shape than widely used Lorentzian or Gaussian profiles; (v) the phase-resolved cyclotron line centroid energy and the width are negatively and positively correlated with the pulse intensity, respectively. The predictions of the proposed theory are compared with the variations of the cyclotron line parameters in the X-ray pulsar GX 304-1 over a wide range of sub-critical luminosities as seen by the INTEGRAL observatory.

  5. Energy loss for heavy ions in polymers: A possible correlation with the induced changes in optical and electrical properties

    NASA Astrophysics Data System (ADS)

    Sharma, Kalpana; Neetu; Kumar, Vijay; Pal, Rishi; Kumar, Shyam

    2015-02-01

    Polymers are being widely used as versatile materials in many scientific and technological applications because of their excellent inherent characteristics along with the possibility to further improve their properties through various treatments like chemical doping, gamma irradiation, ion beam irradiation etc. There are many reports in the literature where the optical, mechanical and electrical properties of the polymers are improved after irradiation to ion beams. Such changes are as a result of the energy transferred by the incident ion leading to the structural changes in the polymers. For the quantitative data interpretation in such experiments it is highly essential to know the exact values of energy deposited by the incident ion in the polymeric material. In the present work, a new approach without any empirical parameterizations for the correct evaluation of energy transfer by the incident ion beam within the polymeric material has been developed. Finally, the observed changes in the optical and electrical properties of PET polymer, as quoted in the literature, have been tried to be explained in terms of the energy transferred by the incident ions.

  6. Constrained geometric dynamics of the Fenna-Matthews-Olson complex: the role of correlated motion in reducing uncertainty in excitation energy transfer.

    PubMed

    Fokas, Alexander S; Cole, Daniel J; Chin, Alex W

    2014-12-01

    The trimeric Fenna-Mathews-Olson (FMO) complex of green sulphur bacteria is a well-studied example of a photosynthetic pigment-protein complex, in which the electronic properties of the pigments are modified by the protein environment to promote efficient excitonic energy transfer from antenna complexes to the reaction centres. By a range of simulation methods, many of the electronic properties of the FMO complex can be extracted from knowledge of the static crystal structure. However, the recent observation and analysis of long-lasting quantum dynamics in the FMO complex point to protein dynamics as a key factor in protecting and generating quantum coherence under laboratory conditions. While fast inter- and intra-molecular vibrations have been investigated extensively, the slow, conformational dynamics which effectively determine the optical inhomogeneous broadening of experimental ensembles has received less attention. The following study employs constrained geometric dynamics to study the flexibility in the protein network by efficiently generating the accessible conformational states from the published crystal structure. Statistical and principle component analyses reveal highly correlated low frequency motions between functionally relevant elements, including strong correlations between pigments that are excitonically coupled. Our analysis reveals a hierarchy of structural interactions which enforce these correlated motions, from the level of monomer-monomer interfaces right down to the α-helices, β-sheets and pigments. In addition to inducing strong spatial correlations across the conformational ensemble, we find that the overall rigidity of the FMO complex is exceptionally high. We suggest that these observations support the idea of highly correlated inhomogeneous disorder of the electronic excited states, which is further supported by the remarkably low variance (typically <5%) of the excitonic couplings of the conformational ensemble. PMID:25034014

  7. Electronic structure and bonding of the 3d transition metal borides, MB, M =Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu through all electron ab initio calculations

    NASA Astrophysics Data System (ADS)

    Tzeli, Demeter; Mavridis, Aristides

    2008-01-01

    The electronic structure and bonding of the ground and some low-lying states of all first row transition metal borides (MB), ScB, TiB, VB, CrB, MnB, FeB, CoB, NiB, and CuB have been studied by multireference configuration interaction (MRCI) methods employing a correlation consistent basis set of quintuple cardinality (5Z). It should be stressed that for all the above nine molecules, experimental results are essentially absent, whereas with the exception of ScB and CuB the remaining seven species are studied theoretically for the first time. We have constructed full potential energy curves at the MRCI/5Z level for a total of 27 low-lying states, subsequently used to extract binding energies, spectroscopic parameters, and bonding schemes. In addition, some 20 or more states for every MB species have been examined at the MRCI/4Z level of theory. The ground state symmetries and corresponding binding energies (in kcal/mol) are Σ-5(ScB), 76; Δ6(TiB), 65; Σ+7(VB), 55; Σ+6(CrB), 31; Π5(MnB), 20; Σ-4(FeB), 54; Δ3(CoB), 66; Σ+2(NiB), 79; and Σ+1(CuB), 49.

  8. The correlations among bond ionicity, lattice energy and microwave dielectric properties of (Nd(1-x)La(x))NbO4 ceramics.

    PubMed

    Zhang, Ping; Zhao, Yonggui; Li, Lingxia

    2015-07-14

    (Nd1-xLax)NbO4 ceramics were prepared via a conventional solid-state reaction route and the correlations among bond ionicity, lattice energy, phase stability and microwave dielectric properties were investigated. The diffraction patterns showed that the (Nd1-xLax)NbO4 ceramics possessed a monoclinic fergusonite structure. The chemical bond ionicity, bond covalency and lattice energy were calculated using the empirical method. The phase structure stability varied with the lattice energy which resulted due to the substitution content of La(3+) ions. With the increase of La(3+) ion contents, the decrease of Nd/La-O bond ionicity was observed, which could be attributed to the electric polarization. εr has a close relationship with the Nd/La-O bond covalency. The increase of the Q × f values and τf values could be attributed to the change in the lattice energy. The microwave dielectric properties of (Nd1-xLax)NbO4 ceramics with a monoclinic fergusonite structure were strongly dependent on the chemical bond ionicity, bond covalency and lattice energy. PMID:26063124

  9. Geohydrology and evapotranspiration at Franklin Lake playa, Inyo County, California; with a section on estimating evapotranspiration using the energy-budget eddy-correlation technique

    USGS Publications Warehouse

    Czarnecki, John B.; Stannard, David I.

    1997-01-01

    Franklin Lake playa is one of the principal discharge areas of the ground-water-flow system associated with Yucca Mountain, Nevada, the potential site of a high-level nuclear-waste repository. By using the energy-budget eddy-correlation technique, measurements made between June 1983 and April 1984 to estimate evapotranspiration were found to range from 0.1 centimeter per day during winter months to about 0.3 centimeter per day during summer months; the annual average was 0.16 centimeter per day. These estimates were compared with evapotranspiration estimates calculated from six other methods.

  10. The S-Band 1.6 Cell RF Gun Correlated Energy Spread Dependence on pi and 0 Mode Relative Amplitude

    SciTech Connect

    Schmerge, J.F.; Castro, J.; Clendenin, J.E.; Dowell, D.H.; Gierman, S.M.; Loos, H.; /SLAC

    2006-02-24

    The {pi} mode or accelerating mode in a 1.6 cell rf gun is normally the only mode considered in rf gun simulations. However, due to the finite Q there is a small but measurable 0 mode present even at steady state. The {pi} mode by definition has a 180{sup o} phase shift between cells but this phase shift for the total field is several degrees different. This results in a correlated energy spread exiting the gun. A comparison of simulation and experiment will be shown.

  11. H2 and (H2)2 molecules with an ab initio optimization of wave functions in correlated state: electron-proton couplings and intermolecular microscopic parameters

    NASA Astrophysics Data System (ADS)

    Kądzielawa, Andrzej P.; Bielas, Agata; Acquarone, Marcello; Biborski, Andrzej; Maśka, Maciej M.; Spałek, Józef

    2014-12-01

    The hydrogen molecules H2 and {{≤ft( {{H}2} \\right)}2} are analyzed with electronic correlations taken into account between the 1s electrons in an exact manner. The optimal single-particle Slater orbitals are evaluated in the correlated state of H2 by combining their variational determination with the diagonalization of the full Hamiltonian in the second-quantization language. All electron-ion coupling constants are determined explicitly and their relative importance is discussed. Sizable zero-point motion amplitude and the corresponding energy are then evaluated by taking into account the anharmonic contributions up to the ninth order in the relative displacement of the ions from their static equilibrium value. The applicability of the model to solid molecular hydrogen is briefly analyzed by calculating intermolecular microscopic parameters for the 2× {{H}2} rectangular configuration, as well its ground state energy.

  12. Spectroscopy of strongly correlated systems: Resonant x-ray scattering without energy resolution in the scattered beam

    NASA Astrophysics Data System (ADS)

    Braicovich, L.; Tagliaferri, A.; Annese, E.; Ghiringhelli, G.; Dallera, C.; Fracassi, F.; Palenzona, A.; Brookes, N. B.

    2007-02-01

    The total emission of photons excited by x rays (90° between incident and detected photons) is measured vs the incident photon energy at the CeM4,5 edges in CeIn3 , CeSnIn2 , CeAl2 , CePd3 , and CeRh2 , and at the NiL2,3 edges in NiO. The results show the signature of a second-order process; these experiments must be interpreted as genuine resonant inelastic scattering (though without energy resolution of the emitted photons) and not as absorption spectroscopy measured by the total fluorescence yield. In Ce compounds, information on bulk hybridization can thus be obtained simply and with high sensitivity. The branching ratio between the different scattering channels is also measured. This approach opens innovative perspectives in resonant inelastic x-ray scattering.

  13. B800-B850 coherence correlates with energy transfer rates in the LH2 complex of photosynthetic purple bacteria.

    PubMed

    Smyth, Cathal; Oblinsky, Daniel G; Scholes, Gregory D

    2015-12-14

    Until recently, no analytical measure of many-body delocalization in open systems had been developed, yet such a measure enables characterization of how molecular excitons delocalize in photosynthetic light-harvesting complexes, and in turn helps us understand quantum coherent aspects of electronic energy transfer. In this paper we apply these measures to a model peripheral light-harvesting complex, LH2 from Rhodopseudomonas acidophila. We find how many chromophores collectively contribute to the "delocalization length" of an excitation within LH2 and how the coherent delocalization is distributed spatially. We also investigate to what extent this delocalization length is effective, by examining the impact of bipartite and multipartite entanglement in inter-ring energy transfer in LH2. PMID:25797525

  14. Energy-charge correlation in the π+π-π0 decay of K L and of tagged neutral kaons

    NASA Astrophysics Data System (ADS)

    Buccella, F.; Pisanti, O.; Sannino, F.

    1995-03-01

    We relate the asymmetries in the charged pions energy in the decay into π+π-π0 of K L and of the tagged neutral kaons. The former asymmetry is a given combination ofRe (\\varepsilon ), Im (\\varepsilon ), and üɛ'ü. Moreover, the non-violating CP asymmetry allows a test for theχ PT predictions within the Zel'dovich approach for the final state interaction.

  15. Metabolic correlation between polyol and energy-storing carbohydrate under osmotic and oxidative stress condition in Moniliella megachiliensis.

    PubMed

    Kobayashi, Yosuke; Iwata, Hisashi; Yoshida, Junjiro; Ogihara, Jun; Kato, Jun; Kasumi, Takafumi

    2015-10-01

    Moniliella megachiliensis, the osmo-tolerant basidiomycetous yeast was found to accumulate intracellularly energy-storing carbohydrates (trehalose and glycogen) along with polyols (glycerol and erythritol) up to stationary growth phase. In trehalose-loaded cell, osmotic-stress resulted in the rapid generation of glycerol, and oxidative stress with menadione resulted in the rapid generation of erythritol. Under either of these conditions, the levels of the energy-storing carbohydrates were depleted, while little glucose uptake was observed. These results suggested that the intracellular pools of trehalose and glycogen were rapidly converted to glycerol in response to osmotic stress, and to erythritol in response to oxidative stress and altered redox balance. Expression of tps1 encoding trehalose synthetic enzymes paralleled trehalose accumulation in the cell during the culture in 2% glucose, in contrast, expression of tpp1 or tpp2 encoding trehalose-6-phosphate phosphatase was little increased under the same condition. Expression of tre (tre1/tre2) encoding trehalose hydrolase (trehalase) increased with time associated with depletion of trehalose during oxidative stress. From these results, we concluded that glycerol and erythritol, the compatible solutes in M. megachiliensis were metabolically interrelated to energy-storing carbohydrates such as trehalose or glycogen during conditions of osmotic or oxidative stress. PMID:25795573

  16. The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

    NASA Astrophysics Data System (ADS)

    Rasmussen, Troels Hels; Wang, Yang Min; Kjærgaard, Thomas; Kristensen, Kasper

    2016-05-01

    We augment the recently introduced same number of optimized parameters (SNOOP) scheme [K. Kristensen et al., J. Chem. Phys. 142, 114116 (2015)] for calculating interaction energies of molecular dimers with an F12 correction and generalize the method to enable the determination of interaction energies of general molecular clusters. The SNOOP, uncorrected (UC), and counterpoise (CP) schemes with/without an F12 correction are compared for the S22 test set of Jurečka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006)]—which consists of 22 molecular dimers of biological importance—and for water and methane molecular clusters. The calculations have been performed using the Resolution of the Identity second-order Møller-Plesset perturbation theory method. We conclude from the results that the SNOOP scheme generally yields interaction energies closer to the complete basis set limit value than the UC and CP approaches, regardless of whether the F12 correction is applied or not. Specifically, using the SNOOP scheme with an F12 correction yields the computationally most efficient way of achieving accurate results at low basis set levels. These conclusions hold both for molecular dimers and more general molecular clusters.

  17. Ensemble v-representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations

    SciTech Connect

    Kraisler, Eli; Makov, Guy; Kelson, Itzhak

    2010-10-15

    The total energies and the spin states for atoms and their first ions with Z=1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc) energy in density-functional theory. Atoms and ions for which the ground-state density is not pure-state v-representable are treated as ensemble v-representable with fractional occupations of the Kohn-Sham system. A recently developed algorithm which searches over ensemble v-representable densities [E. Kraisler et al., Phys. Rev. A 80, 032115 (2009)] is employed in calculations. It is found that for many atoms, the ionization energies obtained with the GGA are only modestly improved with respect to experimental data, as compared to the LSDA. However, even in those groups of atoms where the improvement is systematic, there remains a non-negligible difference with respect to the experiment. The ab initio electronic configuration in the Kohn-Sham reference system does not always equal the configuration obtained from the spectroscopic term within the independent-electron approximation. It was shown that use of the latter configuration can prevent the energy-minimization process from converging to the global minimum, e.g., in lanthanides. The spin values calculated ab initio fit the experiment for most atoms and are almost unaffected by the choice of the xc functional. Among the systems with incorrectly obtained spin, there exist some cases (e.g., V, Pt) for which the result is found to be stable with respect to small variations in the xc approximation. These findings suggest a necessity for a significant modification of the exchange-correlation functional, probably of a nonlocal nature, to accurately describe such systems.

  18. The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H 2 , LiH and H 2 O

    NASA Astrophysics Data System (ADS)

    Handy, N. C.

    2002-01-01

    The first transcorrelated calculations for correlated wavefuPinctions C Φwhich use purely analytical integration methods are presented. If we write C = ɛi>j where G T is a linear combination of functions like exp (-ari 2 j) and exp (-br 2 B), and Φis a Slater determinant whose orbital basis set is the usual gaussians, then Boys showed that all the integrals of the transcorrelated method could be evaluated. These are the bases used here. However, the use of a limited gaussian orbital basis set makes Φa bad approximation to the best determinant. The results in atomic units are (giving the S.C.F. energy W SCF = < Φ|H| Φ>/< Φ| Φ> and the correlation energy W c , with their exact values in parenthesis): He: W SCF =-2.710 (-2.862), W c =-0.0399 (-0.0420), H 2 : W SCF =-0.976 (-1.133), W c =-0.0419 (-0.0405), LiH: W SCF =-7.589 (-7.987), W c =-0.0759 (-0.082), H 2 O: W SCF =-64.23 (-76.07), W c =-0.254 (-0.364). Calculations were performed at the experimental geometry. A few three-electron integrals used in the determination of parameters, but not in the determination of energies, were ignored in LiH and H 2 O, but this is not thought to affect the nature of the results. The reason why the convergence of the energy in these calculations is much closer to variational-type convergence than in previous transcorrelated calculations is explained. These results give great potentiality for the method when bigger orbital basis sets are used, which is already possible with the faster computers now available.

  19. Correlations of neutron multiplicity and γ -ray multiplicity with fragment mass and total kinetic energy in spontaneous fission of 252Cf

    NASA Astrophysics Data System (ADS)

    Wang, Taofeng; Li, Guangwu; Zhu, Liping; Meng, Qinghua; Wang, Liming; Han, Hongyin; Zhang, Wenhui; Xia, Haihong; Hou, Long; Vogt, Ramona; Randrup, Jørgen

    2016-01-01

    The dependence of correlations of neutron multiplicity ν and γ -ray multiplicity Mγ in spontaneous fission of 252Cf on fragment mass A* and total kinetic energy (TKE) have been investigated by employing the ratio of Mγ/ν and the form of Mγ(ν ) . We show for the first time that Mγ and ν have a complex correlation for heavy fragment masses, while there is a positive dependence of Mγ for light fragment masses and for near-symmetric mass splits. The ratio Mγ/ν exhibits strong shell effects for neutron magic number N =50 and near doubly magic number shell closure at Z =50 and N =82 . The γ -ray multiplicity Mγ has a maximum for TKE=165 -170 MeV. Above 170 MeV Mγ(TKE) is approximately linear, while it deviates significantly from a linear dependence at lower TKE. The correlation between the average neutron and γ -ray multiplicities can be partly reproduced by model calculations.

  20. Radical ions with nearly degenerate ground state: correlation between the rate of spin-lattice relaxation and the structure of adiabatic potential energy surface.

    PubMed

    Borovkov, V I; Beregovaya, I V; Shchegoleva, L N; Potashov, P A; Bagryansky, V A; Molin, Y N

    2012-09-14

    Paramagnetic spin-lattice relaxation (SLR) in radical cations (RCs) of the cycloalkane series in liquid solution was studied and analyzed from the point of view of the correlation between the relaxation rate and the structure of the adiabatic potential energy surface (PES) of the RCs. SLR rates in the RCs formed in x-ray irradiated n-hexane solutions of the cycloalkanes studied were measured with the method of time-resolved magnetic field effect in the recombination fluorescence of spin-correlated radical ion pairs. Temperature and, for some cycloalkanes, magnetic field dependences of the relaxation rate were determined. It was found that the conventional Redfield theory of the paramagnetic relaxation as applied to the results on cyclohexane RC, gave a value of about 0.2 ps for the correlation time of the perturbation together with an unrealistically high value of 0.1 T in field units for the matrix element of the relaxation transition. The PES structure was obtained with the DFT quantum-chemical calculations. It was found that for all of the cycloalkanes RCs considered, including low symmetric alkyl-substituted ones, the adiabatic PESes were surfaces of pseudorotation due to avoided crossing. In the RCs studied, a correlation between the SLR rate and the calculated barrier height to the pseudorotation was revealed. For RCs with a higher relaxation rate, the apparent activation energies for the SLR were similar to the calculated heights of the barrier. To rationalize the data obtained it was assumed that the vibronic states degeneracy, which is specific for Jahn-Teller active cyclohexane RC, was approximately kept in the RCs of substituted cycloalkanes for the vibronic states with the energies above and close to the barrier height to the pseudorotation. It was proposed that the effective spin-lattice relaxation in a radical with nearly degenerate low-lying vibronic states originated from stochastic crossings of the vibronic levels that occur due to fluctuations of

  1. Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Jaffe, R. L.; Langhoff, S. R.; Partridge, H.; Mascarello, F. G.

    1985-01-01

    Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.

  2. Use of near infrared correlation spectroscopy for quantitation of surface iron, absorbed water and stored electronic energy in a suite of Mars soil analog materials

    NASA Technical Reports Server (NTRS)

    Coyne, Lelia M.; Banin, Amos; Carle, Glenn; Orenberg, James; Scattergood, Thomas

    1989-01-01

    A number of questions concerning the surface mineralogy and the history of water on Mars remain unresolved using the Viking analyses and Earth-based telescopic data. Identification and quantitation of iron-bearing clays on Mars would elucidate these outstanding issues. Near infrared correlation analysis, a method typically applied to qualitative and quantitative analysis of individual constituents of multicomponent mixtures, is adapted here to selection of distinctive features of a small, highly homologous series of Fe/Ca-exchanged montmorillonites and several kalinites. Independently determined measures of surface iron, relative humidity and stored electronic energy were used as constituent data for linear regression of the constituent vs. reflectance data throughout the spectral region 0.68 to 2.5 micrometers. High correlations were found in appropriate regions for all three constituents, though that with stored energy is still considered tenuous. Quantitation was improved using 1st and 2nd derivative spectra. High resolution data over a broad spectral range would be required to quantitatively identify iron-bearing clays by remotely sensed reflectance.

  3. Correlation of the energy product with evolution of the nanostructure in Y,Dy,Nd-(Fe,Co)-B magnetic alloy

    SciTech Connect

    Wu, Y.Q; Tang, W.; Kramer, M.J.; Dennis, K.W.; Oster, N.; McCallum, R.W.; Anderson, I.E.

    2009-07-24

    The devitrification behavior of nanocrystalline MRE{sub 2}(Fe,Co){sub 14}B+ZrC (MRE = Nd+Y+Dy) was studied using differential scanning calorimetry (DSC), synchrotron high temperature x-ray diffraction, and analytical transmission electron microscopy (TEM) techniques. Alloy ribbons were melt spun at 25 m/s to obtain an amorphous structure. Optimum hard magnetic properties (B{sub r} = 7.2 kG, H{sub c} = 12.7 kOe and (BH){sub max} = 10.8 MG Oe) were obtained in ribbons annealed at 750 C for 15 min. A reduced annealing temperature of 638 C and holding time from 0 to 11 min were chosen based on DSC analysis. Large changes in both microstructure and hard magnetic properties were found in a narrow window of annealing time, 4.5-6 min, resulting in a dramatic increase in energy product, remanence and coercivity: 0.96 MG Oe, 5.2 kG, 2.7 kOe to 5.7 MG Oe, 7.2 kG, 8.5 kOe for (BH){sub max}, B{sub r} and H{sub c}, respectively. Energy dispersive x-ray spectroscopy and energy filtered TEM analyses indicate that Zr- and C-rich particles ({approx} 5 nm) and thin grain boundary layers (1-2 nm thick) are formed surrounding 2-14-1 hard phase grains when the annealing time is over 6 min. Further annealing resulted in a more distinct hard phase surrounded by a nonmagnetic grain boundary phase {approx} 1 nm in thickness. The thin grain boundary layer phase starts to disappear with annealing time over 11 min. The partitioning behavior of various elements at different annealing conditions appears to be associated with significant changes in magnetic properties, leading to an improved optimum microstructure.

  4. Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces

    NASA Astrophysics Data System (ADS)

    Bytautas, Laimutis; Ruedenberg, Klaus

    2009-05-01

    The potential energy curve of the fluorine molecule in the ground electronic state Σ1g+ is determined and analyzed in the long-range region. The analysis is based on expressing the potential as the sum of the potential energy curve of the uncorrelated, but properly dissociating wave function and the correlation energy contribution. It is shown that, in the long-range region, the former becomes identical with the interaction between the quadrupoles of the fluorine atoms and the latter becomes the London dispersion interaction. The former is repulsive because of the coaxial quadrupole alignments in the Σ1g+ ground state and proportional to 1/R5. The latter is attractive and proportional to 1/R6. There moreover exists an additional repulsive force due to the loss of spin-orbit coupling upon the bond formation. As a result of these antagonistic interactions, the potential energy curve has a barrier at about 4 Å, with a value about +0.04 mhartree. The descent of the potential toward the minimum, when the atoms approach each other from infinity, begins therefore only at internuclear distances less than about twice the equilibrium distance and is then very steep.

  5. Trapping of oxygen vacancy at grain boundary and its correlation with local atomic configuration and resultant excess energy in barium titanate: A systematic computational analysis

    NASA Astrophysics Data System (ADS)

    Oyama, Takashi; Wada, Nobuyuki; Takagi, Hiroshi; Yoshiya, Masato

    2010-10-01

    Atomic structures of [001] symmetric tilt grain boundaries (GBs) and their influences on the trapping of oxygen vacancies at GBs in barium titanate (BaTiO3) were analyzed using static atomistic simulation techniques. It is found that the structures are determined to minimize the deficiency in the coordination numbers of Ti4+ ions and to suppress the structural distortion in the vicinity of the GBs. The excess energy of the GB is dependent on the number density of the coordination-deficient Ti4+ ions, indicating that the ionic bonds between Ti4+ and O2- ions are responsible for structural stabilization of GB. It is also found that the GB plays an important role in trapping oxygen vacancies, which acts as a resistance against the oxygen vacancy’s diffusion. The trapping originates from the presence of irregular O2- sites, where oxygen vacancies energetically prefer to reside, influenced by coordination environment. Based on the detailed analyses on origins of GB energy and the trapping in the vicinity of GB, new physical ground that correlates GB energy and capability of oxygen-vacancy trapping are provided, enabling us to predict how much vacancies can be trapped at GBs on the atomic level by micrometer-order measurement of GB energy. Electrical degradation of the BaTiO3 dielectrics used for multilayer ceramic capacitors can be prevented through controlling the characteristics of the GBs to promote oxygen-vacancy trapping at GBs in polycrystalline materials via modifying materials synthesis procedures.

  6. The energy-time uncertainty principle and the EPR paradox: Experiments involving correlated two-photon emission in parametric down-conversion

    NASA Technical Reports Server (NTRS)

    Chiao, Raymond Y.; Kwiat, Paul G.; Steinberg, Aephraim M.

    1992-01-01

    The energy-time uncertainty principle is on a different footing than the momentum position uncertainty principle: in contrast to position, time is a c-number parameter, and not an operator. As Aharonov and Bohm have pointed out, this leads to different interpretations of the two uncertainty principles. In particular, one must distinguish between an inner and an outer time in the definition of the spread in time, delta t. It is the inner time which enters the energy-time uncertainty principle. We have checked this by means of a correlated two-photon light source in which the individual energies of the two photons are broad in spectra, but in which their sum is sharp. In other words, the pair of photons is in an entangled state of energy. By passing one member of the photon pair through a filter with width delta E, it is observed that the other member's wave packet collapses upon coincidence detection to a duration delta t, such that delta E(delta t) is approximately equal to planks constant/2 pi, where this duration delta t is an inner time, in the sense of Aharonov and Bohm. We have measured delta t by means of a Michelson interferometer by monitoring the visibility of the fringes seen in coincidence detection. This is a nonlocal effect, in the sense that the two photons are far away from each other when the collapse occurs. We have excluded classical-wave explanations of this effect by means of triple coincidence measurements in conjunction with a beam splitter which follows the Michelson interferometer. Since Bell's inequalities are known to be violated, we believe that it is also incorrect to interpret this experimental outcome as if energy were a local hidden variable, i.e., as if each photon, viewed as a particle, possessed some definite but unknown energy before its detection.

  7. Pion and kaon correlations in high energy heavy-ion collisions. Annual report, April 1, 1995--March 31, 1996

    SciTech Connect

    Wolf, K.L.

    1996-12-31

    Data analysis is in progress for recent experiments performed by the NA44 collaboration with the first running of 160 A GeV {sup 208}Pb-induced reactions at the CERN SPS. Identified singles spectra were taken for pions, kaons, protons, deuterons, antiprotons and antideuterons. Two-pion interferometry measurements were made for semi-central-triggered {sup 208}Pb + Pb collisions. An upgraded multiple-particle spectrometer allows high statistics data sets of identified particles to be collected near mid-rapidity. A second series of experiments will be performed in the fall of 1995 with more emphasis on identical kaon interferometry and on the measurement of rare particle spectra and correlations. Modest instrumentation upgrades by TAMU are designed to increase the trigger function for better impact parameter selection and improved collection efficiency of valid events. An effort to achieve the highest degree of projectile-target stopping is outlined and it is argued that an excitation function on the SPS is needed to better understand reaction mechanisms. Analysis of experimental results is in the final stages at LBL in the EOS collaboration for two-ion interferometry in the 1.2 A GeV Au+Au reaction, taken with full event characterization.

  8. The Deep Correlation between Energy Metabolism and Reproduction: A View on the Effects of Nutrition for Women Fertility.

    PubMed

    Fontana, Roberta; Della Torre, Sara

    2016-02-01

    In female mammals, mechanisms have been developed, throughout evolution, to integrate environmental, nutritional and hormonal cues in order to guarantee reproduction in favorable energetic conditions and to inhibit it in case of food scarcity. This metabolic strategy could be an advantage in nutritionally poor environments, but nowadays is affecting women's health. The unlimited availability of nutrients, in association with reduced energy expenditure, leads to alterations in many metabolic pathways and to impairments in the finely tuned inter-relation between energy metabolism and reproduction, thereby affecting female fertility. Many energetic states could influence female reproductive health being under- and over-weight, obesity and strenuous physical activity are all conditions that alter the profiles of specific hormones, such as insulin and adipokines, thus impairing women fertility. Furthermore, specific classes of nutrients might affect female fertility by acting on particular signaling pathways. Dietary fatty acids, carbohydrates, proteins and food-associated components (such as endocrine disruptors) have per se physiological activities and their unbalanced intake, both in quantitative and qualitative terms, might impair metabolic homeostasis and fertility in premenopausal women. Even though we are far from identifying a "fertility diet", lifestyle and dietary interventions might represent a promising and invaluable strategy to manage infertility in premenopausal women. PMID:26875986

  9. The Deep Correlation between Energy Metabolism and Reproduction: A View on the Effects of Nutrition for Women Fertility

    PubMed Central

    Fontana, Roberta; Della Torre, Sara

    2016-01-01

    In female mammals, mechanisms have been developed, throughout evolution, to integrate environmental, nutritional and hormonal cues in order to guarantee reproduction in favorable energetic conditions and to inhibit it in case of food scarcity. This metabolic strategy could be an advantage in nutritionally poor environments, but nowadays is affecting women’s health. The unlimited availability of nutrients, in association with reduced energy expenditure, leads to alterations in many metabolic pathways and to impairments in the finely tuned inter-relation between energy metabolism and reproduction, thereby affecting female fertility. Many energetic states could influence female reproductive health being under- and over-weight, obesity and strenuous physical activity are all conditions that alter the profiles of specific hormones, such as insulin and adipokines, thus impairing women fertility. Furthermore, specific classes of nutrients might affect female fertility by acting on particular signaling pathways. Dietary fatty acids, carbohydrates, proteins and food-associated components (such as endocrine disruptors) have per se physiological activities and their unbalanced intake, both in quantitative and qualitative terms, might impair metabolic homeostasis and fertility in premenopausal women. Even though we are far from identifying a “fertility diet”, lifestyle and dietary interventions might represent a promising and invaluable strategy to manage infertility in premenopausal women. PMID:26875986

  10. Electronic energy level and intensity correlations in the spectra of the trivalent actinide aquo ions. III. Bk/sup 3 +/

    SciTech Connect

    Carnall, W.T.; Beitz, J.V.; Crosswhite, H.

    1984-03-15

    The solution absorption spectrum of Bk/sup 3 +/(aquo) was measured and the observed band structure interpreted in terms of a free-ion energy level model. The band intensities were successfully analyzed using the Judd--Ofelt theory for transitions within the f/sup tsN/ configuration. Parameters of the theory were then used to compute fluorescence branching ratios from most probable fluorescing states, and an experimental search was successful in yielding evidence for a transition from one excited state to the ground state in D/sub 2/O solvent. Absorption bands attributed to f ..-->.. d transitions were observed and an interpretation of the electronic structure is presented. Band intensities were compared to those observed for Tb/sup 3 +/(aquo).

  11. The use of photothermal radiometry in assessing leaf photosynthesis: II. Correlation of energy storage to Photosystem II fluorescence parameters.

    PubMed

    Driesenaar, A R; Schreiber, U; Malkin, S

    1994-04-01

    Following the first part of this work (Malkin et al. (1991) Photosynth Res 29: 87-96), where modulated photothermal radiometry (PTR) was used to measure energy storage (ES) in intact leaves as a function of P700 redox state, we report here on simultaneous ES and fluorescence measurements, which characterize the state of PS II. PTR monitors the conversion of modulated light into heat by measuring the modulated infra-red radiation emitted from the sample. The ratio [PTR+-PTR-]/PTR+, where PTR indicates the PTR signal and the subscripts +,- indicate the presence or absence of saturating background light, is used to quantitate ES. We searched carefully for the right conditions where the background light does not introduce a significant rise in the leaf temperature, which influences the PTR signal as such, otherwise the above ratio deviates from the true ES. Under such conditions, ES and the fluorescence parameters, F (momentary fluorescence level) Fm' (fluorescence of fully reduced PS II reaction centers) were measured during the induction phase of photosynthesis and in the steady state. ES and the parameter γ=(Fm'-F)/Fm', considered by Genty et al. ((1989) Biochim Biophys Acta 990: 87-92) to reflect the yield of PS II, had similar kinetics during the induction phase. Both reached a final maximum plateau after about 4-5 min. of illumination. In different experiments, where the measuring light intensities varied, γ was approximately linearly related to ES. This linear relationship was found in the same way also in steady-state measurements, where these parameters varied by using different background light intensities. Extrapolation to an ES value of zero indicates a finite non-zero value of γ. A possible explanation for this may be found in the existence an electron transport cycle around PS II which does not store energy in the range corresponding to the modulation frequency used (ca. 3.6 Hz). PMID:24311213

  12. Incomplete fusion studies in the 19F+159Tb system at low energies and its correlation with various systematics

    NASA Astrophysics Data System (ADS)

    Shuaib, Mohd.; Sharma, Vijay R.; Yadav, Abhishek; Singh, Pushpendra P.; Sharma, Manoj Kumar; Singh, Devendra P.; Kumar, R.; Singh, R. P.; Muralithar, S.; Singh, B. P.; Prasad, R.

    2016-07-01

    The excitation functions of reaction residues populated via the complete fusion and incomplete fusion process in the interaction of the 19F+159Tb system have been measured at energies ≈4 -6 MeV/nucleon, using off-line γ -ray spectroscopy. The analysis of data was done within the framework of statistical model code pace4 (a compound nucleus model). A significant fraction of incomplete fusion was observed in the production of reaction residues involving α particle(s) in the exit channels, even at energies as low as near the Coulomb barrier. The incomplete fusion strength function was deduced from the experimental excitation functions and the dependence of this strength function on various entrance channel parameters was studied. The present results show a strong dependence on the projectile α -Q value that agrees well with the existing data. To probe the dependence of incomplete fusion on entrance channel mass asymmetry, the present work was compared with the results obtained in the interaction of 12C, 16O, and 19F with nearby targets available in the literature. It was observed that the mass asymmetry linearly increases for each projectile separately and turns out to be a projectile-dependent mass-asymmetry systematics. The deduced incomplete fusion strength functions in the present work are also plotted as a function of ZPZT (Coulomb effect) and compared with the existing literature. A strong dependence of the Coulomb effect on the incomplete fusion fraction was observed. It was found that the fraction of incomplete fusion linearly increases with ZPZT and was found to be more for larger ZPZT values indicating significantly important linear systematics.

  13. Long-range two-particle correlations of strange hadrons with charged particles in pPb and PbPb collisions at LHC energies

    NASA Astrophysics Data System (ADS)

    Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.; Adam, W.; Bergauer, T.; Dragicevic, M.; Erö, J.; Fabjan, C.; Friedl, M.; Frühwirth, R.; Ghete, V. M.; Hartl, C.; Hörmann, N.; Hrubec, J.; Jeitler, M.; Kiesenhofer, W.; Knünz, V.; Krammer, M.; Krätschmer, I.; Liko, D.; Mikulec, I.; Rabady, D.; Rahbaran, B.; Rohringer, H.; Schöfbeck, R.; Strauss, J.; Taurok, A.; Treberer-Treberspurg, W.; Waltenberger, W.; Wulz, C.-E.; Mossolov, V.; Shumeiko, N.; Suarez Gonzalez, J.; Alderweireldt, S.; Bansal, M.; Bansal, S.; Cornelis, T.; De Wolf, E. A.; Janssen, X.; Knutsson, A.; Luyckx, S.; Ochesanu, S.; Rougny, R.; Van De Klundert, M.; Van Haevermaet, H.; Van Mechelen, P.; Van Remortel, N.; Van Spilbeeck, A.; Blekman, F.; Blyweert, S.; D'Hondt, J.; Daci, N.; Heracleous, N.; Keaveney, J.; Lowette, S.; Maes, M.; Olbrechts, A.; Python, Q.; Strom, D.; Tavernier, S.; Van Doninck, W.; Van Mulders, P.; Van Onsem, G. P.; Villella, I.; Caillol, C.; Clerbaux, B.; De Lentdecker, G.; Dobur, D.; Favart, L.; Gay, A. P. R.; Grebenyuk, A.; Léonard, A.; Mohammadi, A.; Perniè, L.; Reis, T.; Seva, T.; Thomas, L.; Vander Velde, C.; Vanlaer, P.; Wang, J.; Zenoni, F.; Adler, V.; Beernaert, K.; Benucci, L.; Cimmino, A.; Costantini, S.; Crucy, S.; Dildick, S.; Fagot, A.; Garcia, G.; Mccartin, J.; Ocampo Rios, A. A.; Ryckbosch, D.; Salva Diblen, S.; Sigamani, M.; Strobbe, N.; Thyssen, F.; Tytgat, M.; Yazgan, E.; Zaganidis, N.; Basegmez, S.; Beluffi, C.; Bruno, G.; Castello, R.; Caudron, A.; Ceard, L.; Da Silveira, G. G.; Delaere, C.; du Pree, T.; Favart, D.; Forthomme, L.; Giammanco, A.; Hollar, J.; Jafari, A.; Jez, P.; Komm, M.; Lemaitre, V.; Nuttens, C.; Pagano, D.; Perrini, L.; Pin, A.; Piotrzkowski, K.; Popov, A.; Quertenmont, L.; Selvaggi, M.; Vidal Marono, M.; Vizan Garcia, J. M.; Beliy, N.; Caebergs, T.; Daubie, E.; Hammad, G. H.; Aldá Júnior, W. L.; Alves, G. A.; Brito, L.; Correa Martins Junior, M.; Dos Reis Martins, T.; Mora Herrera, C.; Pol, M. E.; Carvalho, W.; Chinellato, J.; Custódio, A.; Da Costa, E. M.; De Jesus Damiao, D.; De Oliveira Martins, C.; Fonseca De Souza, S.; Malbouisson, H.; Matos Figueiredo, D.; Mundim, L.; Nogima, H.; Prado Da Silva, W. L.; Santaolalla, J.; Santoro, A.; Sznajder, A.; Tonelli Manganote, E. J.; Vilela Pereira, A.; Bernardes, C. A.; Dogra, S.; Fernandez Perez Tomei, T. R.; Gregores, E. M.; Mercadante, P. G.; Novaes, S. F.; Padula, Sandra S.; Aleksandrov, A.; Genchev, V.; Iaydjiev, P.; Marinov, A.; Piperov, S.; Rodozov, M.; Stoykova, S.; Sultanov, G.; Tcholakov, V.; Vutova, M.; Dimitrov, A.; Glushkov, I.; Hadjiiska, R.; Kozhuharov, V.; Litov, L.; Pavlov, B.; Petkov, P.; Bian, J. G.; Chen, G. M.; Chen, H. S.; Chen, M.; Du, R.; Jiang, C. H.; Plestina, R.; Tao, J.; Wang, Z.; Asawatangtrakuldee, C.; Ban, Y.; Liu, S.; Mao, Y.; Qian, S. J.; Wang, D.; Zhang, L.; Zou, W.; Avila, C.; Chaparro Sierra, L. F.; Florez, C.; Gomez, J. P.; Gomez Moreno, B.; Sanabria, J. C.; Godinovic, N.; Lelas, D.; Polic, D.; Puljak, I.; Antunovic, Z.; Kovac, M.; Brigljevic, V.; Kadija, K.; Luetic, J.; Mekterovic, D.; Sudic, L.; Attikis, A.; Mavromanolakis, G.; Mousa, J.; Nicolaou, C.; Ptochos, F.; Razis, P. A.; Bodlak, M.; Finger, M.; Finger, M.; Assran, Y.; Ellithi Kamel, A.; Mahmoud, M. A.; Radi, A.; Kadastik, M.; Murumaa, M.; Raidal, M.; Tiko, A.; Eerola, P.; Fedi, G.; Voutilainen, M.; Härkönen, J.; Karimäki, V.; Kinnunen, R.; Kortelainen, M. J.; Lampén, T.; Lassila-Perini, K.; Lehti, S.; Lindén, T.; Luukka, P.; Mäenpää, T.; Peltola, T.; Tuominen, E.; Tuominiemi, J.; Tuovinen, E.; Wendland, L.; Talvitie, J.; Tuuva, T.; Besancon, M.; Couderc, F.; Dejardin, M.; Denegri, D.; Fabbro, B.; Faure, J. L.; Favaro, C.; Ferri, F.; Ganjour, S.; Givernaud, A.; Gras, P.; Hamel de Monchenault, G.; Jarry, P.; Locci, E.; Malcles, J.; Rander, J.; Rosowsky, A.; Titov, M.; Baffioni, S.; Beaudette, F.; Busson, P.; Charlot, C.; Dahms, T.; Dalchenko, M.; Dobrzynski, L.; Filipovic, N.; Florent, A.; Granier de Cassagnac, R.; Mastrolorenzo, L.; Miné, P.; Mironov, C.; Naranjo, I. N.; Nguyen, M.; Ochando, C.; Paganini, P.; Regnard, S.; Salerno, R.; Sauvan, J. B.; Sirois, Y.; Veelken, C.; Yilmaz, Y.; Zabi, A.; Agram, J.-L.; Andrea, J.; Aubin, A.; Bloch, D.; Brom, J.-M.; Chabert, E. C.; Collard, C.; Conte, E.; Fontaine, J.-C.; Gelé, D.; Goerlach, U.; Goetzmann, C.; Le Bihan, A.-C.; Van Hove, P.; Gadrat, S.; Beauceron, S.; Beaupere, N.; Boudoul, G.; Bouvier, E.; Brochet, S.; Carrillo Montoya, C. A.; Chasserat, J.; Chierici, R.; Contardo, D.; Depasse, P.; El Mamouni, H.; Fan, J.; Fay, J.; Gascon, S.; Gouzevitch, M.; Ille, B.; Kurca, T.; Lethuillier, M.; Mirabito, L.; Perries, S.; Ruiz Alvarez, J. D.; Sabes, D.; Sgandurra, L.; Sordini, V.; Vander Donckt, M.; Verdier, P.; Viret, S.; Xiao, H.; Tsamalaidze, Z.; Autermann, C.; Beranek, S.; Bontenackels, M.; Edelhoff, M.; Feld, L.; Hindrichs, O.; Klein, K.; Ostapchuk, A.; Perieanu, A.; Raupach, F.; Sammet, J.; Schael, S.; Weber, H.; Wittmer, B.; Zhukov, V.; Ata, M.; Brodski, M.; Dietz-Laursonn, E.; Duchardt, D.; Erdmann, M.; Fischer, R.; Güth, A.; Hebbeker, T.; Heidemann, C.; Hoepfner, K.; Klingebiel, D.; Knutzen, S.; Kreuzer, P.; Merschmeyer, M.; Meyer, A.; Millet, P.; Olschewski, M.; Padeken, K.; Papacz, P.; Reithler, H.; Schmitz, S. A.; Sonnenschein, L.; Teyssier, D.; Thüer, S.; Weber, M.; Cherepanov, V.; Erdogan, Y.; Flügge, G.; Geenen, H.; Geisler, M.; Haj Ahmad, W.; Heister, A.; Hoehle, F.; Kargoll, B.; Kress, T.; Kuessel, Y.; Künsken, A.; Lingemann, J.; Nowack, A.; Nugent, I. M.; Perchalla, L.; Pooth, O.; Stahl, A.; Asin, I.; Bartosik, N.; Behr, J.; Behrenhoff, W.; Behrens, U.; Bell, A. J.; Bergholz, M.; Bethani, A.; Borras, K.; Burgmeier, A.; Cakir, A.; Calligaris, L.; Campbell, A.; Choudhury, S.; Costanza, F.; Diez Pardos, C.; Dooling, S.; Dorland, T.; Eckerlin, G.; Eckstein, D.; Eichhorn, T.; Flucke, G.; Garay Garcia, J.; Geiser, A.; Gunnellini, P.; Hauk, J.; Hempel, M.; Horton, D.; Jung, H.; Kalogeropoulos, A.; Kasemann, M.; Katsas, P.; Kieseler, J.; Kleinwort, C.; Krücker, D.; Lange, W.; Leonard, J.; Lipka, K.; Lobanov, A.; Lohmann, W.; Lutz, B.; Mankel, R.; Marfin, I.; Melzer-Pellmann, I.-A.; Meyer, A. B.; Mittag, G.; Mnich, J.; Mussgiller, A.; Naumann-Emme, S.; Nayak, A.; Novgorodova, O.; Ntomari, E.; Perrey, H.; Pitzl, D.; Placakyte, R.; Raspereza, A.; Ribeiro Cipriano, P. M.; Roland, B.; Ron, E.; Sahin, M. Ö.; Salfeld-Nebgen, J.; Saxena, P.; Schmidt, R.; Schoerner-Sadenius, T.; Schröder, M.; Seitz, C.; Spannagel, S.; Vargas Trevino, A. D. R.; Walsh, R.; Wissing, C.; Aldaya Martin, M.; Blobel, V.; Centis Vignali, M.; Draeger, A. R.; Erfle, J.; Garutti, E.; Goebel, K.; Görner, M.; Haller, J.; Hoffmann, M.; Höing, R. S.; Kirschenmann, H.; Klanner, R.; Kogler, R.; Lange, J.; Lapsien, T.; Lenz, T.; Marchesini, I.; Ott, J.; Peiffer, T.; Pietsch, N.; Poehlsen, J.; Poehlsen, T.; Rathjens, D.; Sander, C.; Schettler, H.; Schleper, P.; Schlieckau, E.; Schmidt, A.; Seidel, M.; Sola, V.; Stadie, H.; Steinbrück, G.; Troendle, D.; Usai, E.; Vanelderen, L.; Vanhoefer, A.; Barth, C.; Baus, C.; Berger, J.; Böser, C.; Butz, E.; Chwalek, T.; De Boer, W.; Descroix, A.; Dierlamm, A.; Feindt, M.; Frensch, F.; Giffels, M.; Hartmann, F.; Hauth, T.; Husemann, U.; Katkov, I.; Kornmayer, A.; Kuznetsova, E.; Lobelle Pardo, P.; Mozer, M. U.; Müller, Th.; Nürnberg, A.; Quast, G.; Rabbertz, K.; Ratnikov, F.; Röcker, S.; Simonis, H. J.; Stober, F. M.; Ulrich, R.; Wagner-Kuhr, J.; Wayand, S.; Weiler, T.; Wolf, R.; Anagnostou, G.; Daskalakis, G.; Geralis, T.; Giakoumopoulou, V. A.; Kyriakis, A.; Loukas, D.; Markou, A.; Markou, C.; Psallidas, A.; Topsis-Giotis, I.; Kesisoglou, S.; Panagiotou, A.; Saoulidou, N.; Stiliaris, E.; Aslanoglou, X.; Evangelou, I.; Flouris, G.; Foudas, C.; Kokkas, P.; Manthos, N.; Papadopoulos, I.; Paradas, E.; Bencze, G.; Hajdu, C.; Hidas, P.; Horvath, D.; Sikler, F.; Veszpremi, V.; Vesztergombi, G.; Zsigmond, A. J.; Beni, N.; Czellar, S.; Karancsi, J.; Molnar, J.; Palinkas, J.; Szillasi, Z.; Raics, P.; Trocsanyi, Z. L.; Ujvari, B.; Swain, S. K.; Beri, S. B.; Bhatnagar, V.; Gupta, R.; Bhawandeep, U.; Kalsi, A. K.; Kaur, M.; Kumar, R.; Mittal, M.; Nishu, N.; Singh, J. B.; Kumar, Ashok; Kumar, Arun; Ahuja, S.; Bhardwaj, A.; Choudhary, B. C.; Kumar, A.; Malhotra, S.; Naimuddin, M.; Ranjan, K.; Sharma, V.; Banerjee, S.; Bhattacharya, S.; Chatterjee, K.; Dutta, S.; Gomber, B.; Jain, Sa.; Jain, Sh.; Khurana, R.; Modak, A.; Mukherjee, S.; Roy, D.; Sarkar, S.; Sharan, M.; Abdulsalam, A.; Dutta, D.; Kailas, S.; Kumar, V.; Mohanty, A. K.; Pant, L. M.; Shukla, P.; Topkar, A.; Aziz, T.; Banerjee, S.; Bhowmik, S.; Chatterjee, R. M.; Dewanjee, R. K.; Dugad, S.; Ganguly, S.; Ghosh, S.; Guchait, M.; Gurtu, A.; Kole, G.; Kumar, S.; Maity, M.; Majumder, G.; Mazumdar, K.; Mohanty, G. B.; Parida, B.; Sudhakar, K.; Wickramage, N.; Bakhshiansohi, H.; Behnamian, H.; Etesami, S. M.; Fahim, A.; Goldouzian, R.; Khakzad, M.; Mohammadi Najafabadi, M.; Naseri, M.; Paktinat Mehdiabadi, S.; Rezaei Hosseinabadi, F.; Safarzadeh, B.; Zeinali, M.; Felcini, M.; Grunewald, M.; Abbrescia, M.; Barbone, L.; Calabria, C.; Chhibra, S. S.; Colaleo, A.; Creanza, D.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Selvaggi, G.; Silvestris, L.; Singh, G.; Venditti, R.; Zito, G.; Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fabbri, F.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Primavera, F.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.; Albergo, S.; Cappello, G.; Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.; Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gallo, E.; Gonzi, S.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Benussi, L.; Bianco, S.; Fabbri, F.; Piccolo, D.; Ferretti, R.; Ferro, F.; Lo Vetere, M.; Robutti, E.; Tosi, S.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Lucchini, M. T.; Malvezzi, S.; Manzoni, R. A.; Martelli, A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; Tabarelli de Fatis, T.; Buontempo, S.; Cavallo, N.; Di Guida, S.; Fabozzi, F.; Iorio, A. O. M.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Azzi, P.; Bacchetta, N.; Bellato, M.; Biasotto, M.; Branca, A.; Carlin, R.; Checchia, P.; Dall'Osso, M.; Dorigo, T.; Fanzago, F.; Galanti, M.; Gasparini, F.; Gasparini, U.; Giubilato, P.; Gozzelino, A.; Kanishchev, K.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Zotto, P.; Zucchetta, A.; Gabusi, M.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vitulo, P.; Biasini, M.; Bilei, G. M.; Ciangottini, D.; Fanò, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Romeo, F.; Saha, A.; Santocchia, A.; Spiezia, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Broccolo, G.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fiori, F.; Foà, L.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Moon, C. S.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Serban, A. T.; Spagnolo, P.; Squillacioti, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.; Vernieri, C.; Barone, L.; Cavallari, F.; D'imperio, G.; Del Re, D.; Diemoz, M.; Grassi, M.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Micheli, F.; Nourbakhsh, S.; Organtini, G.; Paramatti, R.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Soffi, L.; Traczyk, P.; Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bellan, R.; Biino, C.; Cartiglia, N.; Casasso, S.; Costa, M.; Degano, A.; Demaria, N.; Finco, L.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Musich, M.; Obertino, M. M.; Ortona, G.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Pinna Angioni, G. L.; Potenza, A.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Tamponi, U.; Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Marone, M.; Schizzi, A.; Umer, T.; Zanetti, A.; Chang, S.; Kropivnitskaya, A.; Nam, S. K.; Kim, D. H.; Kim, G. N.; Kim, M. S.; Kong, D. J.; Lee, S.; Oh, Y. D.; Park, H.; Sakharov, A.; Son, D. C.; Kim, T. J.; Kim, J. Y.; Song, S.; Choi, S.; Gyun, D.; Hong, B.; Jo, M.; Kim, H.; Kim, Y.; Lee, B.; Lee, K. S.; Park, S. K.; Roh, Y.; Choi, M.; Kim, J. H.; Park, I. C.; Ryu, G.; Ryu, M. S.; Choi, Y.; Choi, Y. K.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Seo, H.; Yu, I.; Juodagalvis, A.; Komaragiri, J. R.; Md Ali, M. A. B.; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-de La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Sanchez-Hernandez, A.; Carrillo Moreno, S.; Vazquez Valencia, F.; Pedraza, I.; Salazar Ibarguen, H. A.; Casimiro Linares, E.; Morelos Pineda, A.; Krofcheck, D.; Butler, P. H.; Reucroft, S.; Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khalid, S.; Khan, W. A.; Khurshid, T.; Shah, M. A.; Shoaib, M.; Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Górski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.; Brona, G.; Bunkowski, K.; Cwiok, M.; Dominik, W.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Wolszczak, W.; Bargassa, P.; Beirão Da Cruz E Silva, C.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Lloret Iglesias, L.; Nguyen, F.; Rodrigues Antunes, J.; Seixas, J.; Varela, J.; Vischia, P.; Afanasiev, S.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Konoplyanikov, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Skatchkov, N.; Smirnov, V.; Zarubin, A.; Golovtsov, V.; Ivanov, Y.; Kim, V.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.; Vorobyev, An.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Safronov, G.; Semenov, S.; Spiridonov, A.; Stolin, V.; Vlasov, E.; Zhokin, A.; Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.; Vinogradov, A.; Belyaev, A.; Boos, E.; Ershov, A.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Korotkikh, V.; Lokhtin, I.; Obraztsov, S.; Petrushanko, S.; Savrin, V.; Snigirev, A.; Vardanyan, I.; Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.; Adzic, P.; Ekmedzic, M.; Milosevic, J.; Rekovic, V.; Alcaraz Maestre, J.; Battilana, C.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Domínguez Vázquez, D.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernández Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Pérez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.; Albajar, C.; de Trocóniz, J. F.; Missiroli, M.; Moran, D.; Brun, H.; Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Brochero Cifuentes, J. A.; Cabrillo, I. J.; Calderon, A.; Duarte Campderros, J.; Fernandez, M.; Gomez, G.; Graziano, A.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodríguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Vila, I.; Vilar Cortabitarte, R.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Benaglia, A.; Bendavid, J.; Benhabib, L.; Benitez, J. F.; Bernet, C.; Bianchi, G.; Bloch, P.; Bocci, A.; Bonato, A.; Bondu, O.; Botta, C.; Breuker, H.; Camporesi, T.; Cerminara, G.; Colafranceschi, S.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; David, A.; De Guio, F.; De Roeck, A.; De Visscher, S.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dupont-Sagorin, N.; Elliott-Peisert, A.; Eugster, J.; Franzoni, G.; Funk, W.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Hansen, M.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lourenço, C.; Magini, N.; Malgeri, L.; Mannelli, M.; Marrouche, J.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Musella, P.; Orsini, L.; Pape, L.; Perez, E.; Perrozzi, L.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Pimiä, M.; Piparo, D.; Plagge, M.; Racz, A.; Rolandi, G.; Rovere, M.; Sakulin, H.; Schäfer, C.; Schwick, C.; Sharma, A.; Siegrist, P.; Silva, P.; Simon, M.; Sphicas, P.; Spiga, D.; Steggemann, J.; Stieger, B.; Stoye, M.; Takahashi, Y.; Treille, D.; Tsirou, A.; Veres, G. I.; Vlimant, J. R.; Wardle, N.; Wöhri, H. K.; Wollny, H.; Zeuner, W. D.; Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Renker, D.; Rohe, T.; Bachmair, F.; Bäni, L.; Bianchini, L.; Buchmann, M. A.; Casal, B.; Chanon, N.; Dissertori, G.; Dittmar, M.; Donegà, M.; Dünser, M.; Eller, P.; Grab, C.; Hits, D.; Hoss, J.; Lustermann, W.; Mangano, B.; Marini, A. C.; Martinez Ruiz del Arbol, P.; Masciovecchio, M.; Meister, D.; Mohr, N.; Nägeli, C.; Nessi-Tedaldi, F.; Pandolfi, F.; Pauss, F.; Peruzzi, M.; Quittnat, M.; Rebane, L.; Rossini, M.; Starodumov, A.; Takahashi, M.; Theofilatos, K.; Wallny, R.; Weber, H. A.; Amsler, C.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Millan Mejias, B.; Ngadiuba, J.; Robmann, P.; Ronga, F. J.; Taroni, S.; Verzetti, M.; Yang, Y.; Cardaci, M.; Chen, K. H.; Ferro, C.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Volpe, R.; Yu, S. S.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Grundler, U.; Hou, W.-S.; Kao, K. Y.; Lei, Y. J.; Liu, Y. F.; Lu, R.-S.; Majumder, D.; Petrakou, E.; Tzeng, Y. M.; Wilken, R.; Asavapibhop, B.; Srimanobhas, N.; Suwonjandee, N.; Adiguzel, A.; Bakirci, M. N.; Cerci, S.; Dozen, C.; Dumanoglu, I.; Eskut, E.; Girgis, S.; Gokbulut, G.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Kayis Topaksu, A.; Onengut, G.; Ozdemir, K.; Ozturk, S.; Polatoz, A.; Sunar Cerci, D.; Tali, B.; Topakli, H.; Vergili, M.; Akin, I. V.; Bilin, B.; Bilmis, S.; Gamsizkan, H.; Karapinar, G.; Ocalan, K.; Sekmen, S.; Surat, U. E.; Yalvac, M.; Zeyrek, M.; Gülmez, E.; Isildak, B.; Kaya, M.; Kaya, O.; Cankocak, K.; Vardarlı, F. I.; Levchuk, L.; Sorokin, P.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Frazier, R.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Senkin, S.; Smith, V. J.; Williams, T.; Belyaev, A.; Brew, C.; Brown, R. M.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Womersley, W. J.; Worm, S. D.; Baber, M.; Bainbridge, R.; Buchmuller, O.; Burton, D.; Colling, D.; Cripps, N.; Cutajar, M.; Dauncey, P.; Davies, G.; Della Negra, M.; Dunne, P.; Ferguson, W.; Fulcher, J.; Futyan, D.; Gilbert, A.; Hall, G.; Iles, G.; Jarvis, M.; Karapostoli, G.; Kenzie, M.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A.-M.; Malik, S.; Mathias, B.; Nash, J.; Nikitenko, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Raymond, D. M.; Rogerson, S.; Rose, A.; Seez, C.; Sharp, P.; Tapper, A.; Vazquez Acosta, M.; Virdee, T.; Zenz, S. C.; Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Martin, W.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.; Dittmann, J.; Hatakeyama, K.; Kasmi, A.; Liu, H.; Scarborough, T.; Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.; Avetisyan, A.; Bose, T.; Fantasia, C.; Lawson, P.; Richardson, C.; Rohlf, J.; St. John, J.; Sulak, L.; Alimena, J.; Berry, E.; Bhattacharya, S.; Christopher, G.; Cutts, D.; Demiragli, Z.; Dhingra, N.; Ferapontov, A.; Garabedian, A.; Heintz, U.; Kukartsev, G.; Laird, E.; Landsberg, G.; Luk, M.; Narain, M.; Segala, M.; Sinthuprasith, T.; Speer, T.; Swanson, J.; Breedon, R.; Breto, G.; Calderon De La Barca Sanchez, M.; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Gardner, M.; Ko, W.; Lander, R.; Miceli, T.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Searle, M.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.; Cousins, R.; Everaerts, P.; Farrell, C.; Hauser, J.; Ignatenko, M.; Rakness, G.; Takasugi, E.; Valuev, V.; Weber, M.; Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Ivova Rikova, M.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Luthra, A.; Malberti, M.; Nguyen, H.; Olmedo Negrete, M.; Shrinivas, A.; Sumowidagdo, S.; Wimpenny, S.; Andrews, W.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Evans, D.; Holzner, A.; Kelley, R.; Klein, D.; Lebourgeois, M.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Palmer, C.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Sudano, E.; Tadel, M.; Tu, Y.; Vartak, A.; Welke, C.; Würthwein, F.; Yagil, A.; Barge, D.; Bradmiller-Feld, J.; Campagnari, C.; Danielson, T.; Dishaw, A.; Flowers, K.; Franco Sevilla, M.; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Incandela, J.; Justus, C.; Mccoll, N.; Richman, J.; Stuart, D.; To, W.; West, C.; Yoo, J.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Rogan, C.; Spiropulu, M.; Timciuc, V.; Wilkinson, R.; Xie, S.; Zhu, R. Y.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Iiyama, Y.; Paulini, M.; Russ, J.; Vogel, H.; Vorobiev, I.; Cumalat, J. P.; Ford, W. T.; Gaz, A.; Luiggi Lopez, E.; Nauenberg, U.; Smith, J. G.; Stenson, K.; Ulmer, K. A.; Wagner, S. R.; Alexander, J.; Chatterjee, A.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Nicolas Kaufman, G.; Patterson, J. R.; Ryd, A.; Salvati, E.; Skinnari, L.; Sun, W.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Winstrom, L.; Wittich, P.; Winn, D.; Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gao, Y.; Gottschalk, E.; Gray, L.; Green, D.; Grünendahl, S.; Gutsche, O.; Hanlon, J.; Hare, D.; Harris, R. M.; Hirschauer, J.; Hooberman, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Kaadze, K.; Klima, B.; Kreis, B.; Kwan, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Martinez Outschoorn, V. I.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mishra, K.; Mrenna, S.; Musienko, Y.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Prokofyev, O.; Sexton-Kennedy, E.; Sharma, S.; Soha, A.; Spalding, W. J.; Spiegel, L.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vidal, R.; Whitbeck, A.; Whitmore, J.; Yang, F.; Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Carver, M.; Cheng, T.; Curry, D.; Das, S.; De Gruttola, M.; Di Giovanni, G. P.; Field, R. D.; Fisher, M.; Furic, I. K.; Hugon, J.; Konigsberg, J.; Korytov, A.; Kypreos, T.; Low, J. F.; Matchev, K.; Milenovic, P.; Mitselmakher, G.; Muniz, L.; Rinkevicius, A.; Shchutska, L.; Snowball, M.; Sperka, D.; Yelton, J.; Zakaria, M.; Hewamanage, S.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.; Adams, T.; Askew, A.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Prosper, H.; Veeraraghavan, V.; Weinberg, M.; Baarmand, M. M.; Hohlmann, M.; Kalakhety, H.; Yumiceva, F.; Adams, M. R.; Apanasevich, L.; Bazterra, V. E.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Khalatyan, S.; Kurt, P.; Moon, D. H.; O'Brien, C.; Silkworth, C.; Turner, P.; Varelas, N.; Albayrak, E. A.; Bilki, B.; Clarida, W.; Dilsiz, K.; Duru, F.; Haytmyradov, M.; Merlo, J.-P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Rahmat, R.; Sen, S.; Tan, P.; Tiras, E.; Wetzel, J.; Yetkin, T.; Yi, K.; Barnett, B. A.; Blumenfeld, B.; Bolognesi, S.; Fehling, D.; Gritsan, A. V.; Maksimovic, P.; Martin, C.; Swartz, M.; Baringer, P.; Bean, A.; Benelli, G.; Bruner, C.; Kenny, R. P., III; Malek, M.; Murray, M.; Noonan, D.; Sanders, S.; Sekaric, J.; Stringer, R.; Wang, Q.; Wood, J. S.; Barfuss, A. F.; Chakaberia, I.; Ivanov, A.; Khalil, S.; Makouski, M.; Maravin, Y.; Saini, L. K.; Shrestha, S.; Skhirtladze, N.; Svintradze, I.; Gronberg, J.; Lange, D.; Rebassoo, F.; Wright, D.; Baden, A.; Belloni, A.; Calvert, B.; Eno, S. C.; Gomez, J. A.; Hadley, N. J.; Kellogg, R. G.; Kolberg, T.; Lu, Y.; Marionneau, M.; Mignerey, A. C.; Pedro, K.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.; Apyan, A.; Barbieri, R.; Bauer, G.; Busza, W.; Cali, I. A.; Chan, M.; Di Matteo, L.; Dutta, V.; Gomez Ceballos, G.; Goncharov, M.; Gulhan, D.; Klute, M.; Lai, Y. S.; Lee, Y.-J.; Levin, A.; Luckey, P. D.; Ma, T.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Stephans, G. S. F.; Stöckli, F.; Sumorok, K.; Velicanu, D.; Veverka, J.; Wyslouch, B.; Yang, M.; Zanetti, M.; Zhukova, V.; Dahmes, B.; Gude, A.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Mans, J.; Pastika, N.; Rusack, R.; Singovsky, A.; Tambe, N.; Turkewitz, J.; Acosta, J. G.; Oliveros, S.; Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Gonzalez Suarez, R.; Keller, J.; Knowlton, D.; Kravchenko, I.; Lazo-Flores, J.; Malik, S.; Meier, F.; Snow, G. R.; Zvada, M.; Dolen, J.; Godshalk, A.; Iashvili, I.; Kharchilava, A.; Kumar, A.; Rappoccio, S.; Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Haley, J.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; Trocino, D.; Wang, R.-J.; Wood, D.; Zhang, J.; Hahn, K. A.; Kubik, A.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Sung, K.; Velasco, M.; Won, S.; Brinkerhoff, A.; Chan, K. M.; Drozdetskiy, A.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Luo, W.; Lynch, S.; Marinelli, N.; Pearson, T.; Planer, M.; Ruchti, R.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.; Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Hill, C.; Hughes, R.; Kotov, K.; Ling, T. Y.; Puigh, D.; Rodenburg, M.; Smith, G.; Winer, B. L.; Wolfe, H.; Wulsin, H. W.; Driga, O.; Elmer, P.; Hebda, P.; Hunt, A.; Koay, S. A.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Piroué, P.; Quan, X.; Saka, H.; Stickland, D.; Tully, C.; Werner, J. S.; Zuranski, A.; Brownson, E.; Mendez, H.; Ramirez Vargas, J. E.; Barnes, V. E.; Benedetti, D.; Bortoletto, D.; De Mattia, M.; Gutay, L.; Hu, Z.; Jha, M. K.; Jones, M.; Jung, K.; Kress, M.; Leonardo, N.; Lopes Pegna, D.; Maroussov, V.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Shipsey, I.; Silvers, D.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.; Yoo, H. D.; Zablocki, J.; Zheng, Y.; Parashar, N.; Stupak, J.; Adair, A.; Akgun, B.; Ecklund, K. M.; Geurts, F. J. M.; Li, W.; Michlin, B.; Padley, B. P.; Redjimi, R.; Roberts, J.; Zabel, J.; Betchart, B.; Bodek, A.; Covarelli, R.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Garcia-Bellido, A.; Goldenzweig, P.; Han, J.; Harel, A.; Khukhunaishvili, A.; Petrillo, G.; Vishnevskiy, D.; Ciesielski, R.; Demortier, L.; Goulianos, K.; Lungu, G.; Mesropian, C.; Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Kaplan, S.; Lath, A.; Panwalkar, S.; Park, M.; Patel, R.; Salur, S.; Schnetzer, S.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.; Rose, K.; Spanier, S.; York, A.; Bouhali, O.; Castaneda Hernandez, A.; Eusebi, R.; Flanagan, W.; Gilmore, J.; Kamon, T.; Khotilovich, V.; Krutelyov, V.; Montalvo, R.; Osipenkov, I.; Pakhotin, Y.; Perloff, A.; Roe, J.; Rose, A.; Safonov, A.; Sakuma, T.; Suarez, I.; Tatarinov, A.; Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kovitanggoon, K.; Kunori, S.; Lee, S. W.; Libeiro, T.; Volobouev, I.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Johns, W.; Maguire, C.; Mao, Y.; Melo, A.; Sharma, M.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Arenton, M. W.; Boutle, S.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Lin, C.; Neu, C.; Wood, J.; Clarke, C.; Harr, R.; Karchin, P. E.; Kottachchi Kankanamge Don, C.; Lamichhane, P.; Sturdy, J.; Belknap, D. A.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Dodd, L.; Duric, S.; Friis, E.; Hall-Wilton, R.; Herndon, M.; Hervé, A.; Klabbers, P.; Lanaro, A.; Lazaridis, C.; Levine, A.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ross, I.; Sarangi, T.; Savin, A.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Vuosalo, C.; Woods, N.

    2015-03-01

    Measurements of two-particle angular correlations between an identified strange hadron (KS0 or Λ /Λbar) and a charged particle, emitted in pPb collisions, are presented over a wide range in pseudorapidity and full azimuth. The data, corresponding to an integrated luminosity of approximately 35 nb-1, were collected at a nucleon-nucleon center-of-mass energy (√{sNN}) of 5.02 TeV with the CMS detector at the LHC. The results are compared to semi-peripheral PbPb collision data at √{sNN} = 2.76 TeV, covering similar charged-particle multiplicities in the events. The observed azimuthal correlations at large relative pseudorapidity are used to extract the second-order (v2) and third-order (v3) anisotropy harmonics of KS0 and Λ /Λbar particles. These quantities are studied as a function of the charged-particle multiplicity in the event and the transverse momentum of the particles. For high-multiplicity pPb events, a clear particle species dependence of v2 and v3 is observed. For pT < 2 GeV, the v2 and v3 values of KS0 particles are larger than those of Λ /Λbar particles at the same pT. This splitting effect between two particle species is found to be stronger in pPb than in PbPb collisions in the same multiplicity range. When divided by the number of constituent quarks and compared at the same transverse kinetic energy per quark, both v2 and v3 for KS0 particles are observed to be consistent with those for Λ /Λbar particles at the 10% level in pPb collisions. This consistency extends over a wide range of particle transverse kinetic energy and event multiplicities.

  14. Integrated Sachs-Wolfe effect from the cross correlation of WMAP 3 year and the NRAO VLA sky survey data: New results and constraints on dark energy

    SciTech Connect

    Pietrobon, Davide; Balbi, Amedeo; Marinucci, Domenico

    2006-08-15

    We cross correlate the new 3 year Wilkinson Microwave Anistropy Probe (WMAP) cosmic microwave background data with the NRAO VLA Sky Survey radio galaxy data and find further evidence of late integrated Sachs-Wolfe (ISW) effect taking place at late times in cosmic history. Our detection makes use of a novel statistical method (P. Baldi, G. Kerkyacharian, D. Marinucci, and D. Picard, math.ST/0606154 and P. Baldi, G. Kerkyacharian, D. Marinucci, D. Picard, math.ST/0606599) based on a new construction of spherical wavelets, called needlets. The null hypothesis (no ISW) is excluded at more than 99.7% confidence. When we compare the measured cross correlation with the theoretical predictions of standard, flat cosmological models with a generalized dark energy component parameterized by its density, {omega}{sub DE}, equation of state w and speed of sound c{sub s}{sup 2}, we find 0.3{<=}{omega}{sub DE}{<=}0.8 at 95% C.L., independently of c{sub s}{sup 2} and w. If dark energy is assumed to be a cosmological constant (w=-1), the bound on density shrinks to 0.41{<=}{omega}{sub DE}{<=}0.79. Models without dark energy are excluded at more than 4{sigma}. The bounds on w depend rather strongly on the assumed value of c{sub s}{sup 2}. We find that models with more negative equation of state (such as phantom models) are a worse fit to the data in the case c{sub s}{sup 2}=1 than in the case c{sub s}{sup 2}=0.

  15. An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

    NASA Astrophysics Data System (ADS)

    Feller, David; Peterson, Kirk A.

    2013-08-01

    The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 Eh) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

  16. Superadditive correlation.

    PubMed

    Giraud, B G; Heumann, J M; Lapedes, A S

    1999-05-01

    The fact that correlation does not imply causation is well known. Correlation between variables at two sites does not imply that the two sites directly interact, because, e.g., correlation between distant sites may be induced by chaining of correlation between a set of intervening, directly interacting sites. Such "noncausal correlation" is well understood in statistical physics: an example is long-range order in spin systems, where spins which have only short-range direct interactions, e.g., the Ising model, display correlation at a distance. It is less well recognized that such long-range "noncausal" correlations can in fact be stronger than the magnitude of any causal correlation induced by direct interactions. We call this phenomenon superadditive correlation (SAC). We demonstrate this counterintuitive phenomenon by explicit examples in (i) a model spin system and (ii) a model continuous variable system, where both models are such that two variables have multiple intervening pathways of indirect interaction. We apply the technique known as decimation to explain SAC as an additive, constructive interference phenomenon between the multiple pathways of indirect interaction. We also explain the effect using a definition of the collective mode describing the intervening spin variables. Finally, we show that the SAC effect is mirrored in information theory, and is true for mutual information measures in addition to correlation measures. Generic complex systems typically exhibit multiple pathways of indirect interaction, making SAC a potentially widespread phenomenon. This affects, e.g., attempts to deduce interactions by examination of correlations, as well as, e.g., hierarchical approximation methods for multivariate probability distributions, which introduce parameters based on successive orders of correlation. PMID:11969452

  17. Correlations Between Variations in Solar EUV and Soft X-Ray Irradiance and Photoelectron Energy Spectra Observed on Mars and Earth

    NASA Technical Reports Server (NTRS)

    Peterson, W. K.; Brain, D. A.; Mitchell, D. L.; Bailey, S. M.; Chamberlin, P. C.

    2013-01-01

    Solar extreme ultraviolet (EUV; 10-120 nm) and soft X-ray (XUV; 0-10 nm) radiation are major heat sources for the Mars thermosphere as well as the primary source of ionization that creates the ionosphere. In investigations of Mars thermospheric chemistry and dynamics, solar irradiance models are used to account for variations in this radiation. Because of limited proxies, irradiance models do a poor job of tracking the significant variations in irradiance intensity in the EUV and XUV ranges over solar rotation time scales when the Mars-Sun-Earth angle is large. Recent results from Earth observations show that variations in photoelectron energy spectra are useful monitors of EUV and XUV irradiance variability. Here we investigate photoelectron energy spectra observed by the Mars Global Surveyor (MGS) Electron Reflectometer (ER) and the FAST satellite during the interval in 2005 when Earth, Mars, and the Sun were aligned. The Earth photoelectron data in selected bands correlate well with calculations based on 1 nm resolution observations above 27 nm supplemented by broadband observations and a solar model in the 0-27 nm range. At Mars, we find that instrumental and orbital limitations to the identifications of photoelectron energy spectra in MGS/ER data preclude their use as a monitor of solar EUV and XUV variability. However, observations with higher temporal and energy resolution obtained at lower altitudes on Mars might allow the separation of the solar wind and ionospheric components of electron energy spectra so that they could be used as reliable monitors of variations in solar EUV and XUV irradiance than the time shifted, Earth-based, F(10.7) index currently used.

  18. Correlations between variations in solar EUV and soft X-ray irradiance and photoelectron energy spectra observed on Mars and Earth

    NASA Astrophysics Data System (ADS)

    Peterson, W. K.; Brain, D. A.; Mitchell, D. L.; Bailey, S. M.; Chamberlin, P. C.

    2013-11-01

    extreme ultraviolet (EUV; 10-120 nm) and soft X-ray (XUV; 0-10 nm) radiation are major heat sources for the Mars thermosphere as well as the primary source of ionization that creates the ionosphere. In investigations of Mars thermospheric chemistry and dynamics, solar irradiance models are used to account for variations in this radiation. Because of limited proxies, irradiance models do a poor job of tracking the significant variations in irradiance intensity in the EUV and XUV ranges over solar rotation time scales when the Mars-Sun-Earth angle is large. Recent results from Earth observations show that variations in photoelectron energy spectra are useful monitors of EUV and XUV irradiance variability. Here we investigate photoelectron energy spectra observed by the Mars Global Surveyor (MGS) Electron Reflectometer (ER) and the FAST satellite during the interval in 2005 when Earth, Mars, and the Sun were aligned. The Earth photoelectron data in selected bands correlate well with calculations based on 1 nm resolution observations above 27 nm supplemented by broadband observations and a solar model in the 0-27 nm range. At Mars, we find that instrumental and orbital limitations to the identifications of photoelectron energy spectra in MGS/ER data preclude their use as a monitor of solar EUV and XUV variability. However, observations with higher temporal and energy resolution obtained at lower altitudes on Mars might allow the separation of the solar wind and ionospheric components of electron energy spectra so that they could be used as reliable monitors of variations in solar EUV and XUV irradiance than the time shifted, Earth-based, F10.7 index currently used.

  19. Electron impact excitation of helium: A polarization correlation study of the 3(1)P state at 40 eV incident energy

    NASA Astrophysics Data System (ADS)

    Harris, Clifford Lee

    The present work reports the development and implementation of an electron scattering apparatus able to investigate a wide range of electron impact processes by coincidence methods. The electron gun is capable of producing a collimated electron beam of approximately 1 μ A throughout an energy range of 30eV to 200eV. A hemispherical electrostatic analyzer is used to collect scattered electrons. It was designed to allow constant energy resolution independent of the scattered energy. The gas target used was an effusive gas jet. The linear and circular polarization state of deexcitation photons emitted perpendicular to the scattering plane can be determined by a vertically mounted polarization analyzer. Polarization analysis of photons emitted in the scattering plane and perpendicular to the incident electron beam direction is also possible. In addition, detection of photons over a wide angular range in the scattering plane is possible. Two automated coincidence data accumulation systems were developed. One is based on a Nucleus PCA card, and the other on a Scientific Solution LabMaster DMA card. Basic modules were written to control Polaroid rotation, and to provide synchronization between data acquisition computers. Custom software packages were developed to provide Pulse-Height Analysis and Multi-Channel Scaling capabilities for the collection of coincidence and energy-loss spectra. The performance of the system has been tested and verified using the polarization correlation technique to study electron impact excitation of He (3 1P) from the ground state. Values of the relative Stokes parameters and the Electron Impact Coherence Parameters over a range of electron scattering angles from 45° to 120°, and at an energy of 40eV, are reported here for the first time. The data are in good agreement with recent predictions of a 111-state convergent close coupling calculation.

  20. Correlation between the quantized energies and the photovoltaic spectra for a GaAs/AlGaAs quantum well structure

    SciTech Connect

    Russo, O.L.; Rehn, V.; Nee, T.W.; Dumas, K.A.

    1996-12-31

    The authors have measured the photovoltaic spectra at 300K for a PIN GaAs/AlGaAs structure containing five coupled wells (50A/28A) grown by molecular beam epitaxy (MBE). The spectra were obtained in the energy range from 1.40 eV to 1.60 eV. This is the region in which optical transitions between the sub-band valence and conduction states are possible. Five direct optical transitions are allowed for this structure. These transitions are normally difficult to measure at room temperature because of broadening, nevertheless, some of the allowed transitions were observed from the photovoltaic spectra and agreed with calculations. The authors have previously shown that measurements made using electroreflectance (ER) agree with these results. However, with ER, three possible transitions were observed but only one with certainty, possibly because of interference caused by adjacent line spectra interaction. This interference appears to be less pronounced in the photovoltaic spectra, which aids in the identification of transitions.

  1. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated.

    PubMed

    Ivanov, Sergei D; Grant, Ian M; Marx, Dominik

    2015-09-28

    With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure. PMID:26429008

  2. Resting and daily energy expenditures of free-living field voles are positively correlated but reflect extrinsic rather than intrinsic effects

    PubMed Central

    Speakman, J. R.; Ergon, T.; Cavanagh, R.; Reid, K.; Scantlebury, D. M.; Lambin, X.

    2003-01-01

    Resting metabolic rates at thermoneutral (RMRts) are unexpectedly variable. One explanation is that high RMRts intrinsically potentiate a greater total daily energy expenditure (DEE), but recent work has suggested that DEE is extrinsically defined by the environment, which independently affects RMRt. This extrinsic effect could occur because expenditure is forced upwards in poor habitats or enabled to rise in good habitats. We provide here an intraspecific test for an association between RMRt and DEE that separates intrinsic from extrinsic effects and forcing from enabling effects. We measured the DEE and RMRt of 75 free-living short-tailed field voles at two time points in late winter. Across all sites, there was a positive link between individual variation in RMRt and DEE. This correlation, however, emerged only because of an effect across sites, rather than because of an intrinsic association within sites. We defined site quality from the survivorship of voles at the sites and the time at which they commenced breeding in spring. The associations between DEE/RMRt and site quality suggested that in February voles in poorer sites had higher energy demands, indicating that DEE was forced upwards, but in March the opposite was true, with higher demands in good sites, indicating that high expenditure was enabled. These data show that daily energy demands are extrinsically defined, with a link to RMRt that is secondary or independent. Both forcing and enabling effects of the environment may pertain at different times of year. PMID:14615588

  3. Correlation-corrected energy bands of YBa{sub 2}Cu{sub 3}O{sub 7}: A mutually consistent treatment

    SciTech Connect

    Wechsler, D.; Ladik, J.

    1997-04-01

    The band structures and density of states (DOS) of important subunits (Cu-O planes and chains, both including apical oxygens) in YBa{sub 2}Cu{sub 3}O{sub 7} were computed. As a first step we employed an {ital ab initio} Hartree-Fock (HF) crystal-orbital method to both subunits in a mutually consistent way embedding them also in a partially self-consistent Madelung potential of the 3D crystal. Afterwards the bands were corrected for correlation by a Green{close_quote}s-function method in second order of the Mo/ller-Plesset many-body perturbation theory. The main purpose of these rather large-scale calculations was to obtain reliable unfilled energy bands to be used in subsequent exciton bands calculations. This will make it possible to look more thoroughly at the proposed excitonic (polarization) mechanism of high-T{sub c} superconductivity. A comparison with calculations based on a local-density-functional (LDF) approximation showed good agreement to our approach in the valence-band energy region above {minus}8 eV while the LDF results agree well with experimental photoelectron spectra. In contrast to the LDF methods, we detected between {minus}8 and {minus}12 eV flat Cu3d energy bands, which correspond to satellite structures observed by experiment. {copyright} {ital 1997} {ital The American Physical Society}

  4. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

    SciTech Connect

    Ivanov, Sergei D. Grant, Ian M.; Marx, Dominik

    2015-09-28

    With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

  5. Explicitly correlated three-dimensional potential-energy surface of the thiazyl-hydride-helium weakly bound system and implications for HSN detection

    NASA Astrophysics Data System (ADS)

    Ajili, Y.; Ben Abdallah, D.; Mogren Al-Mogren, M.; Lique, F.; Francisco, J. S.; Hochlaf, M.

    2016-07-01

    The intermonomer three-dimensional potential-energy surface (3D PES) of the thiazyl-hydride-helium (HSN-He) weakly bound molecular system is generated using the explicitly correlated coupled-cluster method with single, double, and perturbative triple excitations. The 3D PES is mapped in Jacobi coordinates. This potential-energy surface shows a unique potential well at planar configurations. The depth of this potential is 74.4 c m-1 . This 3D PES is incorporated into a close-coupling and coupled-states quantum dynamical treatment of nuclear motions to deduce the rotational (de-)excitation of HSN by He for energies up to 1400 c m-1 . After averaging over a Maxwell-Boltzmann distribution, the collisional rate coefficients are derived for temperatures ranging from 5 to 200 K. These data are essential for the identification of HSN molecules in astrophysical media. A comparison between thionitrosyl-hydride—He and HSN-He is performed.

  6. Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

    NASA Astrophysics Data System (ADS)

    Ivanov, Sergei D.; Grant, Ian M.; Marx, Dominik

    2015-09-01

    With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

  7. Water 16-mers and hexamers: assessment of the three-body and electrostatically embedded many-body approximations of the correlation energy or the nonlocal energy as ways to include cooperative effects.

    PubMed

    Qi, Helena W; Leverentz, Hannah R; Truhlar, Donald G

    2013-05-30

    This work presents a new fragment method, the electrostatically embedded many-body expansion of the nonlocal energy (EE-MB-NE), and shows that it, along with the previously proposed electrostatically embedded many-body expansion of the correlation energy (EE-MB-CE), produces accurate results for large systems at the level of CCSD(T) coupled cluster theory. We primarily study water 16-mers, but we also test the EE-MB-CE method on water hexamers. We analyze the distributions of two-body and three-body terms to show why the many-body expansion of the electrostatically embedded correlation energy converges faster than the many-body expansion of the entire electrostatically embedded interaction potential. The average magnitude of the dimer contributions to the pairwise additive (PA) term of the correlation energy (which neglects cooperative effects) is only one-half of that of the average dimer contribution to the PA term of the expansion of the total energy; this explains why the mean unsigned error (MUE) of the EE-PA-CE approximation is only one-half of that of the EE-PA approximation. Similarly, the average magnitude of the trimer contributions to the three-body (3B) term of the EE-3B-CE approximation is only one-fourth of that of the EE-3B approximation, and the MUE of the EE-3B-CE approximation is one-fourth that of the EE-3B approximation. Finally, we test the efficacy of two- and three-body density functional corrections. One such density functional correction method, the new EE-PA-NE method, with the OLYP or the OHLYP density functional (where the OHLYP functional is the OptX exchange functional combined with the LYP correlation functional multiplied by 0.5), has the best performance-to-price ratio of any method whose computational cost scales as the third power of the number of monomers and is competitive in accuracy in the tests presented here with even the electrostatically embedded three-body approximation. PMID:23627665

  8. Washington Correlator

    NASA Technical Reports Server (NTRS)

    Hall, David M.; Boboltz, David

    2013-01-01

    This report summarizes the activities of the Washington Correlator for 2012. The Washington Correlator provides up to 80 hours of attended processing per week plus up to 40 hours of unattended operation, primarily supporting Earth Orientation and astrometric observations. In 2012, the major programs supported include the IVS-R4, IVS-INT, APSG, and CRF observing sessions.

  9. CANDELS: CORRELATIONS OF SPECTRAL ENERGY DISTRIBUTIONS AND MORPHOLOGIES WITH STAR FORMATION STATUS FOR MASSIVE GALAXIES AT z {approx} 2

    SciTech Connect

    Wang Tao; Gu Qiusheng; Huang Jiasheng; Fang Guanwen; Fazio, G. G.; Faber, S. M.; McGrath, Elizabeth J.; Kocevski, Dale; Yan Haojing; Dekel, Avishai; Guo Yicheng; Ferguson, Henry C.; Grogin, Norman; Lotz, Jennifer M.; Lucas, Ray A.; Koekemoer, A. M.; Weiner, Benjamin; Hathi, Nimish P.; Kong Xu

    2012-06-20

    We present a study on spectral energy distributions, morphologies, and star formation for an IRAC-selected extremely red object sample in the GOODS Chandra Deep Field-South. This work was enabled by new HST/WFC3 near-IR imaging from the CANDELS survey as well as the deepest available X-ray data from Chandra 4 Ms observations. This sample consists of 133 objects with the 3.6 {mu}m limiting magnitude of [3.6] = 21.5 and is approximately complete for galaxies with M{sub *} > 10{sup 11} M{sub Sun} at 1.5 {<=} z {<=} 2.5. We classify this sample into two types, quiescent and star-forming galaxies (SFGs), in the observed infrared color-color ([3.6]-[24] versus K - [3.6]) diagram. The further morphological study of this sample shows a consistent result with the observed color classification. The classified quiescent galaxies are bulge dominated and SFGs in the sample have disk or irregular morphologies. Our observed infrared color classification is also consistent with the rest-frame color (U - V versus V - J) classification. We also found that quiescent and SFGs are well separated in the nonparametric morphology parameter (Gini versus M{sub 20}) diagram measuring their concentration and clumpiness: quiescent galaxies have a Gini coefficient higher than 0.58 and SFGs have a Gini coefficient lower than 0.58. We argue that the star formation quenching process must lead to or be accompanied by the increasing galaxy concentration. One prominent morphological feature of this sample is that disks are commonly seen in this massive galaxy sample at 1.5 {<=} z {<=} 2.5: 30% of quiescent galaxies and 70% of SFGs with M{sub *} > 10{sup 11} M{sub Sun} have disks in their rest-frame optical morphologies. The prevalence of these extended, relatively undisturbed disks challenges the merging scenario as the main mode of massive galaxy formation.

  10. The formation of correlated states and optimization of the tunnel effect for low-energy particles under nonmonochromatic and pulsed action on a potential barrier

    NASA Astrophysics Data System (ADS)

    Vysotskii, V. I.; Vysotskyy, M. V.

    2015-10-01

    We consider peculiarities of the formation of a coherent correlated state (CCS) of a low-energy particle under frequency modulation of parameters of a harmonic oscillator that contains this particle by a broadband nonmonochromatic or asymmetric pulsed action. It is shown that in the case of modulation with frequency-normalized intensity, the maximum efficiency of CCS formation corresponds to a narrow-band action, while broadband modulation is optimal for the action with a constant spectral density. As in the case of monochromatic modulation, the maximum correlation coefficient, | r|max, under the nonmonochromatic action corresponds to parametric resonance at frequency Ω ≈ 2ω0. Under a pulsed action, the maximum efficiency of CCS formation and, hence, the maximum probability of the tunnel effect, correspond to pulsed modulation with a short leading edge and a long trailing edge. In particular, under the action of a pulsed magnetic field with an amplitude of 10 kOe and the leading edge duration of 2 × 10-7 s on a gas with deuterium ions, a CCS can be formed with the correlation coefficient | r|max ≈ 0.9998, for which the tunneling effect probability under the dd interaction at temperature T ≈ 300-500 K increases from D r = 0 ≈ 10-80 to {D_{|r{|_{max }} = 0.9998}} ≈ 0.1. This process can occur in a gas with particle number density n < n cr ≈ 1017 cm-3. The method of CCS formation makes it possible to explain the results of an experiment in which substantial isotope changes were detected when a pulsed electric current and magnetic-field generation occurred.

  11. Correlation between tumor size and blood volume in lung tumors: a prospective study on dual-energy gemstone spectral CT imaging

    PubMed Central

    Aoki, Masahiko; Takai, Yoshihiro; Narita, Yuichiro; Hirose, Katsumi; Sato, Mariko; Akimoto, Hiroyoshi; Kawaguchi, Hideo; Hatayama, Yoshiomi; Miura, Hiroyuki; Ono, Shuichi

    2014-01-01

    The purpose of this study was to investigate the relationship between tumor size and blood volume for patients with lung tumors, using dual-energy computed tomography (DECT) and a gemstone spectral imaging (GSI) viewer. During the period from March 2011 to March 2013, 50 patients with 57 medically inoperable lung tumors underwent DECT before stereotactic body radiotherapy (SBRT) of 50–60 Gy in 5–6 fractions. DECT was taken for pretreatment evaluation. The region-of-interest for a given spatial placement of the tumors was set, and averages for CT value, water density and iodine density were compared with tumor size. The average values for iodine density in tumors of ≤2 cm, 2–3 cm, and >3 cm maximum diameter were 24.7, 19.6 and 16.0 (100 µg/cm3), respectively. The average value of the iodine density was significantly lower in larger tumors. No significant correlation was detected between tumor size and average CT value or between tumor size and average water density. Both the average water density and the average CT value were affected by the amount of air in the tumor, but the average iodine density was not affected by air in the tumor. The average water density and the average CT value were significantly correlated, but the average iodine density and the average CT value showed no significant correlation. The blood volume of tumors can be indicated by the average iodine density more accurately than it can by the average CT value. The average iodine density as assessed by DECT might be a non-invasive and quantitative assessment of the radio-resistance ascribable to the hypoxic cell population in a tumor. PMID:24829253

  12. Correlation between tumor size and blood volume in lung tumors: a prospective study on dual-energy gemstone spectral CT imaging.

    PubMed

    Aoki, Masahiko; Takai, Yoshihiro; Narita, Yuichiro; Hirose, Katsumi; Sato, Mariko; Akimoto, Hiroyoshi; Kawaguchi, Hideo; Hatayama, Yoshiomi; Miura, Hiroyuki; Ono, Shuichi

    2014-09-01

    The purpose of this study was to investigate the relationship between tumor size and blood volume for patients with lung tumors, using dual-energy computed tomography (DECT) and a gemstone spectral imaging (GSI) viewer. During the period from March 2011 to March 2013, 50 patients with 57 medically inoperable lung tumors underwent DECT before stereotactic body radiotherapy (SBRT) of 50-60 Gy in 5-6 fractions. DECT was taken for pretreatment evaluation. The region-of-interest for a given spatial placement of the tumors was set, and averages for CT value, water density and iodine density were compared with tumor size. The average values for iodine density in tumors of ≤ 2 cm, 2-3 cm, and >3 cm maximum diameter were 24.7, 19.6 and 16.0 (100 µg/cm(3)), respectively. The average value of the iodine density was significantly lower in larger tumors. No significant correlation was detected between tumor size and average CT value or between tumor size and average water density. Both the average water density and the average CT value were affected by the amount of air in the tumor, but the average iodine density was not affected by air in the tumor. The average water density and the average CT value were significantly correlated, but the average iodine density and the average CT value showed no significant correlation. The blood volume of tumors can be indicated by the average iodine density more accurately than it can by the average CT value. The average iodine density as assessed by DECT might be a non-invasive and quantitative assessment of the radio-resistance ascribable to the hypoxic cell population in a tumor. PMID:24829253

  13. Study of isospin correlation in high energy S + Pb and Pb + Pb interactions with a magnetic-interferometric-emulsion-chamber. Final report

    SciTech Connect

    Takahashi, Yoshiyuki

    1997-12-12

    This report describes the research results of the study of high energy heavy-ion interactions and multi-cluster correlations at the University of Alabama in Huntsville (UAH). This study has been performed as the CERN experiments, EMU05, EMU09 and EMU16, and a part of the RHIC PHENIX and its MVD Collaboration work. Physics objectives and methods are described in chapters 1, 2, 3 and Appendices A1 and A2. The experimental set-up, measurements, an the data analyses at UAH are described in chapters 4 through 10 and Appendices. The UAH research was a quest for high density state of nuclear matter, in terms of finding analysis methods of multi-isospin correlations. The present work emphasized a study of the fluctuation of the particle density, discriminating the isospin for exploring the Disoriented Chiral Condensate (DCC). The analysis methods developed are: (1) Chi-square density test; (2) Run-test; (3) G-test; (4) Fourier analysis; and (5) Lomb`s Periodogram. The application of these methods for central collision events in 2,000 GeV/n S + Pb and 167 GeV/n Pb + Pb produced interesting DCC correlations for a few events. However, further investigation of fluctuations with Monte Carlo method guided them to understand various hidden degree of freedoms in such analyses. The results of the analysis of the experimental data in comparison with the Monte Carlo data did not support the DCC process as compelling. The developed methods evolved for a plan to investigate the DCC in the PHENIX. The study has obtained several mathematical analysis methods from the CERN EMU05/16 experiments for a possible use in RHIC experiments.

  14. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction.

    PubMed

    Shepherd, James J; Henderson, Thomas M; Scuseria, Gustavo E

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure. PMID:26957162

  15. Is the ultra-high energy cosmic-ray excess observed by the telescope array correlated with IceCube neutrinos?

    SciTech Connect

    Fang, Ke; Fujii, Toshihiro; Linden, Tim; Olinto, Angela V.

    2014-10-20

    The Telescope Array (TA) has observed a statistically significant excess in cosmic rays with energies above 57 EeV in a region of approximately 1150 deg{sup 2} centered on coordinates R.A. = 146.7, decl. = 43.2. We note that the location of this excess correlates with 2 of the 28 extraterrestrial neutrinos recently observed by IceCube. The overlap between the two IceCube neutrinos and the TA excess is statistically significant at the 2σ level. Furthermore, the spectrum and intensity of the IceCube neutrinos is consistent with a single source which would also produce the TA excess. Finally, we discuss possible source classes with the correct characteristics to explain the cosmic-ray and neutrino fluxes with a single source.

  16. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    NASA Astrophysics Data System (ADS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-03-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  17. Correlation between distribution of nitrogen atoms implanted at high energy and high dose and nanohardness measurements into 316L stainless steel

    NASA Astrophysics Data System (ADS)

    Pelletier, H.; Mille, P.; Muller, D.; Stoquert, J. P.; Cornet, A.; Grob, J. J.

    2001-05-01

    Ion implantation causes changes in surface composition or morphology of solids which yield to a modification of physical and particularly mechanical properties, such as hardness, Young's modulus and elastic recovery. The purpose of this study is to focus on the effects occurring during the annealing process of stainless steel 316L samples implanted with high energy (1 MeV) nitrogen ions at high dose (10 18 N cm -2). From nuclear reaction analysis (NRA) measurements, the unusual shape of N distribution is discussed in terms of diffusion and precipitation mechanisms and correlated with the physical and chemical modifications observed with glancing incidence X-ray diffraction (GIXRD). Finally, from nanoindentation measurements, the real hardness profile is extracted using the Bückle's model eliminating the substrate effect. For each specimen, we show that the hardness is the sum of two terms, the first being related to nitrogen concentration and the second to various strengthening mechanisms depending on temperature.

  18. Photon pulse filtering and modulation based on the extreme temporal compression and correlated energy spread of the electron bunches in the SLAC Linac Coherent Light Source (LCLS)

    SciTech Connect

    Tatchyn, R.

    1993-05-01

    The LCLS photon pulses are expected to attain unprecedented levels of brightness and brevity in the 300--400eV range. Nominally, the photon pulse length will be dominated by the electron bunch length, while the performance of conventional x-ray reflecting and band-shaping optics will be limited by : 1) peak power damage, and 2) transform-limited monochromatization. In this paper we describe how: 1) the correlated energy spread in the electron bunch can be used to selectably compress the LCLS photon pulses to below their nominal length; 2) gas optics can be used to mitigate peak damage problems; 3) the LCLS pulse structure can, in principle, accommodate schemes based on ``disposable`` optics; and 4) pulse lengthening schemes can be used to extend the attainable degree of monochromatization.

  19. Energy levels of terbium(III) in the elpasolite Cs2NaTbBr6. II. A correlation crystal field analysis

    NASA Astrophysics Data System (ADS)

    McCaw, C. S.; Denning, R. G.

    A set of more than 100 electronic energy levels in Cs2NaTbBr6, extending from the ground state to 5H4, is used to test different models of the correlation crystal field (CCF). These are based on Judd's orthogonal g(k)iQ two-electron operators, and more specifically on contributions due to spin-correlation, or ligand polarization. Similar data from Cs2NaTbCl6 and Cs2NaTbF6 has also been analysed. Only fourth-rank operators make clear improvements to the quality of the fit in deviant multiplets. Empirically the g7(4) and g9(4) operators are found to be the most effective. Although fourth-rank operators achieve modest success in correcting the calculated spread of the multiplets, no single operator has a significant impact on the shortcomings of the one-body crystal field. This result is discussed in terms of the limitations of an effective-operator Hamiltonian.

  20. First-order exchange and self-energy corrections to static density correlation function of a spin-polarized two-dimensional quantum electron fluid

    SciTech Connect

    Arora, Priya; Moudgil, R. K.; Bhukal, Nisha

    2015-05-15

    Static density-density correlation function has been calculated for a spin-polarized two-dimensional quantum electron fluid by including the first-order exchange and self-energy corrections to the random-phase approximation (RPA). This is achieved by determining these corrections to the RPA linear density-density response function, obtained by solving the equation of motion for the single-particle Green’s function. Resulting infinite hierarchy of equations (involving higher-order Green’s functions) is truncated by factorizing the two-particle Green’s function as a product of the single-particle Green’s function and one-particle distribution function. Numerical results of correlation function are compared directly against the quantum Monte Carlo simulation data due to Tanatar and Ceperley for different coupling parameter (r{sub s}) values. We find almost exact agreement for r{sub s}=1, with a noticeable improvement over the RPA. Its quality, however, deteriorates with increasing r{sub s}, but correction to RPA is quite significant.

  1. Correlation of Alfvén wave Poynting flux in the plasma sheet at 4-7 RE with ionospheric electron energy flux

    NASA Astrophysics Data System (ADS)

    Keiling, A.; Wygant, J. R.; Cattell, C.; Peria, W.; Parks, G.; Temerin, M.; Mozer, F. S.; Russell, C. T.; Kletzing, C. A.

    2002-07-01

    A comparison of Poynting flux in the plasma sheet at geocentric distances of 4-7 RE to the energy flux of magnetically conjugate precipitating electrons at 100-km altitude is presented. We have investigated 40 plasma sheet crossings by the Polar satellite, including both cases with large in situ values of Poynting flux (~1 ergs cm-2 s-1) and cases with low values (<=0.1 ergs cm-2 s-1). The values correspond to ~125 and ~12 ergs cm-2 s-1, respectively, when mapped along converging magnetic field lines to 100 km. The north-south component of the electric field and the east-west component of the magnetic field were the primary source of the Poynting flux. On the basis of the phase relationship and ratio of E and B, the majority of Poynting flux events were identified as Alfvén waves. The Poynting flux measured at high altitudes by Polar was correlated with the intensity of the conjugate auroral emission in the ultraviolet frequency range, which can be used to estimate energy deposition due to precipitating electron beams. The electron energy flux during times of intense Poynting flux in the plasma sheet exceeded 20 ergs cm-2 s-1. In the absence of strong Poynting flux in the plasma sheet, electron precipitation was small (<=5 ergs cm-2 s-1). The mapped Poynting flux was in almost all events larger by a factor of 1-10 than the ionospheric electron energy flux. These results show that Alfvénic Poynting flux in the midtail region is associated with and capable of powering localized regions of magnetically conjugate auroral emissions. Furthermore, the large Poynting flux events observed at the outer edge of the plasma sheet were conjugate to the poleward border of the active auroral regions, giving further evidence that at least some of the discrete aurora connects to the plasma sheet boundary layer.

  2. Application of the energy reassignment method to measure accurate Rayleigh and Love wave group velocities from ambient seismic noise cross-correlations

    NASA Astrophysics Data System (ADS)

    Witek, M.; Kang, T. S.; van der Lee, S.

    2015-12-01

    We have collected three-component data from 122 Korean accelerometer stations for the month of December in 2014. We apply similar techniques described by Zha et al. (2013) to retrieve accurate station orientation angles, in order to rotate the horizontal component data into the radial and transverse frame of reference, and for subsequent measurement of Love wave group velocity dispersion. We simultaneously normalize all three components of a daily noise record via the frequency-time normalization (FTN) method. Each component is divided by the average signal envelope in an effort to retain relative amplitude information between all three components. Station orientations are found by a grid search for the orientation azimuth which maximizes the coherency between the radial-vertical cross-correlation and the Hilbert transformed vertical-vertical cross-correlation. After measuring orientation angles, we cross-correlate and rotate the data. Typically, the group velocity dispersion curves are measured using the frequency time analysis technique (FTAN), effectively producing spectrograms with significant uncertainty in the time-frequency plane. The spectrogram approach retains only the amplitude information of the short-time Fourier transform (STFT). However, Kodera et al (1976) show that by taking into account the phase information, the concepts of instantaneous frequency and group-time delay can be used to compute the first moment of the signal power in the frequency and time domains. During energy reassignment, the signal power calculated using the STFT at a point (t0,f0t_0, f_0) is reassigned to the location of the first moment (t^g,f^ihat{t}_g,hat{f}_i), where t^ghat{t}_g is the group-time delay and f^ihat{f}_i is the instantaneous frequency. We apply the method of energy reassignment to produce precise Rayleigh and Love wave group velocity measurements in the frequency range 0.1 - 1.0 Hz. Tests on synthetic data show more accurate retrieval of group velocities at

  3. Comparison of a new calculation of energy-energy correlations with {ital e}{sup +}{ital e}{sup {minus}}{r_arrow} hadrons data at the {ital Z}{sup 0} resonance

    SciTech Connect

    Abe, K.; Abt, I.; Ahn, C.J.; Akagi, T.; Allen, N.J.; Ash, W.W.; Aston, D.; Baird, K.G.; Baltay, C.; Band, H.R.; Barakat, M.B.; Baranko, G.; Bardon, O.; Barklow, T.; Bazarko, A.O.; Ben-David, R.; Benvenuti, A.C.; Bienz, T.; Bilei, G.M.; Bisello, D.; Blaylock, G.; Bogart, J.R.; Bolton, T.; Bower, G.R.; Brau, J.E.; Breidenbach, M.; Bugg, W.M.; Burke, D.; Burnett, T.H.; Burrows, P.N.; Busza, W.; Calcaterra, A.; Caldwell, D.O.; Calloway, D.; Camanzi, B.; Carpinelli, M.; Cassell, R.; Castaldi, R.; Castro, A.; Cavalli-Sforza, M.; Church, E.; Cohn, H.O.; Coller, J.A.; Cook, V.; Cotton, R.; Cowan, R.F.; Coyne, D.G.; D`Oliveira, A.; Damerell, C.J.S.; Daoudi, M.; De Sangro, R.; De Simone, P.; Dell`Orso, R.; Dima, M.; Du, P.Y.C.; Dubois, R.; Eisenstein, B.I.; Elia, R.; Falciai, D.; Fan, C.; Fero, M.J.; Frey, R.; Furuno, K.; Gillman, T.; Gladding, G.; Gonzalez, S.; Hallewell, G.D.; Hart, E.L.; Hasegawa, Y.; Hedges, S.; Hertzbach, S.S.; Hildreth, M.D.; Huber, J.; Huffer, M.E.; Hughes, E.W.; Hwang, H.; Iwasaki, Y.; Jackson, D.J.; Jacques, P.; Jaros, J.; Johnson, A.S.; Johnson, J.R.; Johnson, R.A.; Junk, T.; Kajikawa, R.; Kalelkar, M.; Karliner, I.; Kawahara, H.; Kendall, H.W.; Kim, Y.; King, M.E.; King, R.; Kofler, R.R.; Krishna, N.M.; Kroeger, R.S.; Labs, J.F.; Langston, M.; Lath, A.; Lauber, J.A.; Leith, D.W.G.; Liu, X.; Loreti, M.; Lu, A.; Lynch, H.L.; Ma, J.; Mancinelli, G.; Manly, S.; Mantovani, G.; Markiewicz, T.W.; Maruyama, T.; Massetti, R.; Masuda, H.; Mazzucato, E.; McKemey, A.K.; Meadows, B.T.; Messner, R.; Mockett, P.M.; Moffeit, K.C.; Mours, B.; Mueller, G.; Muller, D.; Nagamine, T.; Nauenberg, U.; Neal, H.; Nussbaum, M.; Ohnishi, Y.; Osborne, L.S.; Panvini, R.S.; Park, H.; Pavel, T.J.; Peruzzi, I.; Piccolo, M.; Piemontese, L.; Pieroni, E.; Pitts, K.T.; Plano, R.J.; Prepost, R.; Prescott, C.Y.; Punkar, G.D.; Quigley, J.; Ratcliff, B.N.; Reeves, T.W.; Rensing, P.E.; Rochester, L.S.; Rothberg, J.E.; Rowson, P.C.; Russell, J.J.; Saxton, O.H.; Schalk, T.; (SLD Collabor...

    1995-10-01

    We have compared a new QCD calculation by Clay and Ellis of energy-energy correlations (EEC`s) and their asymmetry (AEEC`s) in {ital e}{sup +}{ital e}{sup {minus}} annihilation into hadrons with data collected by the SLD experiment at SLAC. From fits of the new calculation, complete at {ital O}({alpha}{sub {ital s}}{sup 2}), we obtained {alpha}{sub {ital s}}({ital M}{sub {ital Z}}{sup 2})=0.1184{plus_minus}0.0031(expt){plus_minus}0.0129(theory) (EEC) and {alpha}{sub {ital s}}({ital M}{sub {ital Z}}{sup 2})=0.1120{plus_minus}0.0034(expt){plus_minus}0.0036(theory) (AEEC). The EEC result is significantly lower than that obtained from comparable fits using the {ital O}({alpha}{sub {ital s}}{sup 2}) calculation of Kunszt and Nason.

  4. The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

    NASA Technical Reports Server (NTRS)

    Schlosser, H.

    1981-01-01

    The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

  5. Correlation of Microstructure and Ballistic Performance of Multilayered Zr-based Amorphous Surface Composites Fabricated by High-Energy Electron-Beam Irradiation

    NASA Astrophysics Data System (ADS)

    Do, Jeonghyeon; Jeon, Changwoo; Nam, Duk-Hyun; Kim, Choongnyun Paul; Song, Young Buem; Lee, Sunghak

    2011-05-01

    In this study, multilayered, Zr-based amorphous surface composites were fabricated by high-energy electron-beam irradiation; the correlation of their microstructure, hardness, compressive properties, and fracture properties with ballistic performance was investigated. The mixture of Zr-based amorphous powders and LiF + MgF2 flux powders was deposited on a pure Ti substrate or a plain carbon steel substrate, and then an electron beam was irradiated on this powder mixture to fabricate a one-layered surface composite. The multilayered surface composite was fabricated by an irradiating electron beam several times again onto the powder mixture deposited on the one-layered surface composite. The microstructural analysis results indicated that a small amount of fine crystalline particles was distributed homogeneously in the surface composite layer. Because the surface composite layers absorbed the ballistic impact energy by forming many cracks or microcracks, the surface composite plates were not perforated during the ballistic impact test. On the one hand, in the surface composite without containing ductile β phases, the composite layer was cracked completely and fallen off from the substrate. On the other hand, a small amount of fragmentation was found in the impacted area of the composite containing β phases because it had the sufficient hardness and fracture toughness simultaneously for effectively blocking the traveling of a projectile, thereby improving ballistic performance.

  6. Correlation of open-circuit voltage and energy levels in zinc-phthalocyanine: C60 bulk heterojunction solar cells with varied mixing ratio

    NASA Astrophysics Data System (ADS)

    Tietze, Max L.; Tress, Wolfgang; Pfützner, Steffen; Schünemann, Christoph; Burtone, Lorenzo; Riede, Moritz; Leo, Karl; Vandewal, Koen; Olthof, Selina; Schulz, Philip; Kahn, Antoine

    2013-08-01

    The maximum open-circuit voltage VOC of bulk-heterojunction solar cells is limited by the effective HOMO(donor)-LUMO(acceptor) gap of the photoactive absorber blend. We investigate blend layers comprising zinc-phthalocyanine (ZnPc) and the buckminster fullerene C60 with ultraviolet, x-ray, and inverse photoelectron spectroscopy. By varying the volume mixing ratio ZnPc:C60 from 6:1 to 1:6, we observe a linear increase of the HOMO(ZnPc)-LUMO(C60) gap by 0.25 eV. The trend in this gap correlates with the change in the charge transfer energy measured by Fourier-transform photocurrent spectroscopy as well as with the observed open-circuit voltage of solar cells containing ZnPc:C60 as the photoactive absorber layer. Furthermore, the morphology of different ZnPc:C60 blend layers is investigated by grazing-incidence x-ray diffraction. As physical origins for the changed energy levels, a suppressed crystallization of the C60 phase in the presence of donor molecules as well as concentration-dependent growth modes of the ZnPc phase are suggested.

  7. Indentation hardness: A simple test that correlates with the dissipated-energy predictor for fatigue-life in bovine pericardium membranes for bioprosthetic heart valves.

    PubMed

    Tobaruela, Almudena; Rojo, Francisco Javier; García Paez, José María; Bourges, Jean Yves; Herrero, Eduardo Jorge; Millán, Isabel; Alvarez, Lourdes; Cordon, Ángeles; Guinea, Gustavo V

    2016-08-01

    The aim of this study was to evaluate the variation of hardness with fatigue in calf pericardium, a biomaterial commonly used in bioprosthetic heart valves, and its relationship with the energy dissipated during the first fatigue cycle that has been shown to be a predictor of fatigue-life (García Páez et al., 2006, 2007; Rojo et al., 2010). Fatigue tests were performed in vitro on 24 pericardium specimens cut in a root-to-apex direction. The specimens were subjected to a maximum stress of 1MPa in blocks of 10, 25, 50, 100, 250, 500, 1000 and 1500 cycles. By means of a modified Shore A hardness test procedure, the hardness of the specimen was measured before and after fatigue tests. Results showed a significant correlation of such hardness with fatigue performance and with the energy dissipated in the first cycle of fatigue, a predictor of pericardium durability. The study showed indentation hardness as a simple and reliable indicator of mechanical performance, one which could be easily implemented in improving tissue selection. PMID:26849027

  8. Low-energy physics of the t -J model in d =∞ using extremely correlated Fermi liquid theory: Cutoff second-order equations

    NASA Astrophysics Data System (ADS)

    Shastry, B. Sriram; Perepelitsky, Edward

    2016-07-01

    We present the results for the low-energy properties of the infinite-dimensional t -J model with J =0 , using O (λ2) equations of the extremely correlated Fermi liquid formalism. The parameter λ ∈[0 ,1 ] is analogous to the inverse spin parameter 1 /(2 S ) in quantum magnets. The present analytical scheme allows us to approach the physically most interesting regime near the Mott insulating state n ≲1 . It overcomes the limitation to low densities n ≲0.7 of earlier calculations, by employing a variant of the skeleton graph expansion, and a high-frequency cutoff that is essential for maintaining the known high-T entropy. The resulting quasiparticle weight Z , the low ω ,T self-energy, and the resistivity are reported. These are quite close at all densities to the exact numerical results of the U =∞ Hubbard model, obtained using the dynamical mean field theory. The present calculation offers the advantage of generalizing to finite T rather easily, and allows the visualization of the loss of coherence of Fermi liquid quasiparticles by raising T . The present scheme is generalizable to finite dimensions and a nonvanishing J .

  9. Search for correlations between the arrival directions of IceCube neutrino events and ultrahigh-energy cosmic rays detected by the Pierre Auger Observatory and the Telescope Array

    NASA Astrophysics Data System (ADS)

    IceCube Collaboration; Pierre Auger Collaboration; Telescope Array Collaboration

    2016-01-01

    This paper presents the results of different searches for correlations between very high-energy neutrino candidates detected by IceCube and the highest-energy cosmic rays measured by the Pierre Auger Observatory and the Telescope Array. We first consider samples of cascade neutrino events and of high-energy neutrino-induced muon tracks, which provided evidence for a neutrino flux of astrophysical origin, and study their cross-correlation with the ultrahigh-energy cosmic ray (UHECR) samples as a function of angular separation. We also study their possible directional correlations using a likelihood method stacking the neutrino arrival directions and adopting different assumptions on the size of the UHECR magnetic deflections. Finally, we perform another likelihood analysis stacking the UHECR directions and using a sample of through-going muon tracks optimized for neutrino point-source searches with sub-degree angular resolution. No indications of correlations at discovery level are obtained for any of the searches performed. The smallest of the p-values comes from the search for correlation between UHECRs with IceCube high-energy cascades, a result that should continue to be monitored.

  10. Search for correlations between the arrival directions of IceCube neutrino events and ultrahigh-energy cosmic rays detected by the Pierre Auger Observatory and the Telescope Array

    DOE PAGESBeta

    Aartsen, M. G.

    2016-01-20

    This study presents the results of different searches for correlations between very high-energy neutrino candidates detected by IceCube and the highest-energy cosmic rays measured by the Pierre Auger Observatory and the Telescope Array. We first consider samples of cascade neutrino events and of high-energy neutrino-induced muon tracks, which provided evidence for a neutrino flux of astrophysical origin, and study their cross-correlation with the ultrahigh-energy cosmic ray (UHECR) samples as a function of angular separation. We also study their possible directional correlations using a likelihood method stacking the neutrino arrival directions and adopting different assumptions on the size of the UHECRmore » magnetic deflections. Finally, we perform another likelihood analysis stacking the UHECR directions and using a sample of through-going muon tracks optimized for neutrino point-source searches with sub-degree angular resolution. No indications of correlations at discovery level are obtained for any of the searches performed. The smallest of the p-values comes from the search for correlation between UHECRs with IceCube high-energy cascades, a result that should continue to be monitored.« less

  11. On the accuracy of explicitly correlated methods to generate potential energy surfaces for scattering calculations and clustering: application to the HCl-He complex.

    PubMed

    Ajili, Yosra; Hammami, Kamel; Jaidane, Nejm Eddine; Lanza, Mathieu; Kalugina, Yulia N; Lique, François; Hochlaf, Majdi

    2013-07-01

    We closely compare the accuracy of multidimensional potential energy surfaces (PESs) generated by the recently developed explicitly correlated coupled cluster (CCSD(T)-F12) methods in connection with the cc-pVXZ-F12 (X = D, T) and aug-cc-pVTZ basis sets and those deduced using the well-established orbital-based coupled cluster techniques employing correlation consistent atomic basis sets (aug-cc-pVXZ, X = T, Q, 5) and extrapolated to the complete basis set (CBS) limit. This work is performed on the benchmark rare gas-hydrogen halide interaction (HCl-He) system. These PESs are then incorporated into quantum close-coupling scattering dynamical calculations in order to check the impact of the accuracy of the PES on the scattering calculations. For this system, we deduced inelastic collisional data including (de-)excitation collisional and pressure broadening cross sections. Our work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes. Interestingly, the collision cross sections deduced from the CCSD(T)-F12/aug-cc-pVTZ PES are in excellent agreement with those obtained with CCSD(T)/CBS methodology. The position of the resonances and the general shape of these cross sections almost coincide. Since the cost of the electronic structure computations is reduced by several orders of magnitude when using CCSD(T)-F12/aug-cc-pVTZ compared to CCSD(T)/CBS methodology, this approach can be recommended as an alternative for generation of PESs of molecular clusters and for the interpretation of accurate scattering experiments as well as for a wide production of collisional data to be included in astrophysical and atmospherical models. PMID:23443908

  12. Measurement of the pp. -->. pi. d spin correlation parameters A/sub SL/ and A/sub LL/ at energies between 500 and 800 MeV

    SciTech Connect

    Barlow, D.B.

    1984-11-01

    Angular distributions of the spin correlation parameters A/sub SL/ and A/sub LL/ for the inelastic reaction pp..--> pi..d have been measured at pion center-of-mass angles between 40 and 130/sup 0/, at energies of 500, 650, and 800 MeV. Additional measurements of A/sub LL/(THETA) were made at 600, 700, and 750 MeV. The reaction was studied using an incident beam of either longitudinally polarized protons. Both the final state pion and deuteron were detected in a two-armed detector system. The momenta of particles detected in the deuteron arm were analyzed with a magnetic spectrometer which allowed the deuterons to be distinguished from particles produced by quasi-free, three-body, or other background reactions. A/sub SL/ was found to be negative (approx. = -0.5) at 500 MeV. It became increasingly more negative as energy increased, going down to as low as -0.88 at forward angles at 800 MeV. A/sub SL/ showed only a slight angular dependence in the entire energy range. The angular distribution of A/sub LL/ was found to be almost flat at 500 (approx. = -0.5) and 600 MeV (approx. = -0.4). As energy increased A/sub LL/ became less negative and began to peak at theta/sub cm/ = 90/sup 0/. At 800 MeV A/sub LL/ was positive at almost all measured angles and had a well defined peak at theta/sub cm/ = 90/sup 0/ which reached a maximum of about +0.4. The data were compared to several partial wave analyses and to theoretical calculations based on unified theories of NN..-->..NN, ..pi..d..--> pi..d, and NN..--> pi..d reactions. In general these later calculations were found to be unsuccessful in fitting our data. Partial wave analyses, which included the present data, fitted the data reasonably well and did not indicate the need for any unusual (dibaryon like) structures in any of the partial waves. 52 references.

  13. Electronic Energy-Level Structures, Optical Line Strengths, and Correlation Crystal-Field Interactions in NEODYMIUM(3+) and ERBIUM(3+) Crystalline Compounds.

    NASA Astrophysics Data System (ADS)

    Quagliano, John Romolo

    Energy-level state structures of Nd^ {3+} (4f^3) and Er^{3+} (4f^ {11}) electronic configurations were analyzed in a total of 13 distinct chemical systems. The 13 systems included seven crystalline hosts that contain Nd ^{3+} ions (four garnets, one nonahydrate, one hexachloride, and one hexabromide), and six that contain Er^{3+} ions (three garnets, one oxalate-bioxalate, one hexachloride, and one hexabromide). Single crystal absorption spectra (polarized and unpolarized) and optical intensity data have been acquired for neat (rm Nd(H_2O)_9) (CF _3rm SO_3)_3 at cryogenic temperatures over the UV to near-IR energy range. Single crystal polarized orthoaxial absorption, excitation, and emission experiments were performed on Er^{3+}-doped CsCdBr _3. Model Hamiltonians were developed and used to calculate lanthanide 4f^{rm N } electronic structures. These Hamiltonians were constructed and parametrized to represent both atomic and crystal-field interactions in various host materials. A Hamiltonian with atomic and first-order crystal-field operators gave a very good initial description of the energy-level structures, and a second-order correlation crystal-field (CCF) refinement produced excellent results for some multiplet manifolds that are not well characterized by the first -order (one-particle) crystal-field interactions alone. The ^2rm H(2)_{11/2} , ^2{F}(2)_ {5/2}, and ^2rm F(2) _{7/2} multiplet manifolds of Nd ^{3+} and the ^2rm H(2)_{9/2}, ^2H(2) _{11/2}, and ^4 rm G_{11/2} multiplet manifolds of Er^{3+} were markedly improved after a maximum of three CCF operators were added to the Hamiltonian. The studies showed that since the Nd^{3+} and Er ^{3+} ions share the same SLJ (Russell -Saunders) basis of atomic states, then their respective energy-level structures are sensitive to the same CCF operators. The magnitudes of the CCF interactions were found to be typically 10% of the first-order one-particle crystal-field interactions. The present work establishes a new

  14. Intra- and intergroup azimuthal correlations of particles in the interaction of gold nuclei with silver and bromine nuclei of track emulsions at the projectile energy of 10.6 GeV per nucleon

    SciTech Connect

    Abdurakhmanov, U. U. Gulamov, K. G.; Zhokhova, S. I.; Navotny, V. Sh.

    2010-01-15

    Inter- and intragroup azimuthal correlations of target and projectile fragments and of shower particles in the interactions between gold nuclei of energy 10.6 GeV per nucleon and silver and bromine nuclei of a track emulsion are studied at intermediate values of the impact parameter. The asymmetry index {beta}'{sub 1} and the collinearity index {beta}'{sub 2} of groups' asymmetry vectors are used to study azimuthal correlations between two and three groups of particles. The interplay of effects of intra- and intergroup azimuthal particle correlations is investigated.

  15. Correlative Tomography

    NASA Astrophysics Data System (ADS)

    Burnett, T. L.; McDonald, S. A.; Gholinia, A.; Geurts, R.; Janus, M.; Slater, T.; Haigh, S. J.; Ornek, C.; Almuaili, F.; Engelberg, D. L.; Thompson, G. E.; Withers, P. J.

    2014-04-01

    Increasingly researchers are looking to bring together perspectives across multiple scales, or to combine insights from different techniques, for the same region of interest. To this end, correlative microscopy has already yielded substantial new insights in two dimensions (2D). Here we develop correlative tomography where the correlative task is somewhat more challenging because the volume of interest is typically hidden beneath the sample surface. We have threaded together x-ray computed tomography, serial section FIB-SEM tomography, electron backscatter diffraction and finally TEM elemental analysis all for the same 3D region. This has allowed observation of the competition between pitting corrosion and intergranular corrosion at multiple scales revealing the structural hierarchy, crystallography and chemistry of veiled corrosion pits in stainless steel. With automated correlative workflows and co-visualization of the multi-scale or multi-modal datasets the technique promises to provide insights across biological, geological and materials science that are impossible using either individual or multiple uncorrelated techniques.

  16. Correlative tomography.

    PubMed

    Burnett, T L; McDonald, S A; Gholinia, A; Geurts, R; Janus, M; Slater, T; Haigh, S J; Ornek, C; Almuaili, F; Engelberg, D L; Thompson, G E; Withers, P J

    2014-01-01

    Increasingly researchers are looking to bring together perspectives across multiple scales, or to combine insights from different techniques, for the same region of interest. To this end, correlative microscopy has already yielded substantial new insights in two dimensions (2D). Here we develop correlative tomography where the correlative task is somewhat more challenging because the volume of interest is typically hidden beneath the sample surface. We have threaded together x-ray computed tomography, serial section FIB-SEM tomography, electron backscatter diffraction and finally TEM elemental analysis all for the same 3D region. This has allowed observation of the competition between pitting corrosion and intergranular corrosion at multiple scales revealing the structural hierarchy, crystallography and chemistry of veiled corrosion pits in stainless steel. With automated correlative workflows and co-visualization of the multi-scale or multi-modal datasets the technique promises to provide insights across biological, geological and materials science that are impossible using either individual or multiple uncorrelated techniques. PMID:24736640

  17. Correlative Tomography

    PubMed Central

    Burnett, T. L.; McDonald, S. A.; Gholinia, A.; Geurts, R.; Janus, M.; Slater, T.; Haigh, S. J.; Ornek, C.; Almuaili, F.; Engelberg, D. L.; Thompson, G. E.; Withers, P. J.

    2014-01-01

    Increasingly researchers are looking to bring together perspectives across multiple scales, or to combine insights from different techniques, for the same region of interest. To this end, correlative microscopy has already yielded substantial new insights in two dimensions (2D). Here we develop correlative tomography where the correlative task is somewhat more challenging because the volume of interest is typically hidden beneath the sample surface. We have threaded together x-ray computed tomography, serial section FIB-SEM tomography, electron backscatter diffraction and finally TEM elemental analysis all for the same 3D region. This has allowed observation of the competition between pitting corrosion and intergranular corrosion at multiple scales revealing the structural hierarchy, crystallography and chemistry of veiled corrosion pits in stainless steel. With automated correlative workflows and co-visualization of the multi-scale or multi-modal datasets the technique promises to provide insights across biological, geological and materials science that are impossible using either individual or multiple uncorrelated techniques. PMID:24736640

  18. Coseismic thickness of principal slip zone from the Taiwan Chelungpu fault Drilling Project-A (TCDP-A) and correlated fracture energy

    NASA Astrophysics Data System (ADS)

    Kuo, Li-Wei; Hsiao, Hsiu-Ching; Song, Sheng-Rong; Sheu, Hwo-Shuenn; Suppe, John

    2014-04-01

    Direct observations of the physical structures of the seismogenic zones of active faults are rare, due to the difficulty in reaching the fault zone at depth. Current geological evidences, mostly from the surface, suggest that principal slip zone (PSZ) accommodated most shear displacement and was the place where physico-chemical processes occurred during an individual coseismic event and the thickness of PSZ is a few millimeter to tens of centimeter wide. However, the actual thickness of PSZ of a large earthquake, a key parameter of seismology in understanding energy dissipation and rupture processes, remains largely unknown. The Chelungpu fault that ruptured during the 1999 Mw 7.6 Chi-Chi earthquake (Taiwan) was drilled to a depth of 2003 m providing a unique opportunity to sample an active fault that slipped in a recent large earthquake. The PSZ, corresponding to the 1999 Chi-Chi earthquake, was well characterized within cores at a borehole depth of 1111 m from the Taiwan Chelungpu fault Drilling Project-A (TCDP-A). Here we determine the interval of clay anomaly that resulted from frictional melting/thermal decomposition process by state-of-art in-situ synchrotron XRD analysis providing very high spatial resolution for mineralogy. Combined with the interval of the presence of vesicles from microstructural observation, the thickness of Chi-Chi PSZ is estimated to be 1 mm. Thus, the correlated contribution of surface fracture energy to earthquake breakdown work, at least in this locality, is quantified to be 1.9%. The huge remaining part of the breakdown work seems to be turned into heat associated with fault dynamic processes during the 1999 Chi-Chi earthquake.

  19. Measurement of transverse energy-energy correlations in multi-jet events in pp collisions at √{ s} = 7 TeV using the ATLAS detector and determination of the strong coupling constant αs (mZ)

    NASA Astrophysics Data System (ADS)

    Aad, G.; Abbott, B.; Abdallah, J.; Abdinov, O.; Aben, R.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adamczyk, L.; Adams, D. L.; Adelman, J.; Adomeit, S.; Adye, T.; Affolder, A. A.; Agatonovic-Jovin, T.; Agricola, J.; Aguilar-Saavedra, J. A.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akerstedt, H.; Åkesson, T. P. A.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albrand, S.; Alconada Verzini, M. J.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexopoulos, T.; Alhroob, M.; Alimonti, G.; Alio, L.; Alison, J.; Alkire, S. P.; Allbrooke, B. M. M.; Allport, P. P.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Altheimer, A.; Alvarez Gonzalez, B.; Álvarez Piqueras, D.; Alviggi, M. G.; Amadio, B. T.; Amako, K.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amorim, A.; Amoroso, S.; Amram, N.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anders, J. K.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Angelidakis, S.; Angelozzi, I.; Anger, P.; Angerami, A.; Anghinolfi, F.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antonelli, M.; Antonov, A.; Antos, J.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Arabidze, G.; Arai, Y.; Araque, J. P.; Arce, A. T. H.; Arduh, F. A.; Arguin, J.-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnal, V.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Asai, S.; Asbah, N.; Ashkenazi, A.; Åsman, B.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Augsten, K.; Aurousseau, M.; Avolio, G.; Axen, B.; Ayoub, M. K.; Azuelos, G.; Baak, M. A.; Baas, A. E.; Baca, M. J.; Bacci, C.; Bachacou, H.; Bachas, K.; Backes, M.; Backhaus, M.; Bagiacchi, P.; Bagnaia, P.; Bai, Y.; Bain, T.; Baines, J. T.; Baker, O. K.; Baldin, E. M.; Balek, P.; Balestri, T.; Balli, F.; Banas, E.; Banerjee, Sw.; Bannoura, A. A. E.; Bansil, H. S.; Barak, L.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnes, S. L.; Barnett, B. M.; Barnett, R. M.; Barnovska, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Basalaev, A.; Bassalat, A.; Basye, A.; Bates, R. L.; Batista, S. J.; Batley, J. R.; Battaglia, M.; Bauce, M.; Bauer, F.; Bawa, H. S.; Beacham, J. B.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, H. P.; Becker, K.; Becker, M.; Beckingham, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bednyakov, V. A.; Bee, C. P.; Beemster, L. J.; Beermann, T. A.; Begel, M.; Behr, J. K.; Belanger-Champagne, C.; Bell, W. H.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Benary, O.; Benchekroun, D.; Bender, M.; Bendtz, K.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez Garcia, J. A.; Benjamin, D. P.; Bensinger, J. R.; Bentvelsen, S.; Beresford, L.; Beretta, M.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Berghaus, F.; Beringer, J.; Bernard, C.; Bernard, N. R.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertolucci, F.; Bertsche, C.; Bertsche, D.; Besana, M. I.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Betancourt, C.; Bethke, S.; Bevan, A. J.; Bhimji, W.; Bianchi, R. M.; Bianchini, L.; Bianco, M.; Biebel, O.; Biedermann, D.; Bieniek, S. P.; Biglietti, M.; Bilbao De Mendizabal, J.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Biondi, S.; Black, C. W.; Black, J. E.; Black, K. M.; Blackburn, D.; Blair, R. E.; Blanchard, J.-B.; Blanco, J. E.; Blazek, T.; Bloch, I.; Blocker, C.; Blum, W.; Blumenschein, U.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boehler, M.; Bogaerts, J. A.; Bogavac, D.; Bogdanchikov, A. G.; Bohm, C.; Boisvert, V.; Bold, T.; Boldea, V.; Boldyrev, A. S.; Bomben, M.; Bona, M.; Boonekamp, M.; Borisov, A.; Borissov, G.; Borroni, S.; Bortfeldt, J.; Bortolotto, V.; Bos, K.; Boscherini, D.; Bosman, M.; Boudreau, J.; Bouffard, J.; Bouhova-Thacker, E. V.; Boumediene, D.; Bourdarios, C.; Bousson, N.; Boveia, A.; Boyd, J.; Boyko, I. R.; Bozic, I.; Bracinik, J.; Brandt, A.; Brandt, G.; Brandt, O.; Bratzler, U.; Brau, B.; Brau, J. E.; Braun, H. M.; Brazzale, S. F.; Breaden Madden, W. D.; Brendlinger, K.; Brennan, A. J.; Brenner, L.; Brenner, R.; Bressler, S.; Bristow, K.; Bristow, T. M.; Britton, D.; Britzger, D.; Brochu, F. M.; Brock, I.; Brock, R.; Bronner, J.; Brooijmans, G.; Brooks, T.; Brooks, W. K.; Brosamer, J.; Brost, E.; Brown, J.; Bruckman de Renstrom, P. A.; Bruncko, D.; Bruneliere, R.; Bruni, A.; Bruni, G.; Bruschi, M.; Bruscino, N.; Bryngemark, L.; Buanes, T.; Buat, Q.; Buchholz, P.; Buckley, A. G.; Buda, S. I.; Budagov, I. A.; Buehrer, F.; Bugge, L.; Bugge, M. K.; Bulekov, O.; Bullock, D.; Burckhart, H.; Burdin, S.; Burgard, C. D.; Burghgrave, B.; Burke, S.; Burmeister, I.; Busato, E.; Büscher, D.; Büscher, V.; Bussey, P.; Butler, J. M.; Butt, A. I.; Buttar, C. M.; Butterworth, J. M.; Butti, P.; Buttinger, W.; Buzatu, A.; Buzykaev, A. R.; Cabrera Urbán, S.; Caforio, D.; Cairo, V. M.; Cakir, O.; Calace, N.; Calafiura, P.; Calandri, A.; Calderini, G.; Calfayan, P.; Caloba, L. P.; Calvet, D.; Calvet, S.; Camacho Toro, R.; Camarda, S.; Camarri, P.; Cameron, D.; Caminal Armadans, R.; Campana, S.; Campanelli, M.; Campoverde, A.; Canale, V.; Canepa, A.; Cano Bret, M.; Cantero, J.; Cantrill, R.; Cao, T.; Capeans Garrido, M. D. M.; Caprini, I.; Caprini, M.; Capua, M.; Caputo, R.; Cardarelli, R.; Cardillo, F.; Carli, T.; Carlino, G.; Carminati, L.; Caron, S.; Carquin, E.; Carrillo-Montoya, G. D.; Carter, J. R.; Carvalho, J.; Casadei, D.; Casado, M. P.; Casolino, M.; Castaneda-Miranda, E.; Castelli, A.; Castillo Gimenez, V.; Castro, N. F.; Catastini, P.; Catinaccio, A.; Catmore, J. R.; Cattai, A.; Caudron, J.; Cavaliere, V.; Cavalli, D.; Cavalli-Sforza, M.; Cavasinni, V.; Ceradini, F.; Cerio, B. C.; Cerny, K.; Cerqueira, A. S.; Cerri, A.; Cerrito, L.; Cerutti, F.; Cerv, M.; Cervelli, A.; Cetin, S. A.; Chafaq, A.; Chakraborty, D.; Chalupkova, I.; Chang, P.; Chapman, J. D.; Charlton, D. G.; Chau, C. C.; Chavez Barajas, C. A.; Cheatham, S.; Chegwidden, A.; Chekanov, S.; Chekulaev, S. V.; Chelkov, G. A.; Chelstowska, M. A.; Chen, C.; Chen, H.; Chen, K.; Chen, L.; Chen, S.; Chen, X.; Chen, Y.; Cheng, H. C.; Cheng, Y.; Cheplakov, A.; Cheremushkina, E.; Cherkaoui El Moursli, R.; Chernyatin, V.; Cheu, E.; Chevalier, L.; Chiarella, V.; Chiarelli, G.; Chiodini, G.; Chisholm, A. S.; Chislett, R. T.; Chitan, A.; Chizhov, M. V.; Choi, K.; Chouridou, S.; Chow, B. K. B.; Christodoulou, V.; Chromek-Burckhart, D.; Chudoba, J.; Chuinard, A. J.; Chwastowski, J. J.; Chytka, L.; Ciapetti, G.; Ciftci, A. K.; Cinca, D.; Cindro, V.; Cioara, I. A.; Ciocio, A.; Cirotto, F.; Citron, Z. H.; Ciubancan, M.; Clark, A.; Clark, B. L.; Clark, P. J.; Clarke, R. N.; Cleland, W.; Clement, C.; Coadou, Y.; Cobal, M.; Coccaro, A.; Cochran, J.; Coffey, L.; Cogan, J. G.; Colasurdo, L.; Cole, B.; Cole, S.; Colijn, A. P.; Collot, J.; Colombo, T.; Compostella, G.; Conde Muiño, P.; Coniavitis, E.; Connell, S. H.; Connelly, I. A.; Consorti, V.; Constantinescu, S.; Conta, C.; Conti, G.; Conventi, F.; Cooke, M.; Cooper, B. D.; Cooper-Sarkar, A. M.; Cornelissen, T.; Corradi, M.; Corriveau, F.; Corso-Radu, A.; Cortes-Gonzalez, A.; Cortiana, G.; Costa, G.; Costa, M. J.; Costanzo, D.; Côté, D.; Cottin, G.; Cowan, G.; Cox, B. E.; Cranmer, K.; Cree, G.; Crépé-Renaudin, S.; Crescioli, F.; Cribbs, W. A.; Crispin Ortuzar, M.; Cristinziani, M.; Croft, V.; Crosetti, G.; Cuhadar Donszelmann, T.; Cummings, J.; Curatolo, M.; Cuthbert, C.; Czirr, H.; Czodrowski, P.; D'Auria, S.; D'Onofrio, M.; Da Cunha Sargedas De Sousa, M. J.; Da Via, C.; Dabrowski, W.; Dafinca, A.; Dai, T.; Dale, O.; Dallaire, F.; Dallapiccola, C.; Dam, M.; Dandoy, J. R.; Dang, N. P.; Daniells, A. C.; Danninger, M.; Dano Hoffmann, M.; Dao, V.; Darbo, G.; Darmora, S.; Dassoulas, J.; Dattagupta, A.; Davey, W.; David, C.; Davidek, T.; Davies, E.; Davies, M.; Davison, P.; Davygora, Y.; Dawe, E.; Dawson, I.; Daya-Ishmukhametova, R. K.; De, K.; de Asmundis, R.; De Benedetti, A.; De Castro, S.; De Cecco, S.; De Groot, N.; de Jong, P.; De la Torre, H.; De Lorenzi, F.; De Pedis, D.; De Salvo, A.; De Sanctis, U.; De Santo, A.; De Vivie De Regie, J. B.; Dearnaley, W. J.; Debbe, R.; Debenedetti, C.; Dedovich, D. V.; Deigaard, I.; Del Peso, J.; Del Prete, T.; Delgove, D.; Deliot, F.; Delitzsch, C. M.; Deliyergiyev, M.; Dell'Acqua, A.; Dell'Asta, L.; Dell'Orso, M.; Della Pietra, M.; della Volpe, D.; Delmastro, M.; Delsart, P. A.; Deluca, C.; DeMarco, D. A.; Demers, S.; Demichev, M.; Demilly, A.; Denisov, S. P.; Derendarz, D.; Derkaoui, J. E.; Derue, F.; Dervan, P.; Desch, K.; Deterre, C.; Deviveiros, P. O.; Dewhurst, A.; Dhaliwal, S.; Di Ciaccio, A.; Di Ciaccio, L.; Di Domenico, A.; Di Donato, C.; Di Girolamo, A.; Di Girolamo, B.; Di Mattia, A.; Di Micco, B.; Di Nardo, R.; Di Simone, A.; Di Sipio, R.; Di Valentino, D.; Diaconu, C.; Diamond, M.; Dias, F. A.; Diaz, M. A.; Diehl, E. B.; Dietrich, J.; Diglio, S.; Dimitrievska, A.; Dingfelder, J.; Dita, P.; Dita, S.; Dittus, F.; Djama, F.; Djobava, T.; Djuvsland, J. I.; do Vale, M. A. B.; Dobos, D.; Dobre, M.; Doglioni, C.; Dohmae, T.; Dolejsi, J.; Dolezal, Z.; Dolgoshein, B. A.; Donadelli, M.; Donati, S.; Dondero, P.; Donini, J.; Dopke, J.; Doria, A.; Dova, M. T.; Doyle, A. T.; Drechsler, E.; Dris, M.; Dubreuil, E.; Duchovni, E.; Duckeck, G.; Ducu, O. A.; Duda, D.; Dudarev, A.; Duflot, L.; Duguid, L.; Dührssen, M.; Dunford, M.; Duran Yildiz, H.; Düren, M.; Durglishvili, A.; Duschinger, D.; Dyndal, M.; Eckardt, C.; Ecker, K. M.; Edgar, R. C.; Edson, W.; Edwards, N. C.; Ehrenfeld, W.; Eifert, T.; Eigen, G.; Einsweiler, K.; Ekelof, T.; El Kacimi, M.; Ellert, M.; Elles, S.; Ellinghaus, F.; Elliot, A. A.; Ellis, N.; Elmsheuser, J.; Elsing, M.; Emeliyanov, D.; Enari, Y.; Endner, O. C.; Endo, M.; Erdmann, J.; Ereditato, A.; Ernis, G.; Ernst, J.; Ernst, M.; Errede, S.; Ertel, E.; Escalier, M.; Esch, H.; Escobar, C.; Esposito, B.; Etienvre, A. I.; Etzion, E.; Evans, H.; Ezhilov, A.; Fabbri, L.; Facini, G.; Fakhrutdinov, R. M.; Falciano, S.; Falla, R. J.; Faltova, J.; Fang, Y.; Fanti, M.; Farbin, A.; Farilla, A.; Farooque, T.; Farrell, S.; Farrington, S. M.; Farthouat, P.; Fassi, F.; Fassnacht, P.; Fassouliotis, D.; Faucci Giannelli, M.; Favareto, A.; Fayard, L.; Federic, P.; Fedin, O. L.; Fedorko, W.; Feigl, S.; Feligioni, L.; Feng, C.; Feng, E. J.; Feng, H.; Fenyuk, A. B.; Feremenga, L.; Fernandez Martinez, P.; Fernandez Perez, S.; Ferrando, J.; Ferrari, A.; Ferrari, P.; Ferrari, R.; Ferreira de Lima, D. E.; Ferrer, A.; Ferrere, D.; Ferretti, C.; Ferretto Parodi, A.; Fiascaris, M.; Fiedler, F.; Filipčič, A.; Filipuzzi, M.; Filthaut, F.; Fincke-Keeler, M.; Finelli, K. D.; Fiolhais, M. C. N.; Fiorini, L.; Firan, A.; Fischer, A.; Fischer, C.; Fischer, J.; Fisher, W. C.; Fitzgerald, E. A.; Flaschel, N.; Fleck, I.; Fleischmann, P.; Fleischmann, S.; Fletcher, G. T.; Fletcher, G.; Fletcher, R. R. M.; Flick, T.; Floderus, A.; Flores Castillo, L. R.; Flowerdew, M. J.; Formica, A.; Forti, A.; Fournier, D.; Fox, H.; Fracchia, S.; Francavilla, P.; Franchini, M.; Francis, D.; Franconi, L.; Franklin, M.; Frate, M.; Fraternali, M.; Freeborn, D.; French, S. T.; Friedrich, F.; Froidevaux, D.; Frost, J. A.; Fukunaga, C.; Fullana Torregrosa, E.; Fulsom, B. G.; Fusayasu, T.; Fuster, J.; Gabaldon, C.; Gabizon, O.; Gabrielli, A.; Gabrielli, A.; Gach, G. P.; Gadatsch, S.; Gadomski, S.; Gagliardi, G.; Gagnon, P.; Galea, C.; Galhardo, B.; Gallas, E. J.; Gallop, B. J.; Gallus, P.; Galster, G.; Gan, K. K.; Gao, J.; Gao, Y.; Gao, Y. S.; Garay Walls, F. M.; Garberson, F.; García, C.; García Navarro, J. E.; Garcia-Sciveres, M.; Gardner, R. W.; Garelli, N.; Garonne, V.; Gatti, C.; Gaudiello, A.; Gaudio, G.; Gaur, B.; Gauthier, L.; Gauzzi, P.; Gavrilenko, I. L.; Gay, C.; Gaycken, G.; Gazis, E. N.; Ge, P.; Gecse, Z.; Gee, C. N. P.; Geich-Gimbel, Ch.; Geisler, M. P.; Gemme, C.; Genest, M. H.; Gentile, S.; George, M.; George, S.; Gerbaudo, D.; Gershon, A.; Ghasemi, S.; Ghazlane, H.; Giacobbe, B.; Giagu, S.; Giangiobbe, V.; Giannetti, P.; Gibbard, B.; Gibson, S. M.; Gilchriese, M.; Gillam, T. P. S.; Gillberg, D.; Gilles, G.; Gingrich, D. M.; Giokaris, N.; Giordani, M. P.; Giorgi, F. M.; Giorgi, F. M.; Giraud, P. F.; Giromini, P.; Giugni, D.; Giuliani, C.; Giulini, M.; Gjelsten, B. K.; Gkaitatzis, S.; Gkialas, I.; Gkougkousis, E. L.; Gladilin, L. K.; Glasman, C.; Glatzer, J.; Glaysher, P. C. F.; Glazov, A.; Goblirsch-Kolb, M.; Goddard, J. R.; Godlewski, J.; Goldfarb, S.; Golling, T.; Golubkov, D.; Gomes, A.; Gonçalo, R.; Goncalves Pinto Firmino Da Costa, J.; Gonella, L.; González de la Hoz, S.; Gonzalez Parra, G.; Gonzalez-Sevilla, S.; Goossens, L.; Gorbounov, P. A.; Gordon, H. A.; Gorelov, I.; Gorini, B.; Gorini, E.; Gorišek, A.; Gornicki, E.; Goshaw, A. T.; Gössling, C.; Gostkin, M. I.; Goujdami, D.; Goussiou, A. G.; Govender, N.; Gozani, E.; Grabas, H. M. X.; Graber, L.; Grabowska-Bold, I.; Gradin, P. O. J.; Grafström, P.; Grahn, K.-J.; Gramling, J.; Gramstad, E.; Grancagnolo, S.; Gratchev, V.; Gray, H. M.; Graziani, E.; Greenwood, Z. D.; Grefe, C.; Gregersen, K.; Gregor, I. M.; Grenier, P.; Griffiths, J.; Grillo, A. A.; Grimm, K.; Grinstein, S.; Gris, Ph.; Grivaz, J.-F.; Grohs, J. P.; Grohsjean, A.; Gross, E.; Grosse-Knetter, J.; Grossi, G. C.; Grout, Z. J.; Guan, L.; Guenther, J.; Guescini, F.; Guest, D.; Gueta, O.; Guido, E.; Guillemin, T.; Guindon, S.; Gul, U.; Gumpert, C.; Guo, J.; Guo, Y.; Gupta, S.; Gustavino, G.; Gutierrez, P.; Gutierrez Ortiz, N. G.; Gutschow, C.; Guyot, C.; Gwenlan, C.; Gwilliam, C. B.; Haas, A.; Haber, C.; Hadavand, H. K.; Haddad, N.; Haefner, P.; Hageböck, S.; Hajduk, Z.; Hakobyan, H.; Haleem, M.; Haley, J.; Hall, D.; Halladjian, G.; Hallewell, G. D.; Hamacher, K.; Hamal, P.; Hamano, K.; Hamilton, A.; Hamity, G. N.; Hamnett, P. G.; Han, L.; Hanagaki, K.; Hanawa, K.; Hance, M.; Hanke, P.; Hanna, R.; Hansen, J. B.; Hansen, J. D.; Hansen, M. C.; Hansen, P. H.; Hara, K.; Hard, A. S.; Harenberg, T.; Hariri, F.; Harkusha, S.; Harrington, R. D.; Harrison, P. F.; Hartjes, F.; Hasegawa, M.; Hasegawa, Y.; Hasib, A.; Hassani, S.; Haug, S.; Hauser, R.; Hauswald, L.; Havranek, M.; Hawkes, C. M.; Hawkings, R. J.; Hawkins, A. D.; Hayashi, T.; Hayden, D.; Hays, C. P.; Hays, J. M.; Hayward, H. S.; Haywood, S. J.; Head, S. J.; Heck, T.; Hedberg, V.; Heelan, L.; Heim, S.; Heim, T.; Heinemann, B.; Heinrich, L.; Hejbal, J.; Helary, L.; Hellman, S.; Hellmich, D.; Helsens, C.; Henderson, J.; Henderson, R. C. W.; Heng, Y.; Hengler, C.; Henkelmann, S.; Henrichs, A.; Henriques Correia, A. M.; Henrot-Versille, S.; Herbert, G. H.; Hernández Jiménez, Y.; Herrberg-Schubert, R.; Herten, G.; Hertenberger, R.; Hervas, L.; Hesketh, G. G.; Hessey, N. P.; Hetherly, J. W.; Hickling, R.; Higón-Rodriguez, E.; Hill, E.; Hill, J. C.; Hiller, K. H.; Hillier, S. J.; Hinchliffe, I.; Hines, E.; Hinman, R. R.; Hirose, M.; Hirschbuehl, D.; Hobbs, J.; Hod, N.; Hodgkinson, M. C.; Hodgson, P.; Hoecker, A.; Hoeferkamp, M. R.; Hoenig, F.; Hohlfeld, M.; Hohn, D.; Holmes, T. R.; Homann, M.; Hong, T. M.; Hooft van Huysduynen, L.; Hopkins, W. H.; Horii, Y.; Horton, A. J.; Hostachy, J.-Y.; Hou, S.; Hoummada, A.; Howard, J.; Howarth, J.; Hrabovsky, M.; Hristova, I.; Hrivnac, J.; Hryn'ova, T.; Hrynevich, A.; Hsu, C.; Hsu, P. J.; Hsu, S.-C.; Hu, D.; Hu, Q.; Hu, X.; Huang, Y.; Hubacek, Z.; Hubaut, F.; Huegging, F.; Huffman, T. B.; Hughes, E. W.; Hughes, G.; Huhtinen, M.; Hülsing, T. A.; Huseynov, N.; Huston, J.; Huth, J.; Iacobucci, G.; Iakovidis, G.; Ibragimov, I.; Iconomidou-Fayard, L.; Ideal, E.; Idrissi, Z.; Iengo, P.; Igonkina, O.; Iizawa, T.; Ikegami, Y.; Ikematsu, K.; Ikeno, M.; Ilchenko, Y.; Iliadis, D.; Ilic, N.; Ince, T.; Introzzi, G.; Ioannou, P.; Iodice, M.; Iordanidou, K.; Ippolito, V.; Irles Quiles, A.; Isaksson, C.; Ishino, M.; Ishitsuka, M.; Ishmukhametov, R.; Issever, C.; Istin, S.; Iturbe Ponce, J. M.; Iuppa, R.; Ivarsson, J.; Iwanski, W.; Iwasaki, H.; Izen, J. M.; Izzo, V.; Jabbar, S.; Jackson, B.; Jackson, M.; Jackson, P.; Jaekel, M. R.; Jain, V.; Jakobs, K.; Jakobsen, S.; Jakoubek, T.; Jakubek, J.; Jamin, D. O.; Jana, D. K.; Jansen, E.; Jansky, R.; Janssen, J.; Janus, M.; Jarlskog, G.; Javadov, N.; Javůrek, T.; Jeanty, L.; Jejelava, J.; Jeng, G.-Y.; Jennens, D.; Jenni, P.; Jentzsch, J.; Jeske, C.; Jézéquel, S.; Ji, H.; Jia, J.; Jiang, Y.; Jiggins, S.; Jimenez Pena, J.; Jin, S.; Jinaru, A.; Jinnouchi, O.; Joergensen, M. D.; Johansson, P.; Johns, K. A.; Jon-And, K.; Jones, G.; Jones, R. W. L.; Jones, T. J.; Jongmanns, J.; Jorge, P. M.; Joshi, K. D.; Jovicevic, J.; Ju, X.; Jung, C. A.; Jussel, P.; Juste Rozas, A.; Kaci, M.; Kaczmarska, A.; Kado, M.; Kagan, H.; Kagan, M.; Kahn, S. J.; Kajomovitz, E.; Kalderon, C. W.; Kama, S.; Kamenshchikov, A.; Kanaya, N.; Kaneti, S.; Kantserov, V. A.; Kanzaki, J.; Kaplan, B.; Kaplan, L. S.; Kapliy, A.; Kar, D.; Karakostas, K.; Karamaoun, A.; Karastathis, N.; Kareem, M. J.; Karentzos, E.; Karnevskiy, M.; Karpov, S. N.; Karpova, Z. M.; Karthik, K.; Kartvelishvili, V.; Karyukhin, A. N.; Kashif, L.; Kass, R. D.; Kastanas, A.; Kataoka, Y.; Kato, C.; Katre, A.; Katzy, J.; Kawagoe, K.; Kawamoto, T.; Kawamura, G.; Kazama, S.; Kazanin, V. F.; Keeler, R.; Kehoe, R.; Keller, J. S.; Kempster, J. J.; Keoshkerian, H.; Kepka, O.; Kerševan, B. P.; Kersten, S.; Keyes, R. A.; Khalil-zada, F.; Khandanyan, H.; Khanov, A.; Kharlamov, A. G.; Khoo, T. J.; Khovanskiy, V.; Khramov, E.; Khubua, J.; Kido, S.; Kim, H. Y.; Kim, S. H.; Kim, Y. K.; Kimura, N.; Kind, O. M.; King, B. T.; King, M.; King, S. B.; Kirk, J.; Kiryunin, A. E.; Kishimoto, T.; Kisielewska, D.; Kiss, F.; Kiuchi, K.; Kivernyk, O.; Kladiva, E.; Klein, M. H.; Klein, M.; Klein, U.; Kleinknecht, K.; Klimek, P.; Klimentov, A.; Klingenberg, R.; Klinger, J. A.; Klioutchnikova, T.; Kluge, E.-E.; Kluit, P.; Kluth, S.; Knapik, J.; Kneringer, E.; Knoops, E. B. F. G.; Knue, A.; Kobayashi, A.; Kobayashi, D.; Kobayashi, T.; Kobel, M.; Kocian, M.; Kodys, P.; Koffas, T.; Koffeman, E.; Kogan, L. 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B.; Simak, V.; Simard, O.; Simic, Lj.; Simion, S.; Simioni, E.; Simmons, B.; Simon, D.; Sinervo, P.; Sinev, N. B.; Sioli, M.; Siragusa, G.; Sisakyan, A. N.; Sivoklokov, S. Yu.; Sjölin, J.; Sjursen, T. B.; Skinner, M. B.; Skottowe, H. P.; Skubic, P.; Slater, M.; Slavicek, T.; Slawinska, M.; Sliwa, K.; Smakhtin, V.; Smart, B. H.; Smestad, L.; Smirnov, S. Yu.; Smirnov, Y.; Smirnova, L. N.; Smirnova, O.; Smith, M. N. K.; Smith, R. W.; Smizanska, M.; Smolek, K.; Snesarev, A. A.; Snidero, G.; Snyder, S.; Sobie, R.; Socher, F.; Soffer, A.; Soh, D. A.; Sokhrannyi, G.; Solans, C. A.; Solar, M.; Solc, J.; Soldatov, E. Yu.; Soldevila, U.; Solodkov, A. A.; Soloshenko, A.; Solovyanov, O. V.; Solovyev, V.; Sommer, P.; Song, H. Y.; Soni, N.; Sood, A.; Sopczak, A.; Sopko, B.; Sopko, V.; Sorin, V.; Sosa, D.; Sosebee, M.; Sotiropoulou, C. L.; Soualah, R.; Soukharev, A. M.; South, D.; Sowden, B. C.; Spagnolo, S.; Spalla, M.; Spangenberg, M.; Spanò, F.; Spearman, W. R.; Sperlich, D.; Spettel, F.; Spighi, R.; Spigo, G.; Spiller, L. A.; Spousta, M.; Spreitzer, T.; St. Denis, R. D.; Stabile, A.; Staerz, S.; Stahlman, J.; Stamen, R.; Stamm, S.; Stanecka, E.; Stanescu, C.; Stanescu-Bellu, M.; Stanitzki, M. M.; Stapnes, S.; Starchenko, E. A.; Stark, J.; Staroba, P.; Starovoitov, P.; Staszewski, R.; Steinberg, P.; Stelzer, B.; Stelzer, H. J.; Stelzer-Chilton, O.; Stenzel, H.; Stewart, G. A.; Stillings, J. A.; Stockton, M. C.; Stoebe, M.; Stoicea, G.; Stolte, P.; Stonjek, S.; Stradling, A. R.; Straessner, A.; Stramaglia, M. E.; Strandberg, J.; Strandberg, S.; Strandlie, A.; Strauss, E.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Stroynowski, R.; Strubig, A.; Stucci, S. A.; Stugu, B.; Styles, N. A.; Su, D.; Su, J.; Subramaniam, R.; Succurro, A.; Sugaya, Y.; Suk, M.; Sulin, V. V.; Sultansoy, S.; Sumida, T.; Sun, S.; Sun, X.; Sundermann, J. E.; Suruliz, K.; Susinno, G.; Sutton, M. R.; Suzuki, S.; Svatos, M.; Swiatlowski, M.; Sykora, I.; Sykora, T.; Ta, D.; Taccini, C.; Tackmann, K.; Taenzer, J.; Taffard, A.; Tafirout, R.; Taiblum, N.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Takubo, Y.; Talby, M.; Talyshev, A. A.; Tam, J. Y. C.; Tan, K. G.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tannenwald, B. B.; Tannoury, N.; Tapprogge, S.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tashiro, T.; Tassi, E.; Tavares Delgado, A.; Tayalati, Y.; Taylor, F. E.; Taylor, G. N.; Taylor, P. T. E.; Taylor, W.; Teischinger, F. A.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Temple, D.; Ten Kate, H.; Teng, P. K.; Teoh, J. J.; Tepel, F.; Terada, S.; Terashi, K.; Terron, J.; Terzo, S.; Testa, M.; Teuscher, R. J.; Theveneaux-Pelzer, T.; Thomas, J. P.; Thomas-Wilsker, J.; Thompson, E. N.; Thompson, P. D.; Thompson, R. J.; Thompson, A. S.; Thomsen, L. A.; Thomson, E.; Thomson, M.; Thun, R. P.; Tibbetts, M. J.; Ticse Torres, R. E.; Tikhomirov, V. O.; Tikhonov, Yu. A.; Timoshenko, S.; Tiouchichine, E.; Tipton, P.; Tisserant, S.; Todome, K.; Todorov, T.; Todorova-Nova, S.; Tojo, J.; Tokár, S.; Tokushuku, K.; Tollefson, K.; Tolley, E.; Tomlinson, L.; Tomoto, M.; Tompkins, L.; Toms, K.; Torrence, E.; Torres, H.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Trefzger, T.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Tripiana, M. F.; Trischuk, W.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trovatelli, M.; True, P.; Truong, L.; Trzebinski, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C.-L.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsirintanis, N.; Tsiskaridze, S.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsuno, S.; Tsybychev, D.; Tudorache, A.; Tudorache, V.; Tuna, A. N.; Tupputi, S. A.; Turchikhin, S.; Turecek, D.; Turra, R.; Turvey, A. J.; Tuts, P. M.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Ueda, I.; Ueno, R.; Ughetto, M.; Ugland, M.; Ukegawa, F.; Unal, G.; Undrus, A.; Unel, G.; Ungaro, F. C.; Unno, Y.; Unverdorben, C.; Urban, J.; Urquijo, P.; Urrejola, P.; Usai, G.; Usanova, A.; Vacavant, L.; Vacek, V.; Vachon, B.; Valderanis, C.; Valencic, N.; Valentinetti, S.; Valero, A.; Valery, L.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; Van Den Wollenberg, W.; Van Der Deijl, P. C.; van der Geer, R.; van der Graaf, H.; van Eldik, N.; van Gemmeren, P.; Van Nieuwkoop, J.; van Vulpen, I.; van Woerden, M. C.; Vanadia, M.; Vandelli, W.; Vanguri, R.; Vaniachine, A.; Vannucci, F.; Vardanyan, G.; Vari, R.; Varnes, E. W.; Varol, T.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vazeille, F.; Vazquez Schroeder, T.; Veatch, J.; Veloce, L. M.; Veloso, F.; Velz, T.; Veneziano, S.; Ventura, A.; Ventura, D.; Venturi, M.; Venturi, N.; Venturini, A.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vest, A.; Vetterli, M. C.; Viazlo, O.; Vichou, I.; Vickey, T.; Vickey Boeriu, O. E.; Viehhauser, G. H. A.; Viel, S.; Vigne, R.; Villa, M.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinogradov, V. B.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vladoiu, D.; Vlasak, M.; Vogel, M.; Vokac, P.; Volpi, G.; Volpi, M.; von der Schmitt, H.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorobev, K.; Vos, M.; Voss, R.; Vossebeld, J. H.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Vuillermet, R.; Vukotic, I.; Vykydal, Z.; Wagner, P.; Wagner, W.; Wahlberg, H.; Wahrmund, S.; Wakabayashi, J.; Walder, J.; Walker, R.; Walkowiak, W.; Wang, C.; Wang, F.; Wang, H.; Wang, H.; Wang, J.; Wang, J.; Wang, K.; Wang, R.; Wang, S. M.; Wang, T.; Wang, T.; Wang, X.; Wanotayaroj, C.; Warburton, A.; Ward, C. P.; Wardrope, D. R.; Washbrook, A.; Wasicki, C.; Watkins, P. M.; Watson, A. T.; Watson, I. J.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, B. M.; Webb, S.; Weber, M. S.; Weber, S. W.; Webster, J. S.; Weidberg, A. R.; Weinert, B.; Weingarten, J.; Weiser, C.; Weits, H.; Wells, P. S.; Wenaus, T.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Wessels, M.; Wetter, J.; Whalen, K.; Wharton, A. M.; White, A.; White, M. J.; White, R.; White, S.; Whiteson, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiglesworth, C.; Wiik-Fuchs, L. A. M.; Wildauer, A.; Wilkens, H. G.; Williams, H. H.; Williams, S.; Willis, C.; Willocq, S.; Wilson, A.; Wilson, J. A.; Wingerter-Seez, I.; Winklmeier, F.; Winter, B. T.; Wittgen, M.; Wittkowski, J.; Wollstadt, S. J.; Wolter, M. W.; Wolters, H.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wozniak, K. W.; Wu, M.; Wu, M.; Wu, S. L.; Wu, X.; Wu, Y.; Wyatt, T. R.; Wynne, B. M.; Xella, S.; Xu, D.; Xu, L.; Yabsley, B.; Yacoob, S.; Yakabe, R.; Yamada, M.; Yamaguchi, D.; Yamaguchi, Y.; Yamamoto, A.; Yamamoto, S.; Yamanaka, T.; Yamauchi, K.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, H.; Yang, Y.; Yao, W.-M.; Yasu, Y.; Yatsenko, E.; Yau Wong, K. H.; Ye, J.; Ye, S.; Yeletskikh, I.; Yen, A. L.; Yildirim, E.; Yorita, K.; Yoshida, R.; Yoshihara, K.; Young, C.; Young, C. J. S.; Youssef, S.; Yu, D. R.; Yu, J.; Yu, J. M.; Yu, J.; Yuan, L.; Yuen, S. P. Y.; Yurkewicz, A.; Yusuff, I.; Zabinski, B.; Zaidan, R.; Zaitsev, A. M.; Zalieckas, J.; Zaman, A.; Zambito, S.; Zanello, L.; Zanzi, D.; Zeitnitz, C.; Zeman, M.; Zemla, A.; Zeng, Q.; Zengel, K.; Zenin, O.; Ženiš, T.; Zerwas, D.; Zhang, D.; Zhang, F.; Zhang, H.; Zhang, J.; Zhang, L.; Zhang, R.; Zhang, X.; Zhang, Z.; Zhao, X.; Zhao, Y.; Zhao, Z.; Zhemchugov, A.; Zhong, J.; Zhou, B.; Zhou, C.; Zhou, L.; Zhou, L.; Zhou, M.; Zhou, N.; Zhu, C. G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhukov, K.; Zibell, A.; Zieminska, D.; Zimine, N. I.; Zimmermann, C.; Zimmermann, S.; Zinonos, Z.; Zinser, M.; Ziolkowski, M.; Živković, L.; Zobernig, G.; Zoccoli, A.; zur Nedden, M.; Zurzolo, G.; Zwalinski, L.

    2015-11-01

    High transverse momentum jets produced in pp collisions at a centre of mass energy of 7 TeV are used to measure the transverse energy-energy correlation function and its associated azimuthal asymmetry. The data were recorded with the ATLAS detector at the LHC in the year 2011 and correspond to an integrated luminosity of 158 pb-1. The selection criteria demand the average transverse momentum of the two leading jets in an event to be larger than 250 GeV. The data at detector level are well described by Monte Carlo event generators. They are unfolded to the particle level and compared with theoretical calculations at next-to-leading-order accuracy. The agreement between data and theory is good and provides a precision test of perturbative Quantum Chromodynamics at large momentum transfers. From this comparison, the strong coupling constant given at the Z boson mass is determined to be αs (mZ) = 0.1173 ±0.0010(exp.)-0.0026+0.0065 (theo.).

  20. Correlation reflectometry at TEXTOR

    SciTech Connect

    Kraemer-Flecken, A.; Soldatov, S.; Vowinkel, B.; Mueller, P.

    2010-11-15

    In high temperature fusion plasmas the transport of energy and particles is commonly believed to be driven by turbulence. Turbulence quantities as correlation length and decorrelation time are important for the confinement properties of a plasma. Besides other diagnostics, correlation reflectometry has proven to be a suitable tool for the measurement of turbulence properties. At the medium sized Toroidal EXperiment for Technical Oriented Research (TEXTOR) the existing correlation reflectometry has been recently upgraded. A new reflectometer based on a microwave synthesizer has been developed and installed for the investigation of turbulence properties in a fusion plasma. Together with the existing reflectometer the measurement of radial correlation length and decorrelation time becomes available. Both reflectometers are computer controlled and allow to program individual frequency sequences and the duration of each frequency step. With the existing poloidal antenna array at {theta}=0 deg. and on top of the vacuum vessel, the system allows the measurement of radial correlation and poloidal correlations at the same time. First experiments have been performed and the results on the radial correlation length of density fluctuations in a fusion plasma are presented.

  1. A METHOD TO SEARCH FOR CORRELATIONS OF ULTRA-HIGH ENERGY COSMIC-RAY MASSES WITH THE LARGE-SCALE STRUCTURES IN THE LOCAL GALAXY DENSITY FIELD

    SciTech Connect

    Ivanov, A. A.

    2013-02-15

    One of the main goals of investigations using present and future giant extensive air shower (EAS) arrays is the mass composition of ultra-high energy cosmic rays (UHECRs). A new approach to the problem is presented, combining the analysis of arrival directions with the statistical test of the paired EAS samples. One of the ideas of the method is to search for possible correlations between UHECR masses and their separate sources; for instance, if there are two sources in different areas of the celestial sphere injecting different nuclei, but the fluxes are comparable so that arrival directions are isotropic, then the aim is to reveal a difference in the mass composition of cosmic-ray fluxes. The method is based on a non-parametric statistical test-the Wilcoxon signed-rank routine-which does not depend on the populations fitting any parameterized distributions. Two particular algorithms are proposed: first, using measurements of the depth of the EAS maximum position in the atmosphere; and second, relying on the age variance of air showers initiated by different primary particles. The formulated method is applied to the Yakutsk array data, in order to demonstrate the possibility of searching for a difference in average mass composition between the two UHECR sets, arriving particularly from the supergalactic plane and a complementary region.

  2. Investigation of possible correlation between α -particle preformation probability and energy levels for α emitters with 74 ≤Z ≤83

    NASA Astrophysics Data System (ADS)

    Ismail, M.; Adel, A.

    2014-12-01

    The preformation probability of an α cluster inside radioactive parent nuclei is investigated. The calculations are employed in the framework of the density-dependent cluster model for both even-even and odd-A isotopes with 74 ≤Z ≤83 . A realistic density-dependent nucleon-nucleon (N N ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The main effect of antisymmetrization under exchange of nucleons between the α and daughter nuclei has been included in the folding model through the finite-range exchange part of the N N interaction. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin approximation in combination with the Bohr-Sommerfeld quantization condition. We investigated the correlation between the α -particle preformation probability, Sα, and the energy levels of the parent nucleus for α emitters with atomic number 74 ≤Z ≤83 . Based on the similarity in the behavior of Sα with the neutron number for two nuclei, we try to predict or confirm the unknown or doubted nuclear spins and parities in this mass region.

  3. Surface energy approach and AFM verification of the (CF)n treated surface effect and its correlation with adhesion reduction in microvalves

    NASA Astrophysics Data System (ADS)

    Han, Jeahyeong; Yeom, Junghoon; Mensing, Glennys; Joe, Daniel; Masel, Richard I.; Shannon, Mark A.

    2009-08-01

    The purpose of this paper is to outline an approach that will determine the optimal surface pairs to use in a MEMS device with demonstrated stiction problems. The approach uses the contact angle and atomic force microscopy (AFM) pull-off measurements to predict adhesion at the solid-solid interface. The results are compared to microvalves that have been fabricated with different surfaces at the seat/membrane interface. For microfabricated mechanical devices with surfaces that touch or have a small gap distance, stiction can occur during fabrication or during use. Fabricating multiple devices with different surfaces to determine the lowest stiction can be costly and time consuming. Identifying the surface pair with the least amount of surface adhesion before fabrication can lead to a reduction in device failure due to stiction, and/or time it takes to find the lowest energy surfaces via trial and error. Surface energies are obtained using the van Oss equation based on the contact angle measurements, and surface energy can be used to show the relative adhesions between two surface pairs. An AFM pull-off test is performed using nano- and micro-sized tips to quantify the effect of the different surfaces on adhesion between the solid-solid surface pairs, including SiO2/PI, CFn/PI, CFn/SiO2 and CFn/CFn. The work of adhesion of the surface pairs is obtained using the Derjaguin-Muller-Toporotov (DMT) and Johnson-Kendall-Roberts (JKR) theories. The surfaces treated with a C4F8/Ar plasma to form a CFn coating showed the least amount of surface adhesion. The CFn surface treatment effects on adhesion are quantified and correlated with the reduction in the opening pressure of the microvalve whose interfaces are coated with a CFn film. The AFM pull-off test was more closely related to adhesive forces between the surfaces of the valves as seen in the opening pressure data. The adhesion calculation based on the contact angle measurements predicts the adhesion force with a similar

  4. Matrix elements of explicitly correlated Gaussian basis functions with arbitrary angular momentum

    NASA Astrophysics Data System (ADS)

    Joyce, Tennesse; Varga, Kálmán

    2016-05-01

    A new algorithm for calculating the Hamiltonian matrix elements with all-electron explicitly correlated Gaussian functions for quantum-mechanical calculations of atoms with arbitrary angular momentum is presented. The calculations are checked on several excited states of three and four electron systems. The presented formalism can be used as unified framework for high accuracy calculations of properties of small atoms and molecules.

  5. Energies of the first row atoms from quantum Monte Carlo.

    PubMed

    Brown, M D; Trail, J R; Ríos, P López; Needs, R J

    2007-06-14

    All-electron variational and diffusion quantum Monte Carlo calculations of the ground state energies of the first row atoms (from Li to Ne) are reported. The authors use trial wave functions of four types: single-determinant Slater-Jastrow wave functions, multideterminant Slater-Jastrow wave functions, single-determinant Slater-Jastrow wave functions with backflow transformations, and multideterminant Slater-Jastrow wave functions with backflow transformations. At the diffusion quantum Monte Carlo level and using their multideterminant Slater-Jastrow wave functions with backflow transformations, they recover 99% or more of the correlation energies for Li, Be, B, C, N, and Ne, 97% for O, and 98% for F. PMID:17581047

  6. Correlative microscopy.

    PubMed

    Loussert Fonta, Céline; Humbel, Bruno M

    2015-09-01

    In recent years correlative microscopy, combining the power and advantages of different imaging system, e.g., light, electrons, X-ray, NMR, etc., has become an important tool for biomedical research. Among all the possible combinations of techniques, light and electron microscopy, have made an especially big step forward and are being implemented in more and more research labs. Electron microscopy profits from the high spatial resolution, the direct recognition of the cellular ultrastructure and identification of the organelles. It, however, has two severe limitations: the restricted field of view and the fact that no live imaging can be done. On the other hand light microscopy has the advantage of live imaging, following a fluorescently tagged molecule in real time and at lower magnifications the large field of view facilitates the identification and location of sparse individual cells in a large context, e.g., tissue. The combination of these two imaging techniques appears to be a valuable approach to dissect biological events at a submicrometer level. Light microscopy can be used to follow a labelled protein of interest, or a visible organelle such as mitochondria, in time, then the sample is fixed and the exactly same region is investigated by electron microscopy. The time resolution is dependent on the speed of penetration and fixation when chemical fixatives are used and on the reaction time of the operator for cryo-fixation. Light microscopy can also be used to identify cells of interest, e.g., a special cell type in tissue or cells that have been modified by either transfections or RNAi, in a large population of non-modified cells. A further application is to find fluorescence labels in cells on a large section to reduce searching time in the electron microscope. Multiple fluorescence labelling of a series of sections can be correlated with the ultrastructure of the individual sections to get 3D information of the distribution of the marked proteins: array

  7. Correlation spectrometer

    DOEpatents

    Sinclair, Michael B.; Pfeifer, Kent B.; Flemming, Jeb H.; Jones, Gary D.; Tigges, Chris P.

    2010-04-13

    A correlation spectrometer can detect a large number of gaseous compounds, or chemical species, with a species-specific mask wheel. In this mode, the spectrometer is optimized for the direct measurement of individual target compounds. Additionally, the spectrometer can measure the transmission spectrum from a given sample of gas. In this mode, infrared light is passed through a gas sample and the infrared transmission signature of the gasses present is recorded and measured using Hadamard encoding techniques. The spectrometer can detect the transmission or emission spectra in any system where multiple species are present in a generally known volume.

  8. Alcohol mixed with energy drink use among U.S. 12th-grade students: Prevalence, correlates, and associations with unsafe driving

    PubMed Central

    Martz, Meghan E.; Patrick, Megan E.; Schulenberg, John E.

    2015-01-01

    Purpose The consumption of alcohol mixed with energy drinks (AmED) is a risky drinking behavior, most commonly studied using college samples. We know little about rates of AmED use and its associations with other risk behaviors, including unsafe driving, among high school students. This study examined the prevalence and correlates of AmED use among high school seniors in the United States. Methods Nationally representative analytic samples included 6,498 12th-grade students who completed Monitoring the Future surveys in 2012 and 2013. Focal measures included AmED use, sociodemographic characteristics, academic and social factors, other substance use, and unsafe driving (i.e., tickets/warnings and accidents) following alcohol consumption. Results Approximately one in four students (24.8%) reported AmED use during the past 12 months. Rates of AmED use were highest among males and White students. Using multivariable logistic regression models controlling for sociodemographic characteristics, results indicate that students who cut class, spent more evenings out for fun and recreation, and reported binge drinking, marijuana use, and illicit drug use had a greater likelihood of AmED use. AmED use was also associated with greater odds of alcohol-related unsafe driving, even after controlling for sociodemographic, academic, and social factors, and other substance use. Conclusions AmED use among 12th-grade students is common and associated with certain sociodemographic, academic, social, and substance use factors. AmED use is also related to alcohol-related unsafe driving, which is a serious public health concern. PMID:25907654

  9. Correlated color temperature tunability and energy transfer phenomenon in the NaBaBO3:Dy3+/Eu3+ phosphor for white light application

    NASA Astrophysics Data System (ADS)

    Zheng, Jianghui; Cheng, Qijin; Zheng, Cheng; Chen, Guo; Shi, Feng; Chen, Chao

    2015-08-01

    NaBa0.97-xBO3 0.03Dy3+, xEu3+(0 ≤ x ≤ 0.09) single-phase white phosphors with tunable correlated color temperature (CCT) were synthesized using a conventional solid state reaction method. The phase structure and luminescence properties of the as-prepared samples were investigated. The Dy3+, Eu3+ doped and Dy3+/Eu3+ co-doped NaBaBO3 phosphors excited by 361 nm show two blue and yellow emissions corresponding to the 4F9/2 → 6H15/2 and 4F9/2 → 6H13/2 transitions of Dy3+ ions and two red emissions due to the 5D0 → 4FJ (J = 1, 2) transitions of Eu3+ ions. Under 361-nm light excitation, the NaBa0.97-xBO3 0.03 Dy3+, xEu3+(0 ≤ x ≤ 0.09) phosphors feature a white light emitting property. Through the Commission Internationale de L'Eclairage (CIE) chromaticity analysis and CCT calculation, the CIE chromaticity coordinates of the emission light are all located in the white region and can be tuned from bluish white light to reddish white light when the Eu3+ concentration increases, and the CCT values of the obtained samples can vary from 5514.31 K to 8269.42 K. Furthermore, the energy transfer phenomenon from Dy3+ ions to Eu3+ ions in Dy3+/Eu3+ co-doped samples was also investigated. The results indicated that, through tuning the Eu3+ concentration of the NaBaBO3:Dy3+/Eu3+ phosphors, the NaBaBO3-based phosphor can act as a potential single-phase white emitting phosphor for the application in the near-ultraviolet (NUV) white light emitting diodes.

  10. Azimuthal correlations of projectile and target fragments in collisions between gold nuclei of energy 10.6 GeV per nucleon and emulsion nuclei

    SciTech Connect

    Abdurakhmanov, U. U.; Gulamov, K. G.; Zhokhova, S. I.; Lugovoi, V. V. Navotny, V. Sh. Chudakov, V. M.

    2008-03-15

    Intra-and intergroup azimuthal correlations of projectile and target fragments are found in collisions between gold and emulsion nuclei. The statistical significance of these correlations is high. The methodological distortions associated with the measurement errors are investigated in detail and are taken into account.

  11. Ortho-para nuclear-spin isomerization energies for all bound vibrational states of ditritium (T2) from non-Born-Oppenheimer variational calculations performed with explicitly correlated all-particle Gaussian functions

    NASA Astrophysics Data System (ADS)

    Kirnosov, Nikita; Sharkey, Keeper L.; Adamowicz, Ludwik

    2015-11-01

    Direct variational calculations, where the Born-Oppenheimer (BO) approximation is not assumed, are performed for all 26 bound rovibrational states corresponding to the lowest rotational excitation (i.e. the N = 1 states) of the tritium molecule (T2). The non-BO energies are used to determine the ortho-para isomerization energies. All-particle explicitly correlated Gaussian basis functions are employed in the calculations and over 11 000 Gaussians independently generated for each state are used. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated