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Sample records for two-electron reduced density

  1. Time-dependent reduced density matrix functional theory applied to laser-driven, correlated two-electron dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Brics, Martins; Kapoor, Varun; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Time-dependent density functional theory (TDDFT) with known and practicable exchange-correlation potentials does not capture highly correlated electron dynamics such as single-photon double ionization, autoionization, or nonsequential ionization. Time-dependent reduced density matrix functional theory (TDRDMFT) may remedy these problems. The key ingredients in TDRDMFT are the natural orbitals (NOs), i.e., the eigenfunctions of the one-body reduced density matrix (1-RDM), and the occupation numbers (OCs), i.e., the respective eigenvalues. The two-body reduced density matrix (2-RDM) is then expanded in NOs, and equations of motion for the NOs can be derived. If the expansion coefficients of the 2-RDM were known exactly, the problem at hand would be solved. In practice, approximations have to be made. We study the prospects of TDRDMFT following a top-down approach. We solve the exact two-electron time-dependent Schroedinger equation for a model Helium atom in intense laser fields in order to study highly correlated phenomena such as the population of autoionizing states or single-photon double ionization. From the exact wave function we calculate the exact NOs, OCs, the exact expansion coefficients of the 2-RDM, and the exact potentials in the equations of motion. In that way we can identify how many NOs and which level of approximations are necessary to capture such phenomena.

  2. Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

    International Nuclear Information System (INIS)

    Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.

    2011-01-01

    Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associated with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N 2 improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.

  3. N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

    International Nuclear Information System (INIS)

    Jeffcoat, David B.; DePrince, A. Eugene

    2014-01-01

    Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations

  4. N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

    Science.gov (United States)

    Jeffcoat, David B.; DePrince, A. Eugene

    2014-12-01

    Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM). We show that the indeterminacy of this expression can be removed through a constrained optimization that resembles the variational optimization of the ground-state 2-RDM subject to a set of known N-representability conditions. Electronic excitation energies can then be obtained by propagating the EOM for the 1-RDM and following the dipole moment after the system interacts with an oscillating external electric field. For simple systems with well-separated excited states whose symmetry differs from that of the ground state, excitation energies obtained from this method are comparable to those obtained from full configuration interaction computations. Although the optimized 2-RDM satisfies necessary N-representability conditions, the procedure cannot guarantee a unique mapping from the 1-RDM to the 2-RDM. This deficiency is evident in the mean-field-quality description of transitions to states of the same symmetry as the ground state, as well as in the inability of the method to describe Rabi oscillations.

  5. Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size.

    Science.gov (United States)

    Pelzer, Kenley; Greenman, Loren; Gidofalvi, Gergely; Mazziotti, David A

    2011-06-09

    Polyaromatic hydrocarbons (PAHs) are a class of organic molecules with importance in several branches of science, including medicine, combustion chemistry, and materials science. The delocalized π-orbital systems in PAHs require highly accurate electronic structure methods to capture strong electron correlation. Treating correlation in PAHs has been challenging because (i) traditional wave function methods for strong correlation have not been applicable since they scale exponentially in the number of strongly correlated orbitals, and (ii) alternative methods such as the density-matrix renormalization group and variational two-electron reduced density matrix (2-RDM) methods have not been applied beyond linear acene chains. In this paper we extend the earlier results from active-space variational 2-RDM theory [Gidofalvi, G.; Mazziotti, D. A. J. Chem. Phys. 2008, 129, 134108] to the more general two-dimensional arrangement of rings--acene sheets--to study the relationship between geometry and electron correlation in PAHs. The acene-sheet calculations, if performed with conventional wave function methods, would require wave function expansions with as many as 1.5 × 10(17) configuration state functions. To measure electron correlation, we employ several RDM-based metrics: (i) natural-orbital occupation numbers, (ii) the 1-RDM von Neumann entropy, (iii) the correlation energy per carbon atom, and (iv) the squared Frobenius norm of the cumulant 2-RDM. The results confirm a trend of increasing polyradical character with increasing molecular size previously observed in linear PAHs and reveal a corresponding trend in two-dimensional (arch-shaped) PAHs. Furthermore, in PAHs of similar size they show significant variations in correlation with geometry. PAHs with the strictly linear geometry (chains) exhibit more electron correlation than PAHs with nonlinear geometries (sheets).

  6. Local energy equation for two-electron atoms and relation between kinetic energy and electron densities

    International Nuclear Information System (INIS)

    March, N.H.

    2002-08-01

    In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density p(r) at the same point then emerges. The same approach is applied to the Hookean atom; in which the two electrons repel with Coulombic energy e 2 /r 12 , with r 12 the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (author)

  7. Variational and robust density fitting of four-center two-electron integrals in local metrics

    Science.gov (United States)

    Reine, Simen; Tellgren, Erik; Krapp, Andreas; Kjærgaard, Thomas; Helgaker, Trygve; Jansik, Branislav; Høst, Stinne; Salek, Paweł

    2008-09-01

    Density fitting is an important method for speeding up quantum-chemical calculations. Linear-scaling developments in Hartree-Fock and density-functional theories have highlighted the need for linear-scaling density-fitting schemes. In this paper, we present a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling. Results of fitting four-center two-electron integrals in the overlap and the attenuated Gaussian damped Coulomb metric are presented, and we conclude that density fitting can be performed in local metrics at little loss of chemical accuracy. We further propose to use this theory in linear-scaling density-fitting developments.

  8. Critical density for Landau damping in a two-electron-component plasma

    Energy Technology Data Exchange (ETDEWEB)

    Rupp, Constantin F.; López, Rodrigo A.; Araneda, Jaime A. [Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de Concepción, Concepción (Chile)

    2015-10-15

    The asymptotic evolution of an initial perturbation in a collisionless two-electron-component plasma with different temperatures is studied numerically. The transition between linear and nonlinear damping regimes is determined by slowly varying the density of the secondary electron-component using high-resolution Vlasov-Poisson simulations. It is shown that, for fixed amplitude perturbations, this transition behaves as a critical phenomenon with time scales and field amplitudes exhibiting power-law dependencies on the threshold density, similar to the critical amplitude behavior in a single-component plasma.

  9. Two-electron Rabi oscillations in real-time time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

    2014-01-01

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation

  10. Effective one-body potential of DFT plus correlated kinetic energy density for two-electron spherical model atoms

    International Nuclear Information System (INIS)

    March, N.H.; Ludena, Eduardo V.

    2004-01-01

    For three model problems concerning two-electron spin-compensated ground states with spherical density, the third-order linear homogeneous differential equation constructed for the determination of ρ(r) is used here in conjunction with the von Weizsacker functional to characterize the one-body potential of density functional theory (DFT). Correlated von Weizsacker-type terms are compared to the exact DFT functional

  11. Exact correlated kinetic energy related to the electron density for two-electron model atoms with harmonic confinement

    International Nuclear Information System (INIS)

    March, Norman H.; Akbari, Ali; Rubio, Angel

    2007-01-01

    For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed

  12. Correlated kinetic energy density functional of ground states of harmonically confined two-electron atoms for arbitrary interparticle interaction

    International Nuclear Information System (INIS)

    Amovilli, C; March, N H

    2012-01-01

    Utilizing the earlier work of Holas et al (2003 Phys. Lett. A 310 451) and the more recent contribution of Akbari et al (2009 Phys. Rev. A 80 032509), we construct an integral equation for the relative motion (RM) contribution t RM (r) to the correlated kinetic energy density for modelling two-electron atoms with harmonic confinement but arbitrary interparticle interaction. It is stressed that t RM = t RM [f(G)], where f(G) is the atomic scattering factor: the Fourier transform of the density ρ(r). As a simple illustrative example of this functional relation for the correlated kinetic energy density, the harmonic Moshinsky case is investigated, the scattering factor then having a Gaussian form. (paper)

  13. Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

    Science.gov (United States)

    Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M

    2016-10-11

    We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

  14. Wave functions and low-order density matrices for a class of two-electron 'artificial atoms' embracing Hookean and Moshinsky models

    International Nuclear Information System (INIS)

    Holas, A.; Howard, I.A.; March, N.H.

    2003-01-01

    A class of model two-electron 'artificial atoms' is proposed which embraces both Hookean and Moshinsky models. Particle densities and spinless first-order density matrices are obtained for this class of models. These quantities and the interacting system kinetic energy can be calculated using the ground-state solution of an explicit single-particle radial Schroedinger equation

  15. Two electron Rydberg states

    International Nuclear Information System (INIS)

    Cooke, W.E.

    1981-01-01

    This paper addresses the study of two-electron Rydberg atoms. With Multichannel Quantum Defect Theory (MQDT), there is a technique for characterizing a spectra in terms of a small number of parameters. A survey of some important effects specific to two-electon Rydberg states, using primarily the alkaline earth atoms for examples, is made. The remainder of the paper deals with a discussion of the electron-electron interaction, including some of the basic points of MQDT. Energy exchange between two electrons is also addressed

  16. Quantum Entanglement and Reduced Density Matrices

    Science.gov (United States)

    Purwanto, Agus; Sukamto, Heru; Yuwana, Lila

    2018-05-01

    We investigate entanglement and separability criteria of multipartite (n-partite) state by examining ranks of its reduced density matrices. Firstly, we construct the general formula to determine the criterion. A rank of origin density matrix always equals one, meanwhile ranks of reduced matrices have various ranks. Next, separability and entanglement criterion of multipartite is determined by calculating ranks of reduced density matrices. In this article we diversify multipartite state criteria into completely entangled state, completely separable state, and compound state, i.e. sub-entangled state and sub-entangledseparable state. Furthermore, we also shorten the calculation proposed by the previous research to determine separability of multipartite state and expand the methods to be able to differ multipartite state based on criteria above.

  17. Two-Electron Transfer Pathways.

    Science.gov (United States)

    Lin, Jiaxing; Balamurugan, D; Zhang, Peng; Skourtis, Spiros S; Beratan, David N

    2015-06-18

    The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through high barriers, where the probability for thermal population of oxidized or reduced bridge-localized states is very small, the electrons will tunnel from the donor (D) to acceptor (A), facilitated by bridge-mediated superexchange interactions. If the stable donor and acceptor redox states on D and A differ by two electrons, it is possible that the electrons will propagate coherently from D to A. While structure-function relations for single-electron superexchange in molecules are well established, strategies to manipulate the coherent flow of multiple electrons are largely unknown. In contrast to one-electron superexchange, two-electron superexchange involves both one- and two-electron virtual intermediate states, the number of virtual intermediates increases very rapidly with system size, and multiple classes of pathways interfere with one another. In the study described here, we developed simple superexchange models for two-electron transfer. We explored how the bridge structure and energetics influence multielectron superexchange, and we compared two-electron superexchange interactions to single-electron superexchange. Multielectron superexchange introduces interference between singly and doubly oxidized (or reduced) bridge virtual states, so that even simple linear donor-bridge-acceptor systems have pathway topologies that resemble those seen for one-electron superexchange through bridges with multiple parallel pathways. The simple model systems studied here exhibit a richness that is amenable to experimental exploration by manipulating the multiple pathways, pathway crosstalk, and changes in the number of donor and acceptor species. The features that emerge from these studies may assist in developing new strategies to deliver multiple

  18. Density-dependent lines of one- and two-electron ions in diagnostics of laboratory plasma. I. The rates of collision relaxation of excited levels

    Energy Technology Data Exchange (ETDEWEB)

    Shevelko, V P; Skobelev, I Yu; Vinogradov, A V [Lebedev Physical Institute, Academy of Sciences of the USSR, Moscow, USSR

    1977-01-01

    Plasma devices with inertial plasma confinement such as laser produced plasmas, exploding wires, plasma focus, etc., which have been rapidly developed during recent years., appear to be very intensive sources of spectral line radiation in far UV and X-ray regions. Analysis of this radiation provides a good tool for plasma diagnostics with very high electron densities up to 10/sup 22/cm/sup -3/. In this work, consisting of two parts, the authors consider the mechanism of the formation of spectral lines in hot and dense plasma. The key point for density diagnostics is the fact that for some ion levels the rate of collisional relaxation has the same order of magnitude as the radiative decay. Thus the intensities of spectral lines arising from these levels show a strong dependence on electron density which makes diagnostics possible. In this paper, emphasis is laid on the calculation of rates of transition between close ion levels induced by electron or ion impact, which usually gives the main contribution to the collisional relaxation constants. The influence of plasma polarization effects on the collision frequency in a dense plasma is also considered.

  19. Reduced-density-matrix theory and algebraic structures

    International Nuclear Information System (INIS)

    Kryachko, E.S.

    1978-01-01

    A survey of recent work on algebraic structures and reduced-density-matrix theory is presented. The approach leads to a method of classifying reduced density matrices and generalizes the notion of open and closed shells in many-body theory. 6 references

  20. Spin theory of the density functional: reduced matrices and density functions

    International Nuclear Information System (INIS)

    Pavlov, R.; Delchev, Y.; Pavlova, K.; Maruani, J.

    1993-01-01

    Expressions for the reduced matrices and density functions of N-fermion systems of arbitrary order s (1<=s<=N) are derived within the frame of rigorous spin approach to the density functional theory (DFT). Using the local-scale transformation method and taking into account the particle spin it is shown that the reduced matrices and density functions are functionals of the total one-fermion density. Similar dependence is found for the distribution density of s-particle aggregates. Generalization and applicability of DFT to the case of s-particle ensembles and aggregates is discussed. 14 refs

  1. Anorexia Reduces GFAP+ Cell Density in the Rat Hippocampus.

    Science.gov (United States)

    Reyes-Haro, Daniel; Labrada-Moncada, Francisco Emmanuel; Varman, Durairaj Ragu; Krüger, Janina; Morales, Teresa; Miledi, Ricardo; Martínez-Torres, Ataúlfo

    2016-01-01

    Anorexia nervosa is an eating disorder observed primarily in young women. The neurobiology of the disorder is unknown but recently magnetic resonance imaging showed a volume reduction of the hippocampus in anorexic patients. Dehydration-induced anorexia (DIA) is a murine model that mimics core features of this disorder, including severe weight loss due to voluntary reduction in food intake. The energy supply to the brain is mediated by astrocytes, but whether their density is compromised by anorexia is unknown. Thus, the aim of this study was to estimate GFAP+ cell density in the main regions of the hippocampus (CA1, CA2, CA3, and dentate gyrus) in the DIA model. Our results showed that GFAP+ cell density was significantly reduced (~20%) in all regions of the hippocampus, except in CA1. Interestingly, DIA significantly reduced the GFAP+ cells/nuclei ratio in CA2 (-23%) and dentate gyrus (-48%). The reduction of GFAP+ cell density was in agreement with a lower expression of GFAP protein. Additionally, anorexia increased the expression of the intermediate filaments vimentin and nestin. Accordingly, anorexia increased the number of reactive astrocytes in CA2 and dentate gyrus more than twofold. We conclude that anorexia reduces the hippocampal GFAP+ cell density and increases vimentin and nestin expression.

  2. Natural occupation numbers in two-electron quantum rings.

    Science.gov (United States)

    Tognetti, Vincent; Loos, Pierre-François

    2016-02-07

    Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

  3. Natural occupation numbers in two-electron quantum rings

    Energy Technology Data Exchange (ETDEWEB)

    Tognetti, Vincent, E-mail: vincent.tognetti@univ-rouen.fr [Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex (France); Loos, Pierre-François [Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)

    2016-02-07

    Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.

  4. Spectral function from Reduced Density Matrix Functional Theory

    Science.gov (United States)

    Romaniello, Pina; di Sabatino, Stefano; Berger, Jan A.; Reining, Lucia

    2015-03-01

    In this work we focus on the calculation of the spectral function, which determines, for example, photoemission spectra, from reduced density matrix functional theory. Starting from its definition in terms of the one-body Green's function we derive an expression for the spectral function that depends on the natural occupation numbers and on an effective energy which accounts for all the charged excitations. This effective energy depends on the two-body as well as higher-order density matrices. Various approximations to this expression are explored by using the exactly solvable Hubbard chains.

  5. Transition matrices and orbitals from reduced density matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    Etienne, Thibaud [Université de Lorraine – Nancy, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); CNRS, Théorie-Modélisation-Simulation, SRSMC, Boulevard des Aiguillettes 54506, Vandoeuvre-lès-Nancy (France); Unité de Chimie Physique Théorique et Structurale, Université de Namur, Rue de Bruxelles 61, 5000 Namur (Belgium)

    2015-06-28

    In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

  6. Possibility of Quantum Teleportation and the Reduced Density Matrix

    Institute of Scientific and Technical Information of China (English)

    朱红波; 曾谨言

    2001-01-01

    It is shown that only the maximally entangled two-particle (spin 1/2) states whose one-particle reduced density matrix is p (i) = (1/2)I2 can realize the teleportation of an arbitrary one-particle spin state. Based on this,to teleport an arbitrary k-particle spin state, one must prepare an N-particle entangled state whose k-particle (k < N) reduced density matrix has the structure 2-kI2k (I2k being the 2k × 2k identity matrix). The N-particle Greenberger-Horne-Zeilinger states cannot realize the teleportation of an arbitrary k-particle (N>k≥2) state,except for special states with only two components.

  7. Decay of autoionizing states in time-dependent density functional and reduced density matrix functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Kapoor, Varun; Brics, Martins; Bauer, Dieter [Institut fuer Physik, Universitaet Rostock, 18051 Rostock (Germany)

    2013-07-01

    Autoionizing states are inaccessible to time-dependent density functional theory (TDDFT) using known, adiabatic Kohn-Sham (KS) potentials. We determine the exact KS potential for a numerically exactly solvable model Helium atom interacting with a laser field that is populating an autoionizing state. The exact single-particle density of the population in the autoionizing state corresponds to that of the energetically lowest quasi-stationary state in the exact KS potential. We describe how this exact potential controls the decay by a barrier whose height and width allows for the density to tunnel out and decay with the same rate as in the ab initio time-dependent Schroedinger calculation. However, devising a useful exchange-correlation potential that is capable of governing such a scenario in general and in more complex systems is hopeless. As an improvement over TDDFT, time-dependent reduced density matrix functional theory has been proposed. We are able to obtain for the above described autoionization process the exact time-dependent natural orbitals (i.e., the eigenfunctions of the exact, time-dependent one-body reduced density matrix) and study the potentials that appear in the equations of motion for the natural orbitals and the structure of the two-body density matrix expanded in them.

  8. Reduced density matrix functional theory at finite temperature

    Energy Technology Data Exchange (ETDEWEB)

    Baldsiefen, Tim

    2012-10-15

    Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to

  9. Reduced density matrix functional theory at finite temperature

    International Nuclear Information System (INIS)

    Baldsiefen, Tim

    2012-10-01

    Density functional theory (DFT) is highly successful in many fields of research. There are, however, areas in which its performance is rather limited. An important example is the description of thermodynamical variables of a quantum system in thermodynamical equilibrium. Although the finite-temperature version of DFT (FT-DFT) rests on a firm theoretical basis and is only one year younger than its brother, groundstate DFT, it has been successfully applied to only a few problems. Because FT-DFT, like DFT, is in principle exact, these shortcomings can be attributed to the difficulties of deriving valuable functionals for FT-DFT. In this thesis, we are going to present an alternative theoretical description of quantum systems in thermal equilibrium. It is based on the 1-reduced density matrix (1RDM) of the system, rather than on its density and will rather cumbersomly be called finite-temperature reduced density matrix functional theory (FT-RDMFT). Its zero-temperature counterpart (RDMFT) proved to be successful in several fields, formerly difficult to address via DFT. These fields include, for example, the calculation of dissociation energies or the calculation of the fundamental gap, also for Mott insulators. This success is mainly due to the fact that the 1RDM carries more directly accessible ''manybody'' information than the density alone, leading for example to an exact description of the kinetic energy functional. This sparks the hope that a description of thermodynamical systems employing the 1RDM via FT-RDMFT can yield an improvement over FT-DFT. Giving a short review of RDMFT and pointing out difficulties when describing spin-polarized systems initiates our work. We then lay the theoretical framework for FT-RDMFT by proving the required Hohenberg-Kohn-like theorems, investigating and determining the domain of FT-RDMFT functionals and by deriving several properties of the exact functional. Subsequently, we present a perturbative method to iteratively construct

  10. Dissimilarities of reduced density matrices and eigenstate thermalization hypothesis

    Science.gov (United States)

    He, Song; Lin, Feng-Li; Zhang, Jia-ju

    2017-12-01

    We calculate various quantities that characterize the dissimilarity of reduced density matrices for a short interval of length ℓ in a two-dimensional (2D) large central charge conformal field theory (CFT). These quantities include the Rényi entropy, entanglement entropy, relative entropy, Jensen-Shannon divergence, as well as the Schatten 2-norm and 4-norm. We adopt the method of operator product expansion of twist operators, and calculate the short interval expansion of these quantities up to order of ℓ9 for the contributions from the vacuum conformal family. The formal forms of these dissimilarity measures and the derived Fisher information metric from contributions of general operators are also given. As an application of the results, we use these dissimilarity measures to compare the excited and thermal states, and examine the eigenstate thermalization hypothesis (ETH) by showing how they behave in high temperature limit. This would help to understand how ETH in 2D CFT can be defined more precisely. We discuss the possibility that all the dissimilarity measures considered here vanish when comparing the reduced density matrices of an excited state and a generalized Gibbs ensemble thermal state. We also discuss ETH for a microcanonical ensemble thermal state in a 2D large central charge CFT, and find that it is approximately satisfied for a small subsystem and violated for a large subsystem.

  11. Density dependence triggers runaway selection of reduced senescence.

    Directory of Open Access Journals (Sweden)

    Robert M Seymour

    2007-12-01

    Full Text Available In the presence of exogenous mortality risks, future reproduction by an individual is worth less than present reproduction to its fitness. Senescent aging thus results inevitably from transferring net fertility into younger ages. Some long-lived organisms appear to defy theory, however, presenting negligible senescence (e.g., hydra and extended lifespans (e.g., Bristlecone Pine. Here, we investigate the possibility that the onset of vitality loss can be delayed indefinitely, even accepting the abundant evidence that reproduction is intrinsically costly to survival. For an environment with constant hazard, we establish that natural selection itself contributes to increasing density-dependent recruitment losses. We then develop a generalized model of accelerating vitality loss for analyzing fitness optima as a tradeoff between compression and spread in the age profile of net fertility. Across a realistic spectrum of senescent age profiles, density regulation of recruitment can trigger runaway selection for ever-reducing senescence. This novel prediction applies without requirement for special life-history characteristics such as indeterminate somatic growth or increasing fecundity with age. The evolution of nonsenescence from senescence is robust to the presence of exogenous adult mortality, which tends instead to increase the age-independent component of vitality loss. We simulate examples of runaway selection leading to negligible senescence and even intrinsic immortality.

  12. Reduced bone mineral density in Chinese children with phenylketonuria.

    Science.gov (United States)

    Wang, Kundi; Shen, Ming; Li, Honglei; Li, Xiaowen; He, Chun

    2017-05-24

    Phenylketonuria (PKU) is an autosomal recessive metabolic disorder. Dietary control of classic PKU needs restriction of natural proteins. The diet results in unbalanced nutrition, which might affect the physical development of the patients. Our aim was to evaluate bone mineral density (BMD) in children with PKU. To investigate the BMD of children with PKU, 41 children with PKU and 64 healthy controls were recruited (all 3-4 years of age). Body weight and height, BMD, Phe blood levels, thyroid function, calcium, phosphorus, iron metabolism markers, and vitamin D3 were measured. Body height and BMD of patients were lower than in controls. The BMD of controls was positively associated with age, body weight and height. In patients, BMD was positively associated with body weight. There was no correlation between Phe blood levels and BMD in patients. Blood levels of alkaline phosphatase were higher in patients compared to controls. Blood calcium levels were higher in 4-year-old patients, while the body weight was lower compared to controls. Thyroid function, iron metabolism markers, vitamin D3 levels and IGF-1 levels were normal. Reduced BMD was observed in children with phenylketonuria, but the exact reasons for this remain to be elucidated.

  13. Reduced density-matrix functional theory: Correlation and spectroscopy.

    Science.gov (United States)

    Di Sabatino, S; Berger, J A; Reining, L; Romaniello, P

    2015-07-14

    In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fillings as test systems. This allows us to analyze the underlying physics and to elucidate the origin of the observed trends. For comparison, we also report the results of the GW approximation, where the self-energy functional is approximated, but no further hypothesis is made concerning the approximations of the observables. In particular, we focus on the atomic limit, where the two sites of the dimer are pulled apart and electrons localize on either site with equal probability, unless a small perturbation is present: this is the regime of strong electron correlation. In this limit, using the Hubbard dimer at 1/2 filling with or without a spin-symmetry-broken ground state allows us to explore how degeneracies and spin-symmetry breaking are treated in RDMFT. We find that, within the used approximations, neither in RDMFT nor in GW, the signature of strong correlation is present, when looking at the removal/addition energies and spectral function from the spin-singlet ground state, whereas both give the exact result for the spin-symmetry broken case. Moreover, we show how the spectroscopic properties change from one spin structure to the other.

  14. Spectroscopy of two-electron atoms

    International Nuclear Information System (INIS)

    Desesquelles, J.

    1988-01-01

    Spectroscopy of heliumlike ions is discussed putting emphasis on mid and high Z atoms. Experimental aspects of ion charge, excitation production, clean spectra, and precise wavelength measurement are detailed. Recent results obtained at several laboratories including Lyon, Argonne, Notre-Dame, Oxford, Berkeley, Darmstadt, Paris, are used to test the QED contributions and higher order relativistic corrections to two-electron atom energies. (orig.)

  15. Timing analysis of two-electron photoemission

    International Nuclear Information System (INIS)

    Kheifets, A S; Ivanov, I A; Bray, Igor

    2011-01-01

    We predict a significant delay of two-electron photoemission from the helium atom after absorption of an attosecond XUV pulse. We establish this delay by solving the time-dependent Schroedinger equation and by subsequently tracing the field-free evolution of the two-electron wave packet. This delay can also be related to the energy derivative of the phase of the complex double-photoionization (DPI) amplitude which we evaluate by using the convergent close-coupling method. Our observations indicate that future attosecond time delay measurements on DPI of He can provide information on the absolute quantum phase and elucidate various mechanisms of this strongly correlated ionization process. (fast track communication)

  16. Stark shifting two-electron quantum dot

    International Nuclear Information System (INIS)

    Dineykhan, M.; Zhaugasheva, S.A.; Duysebaeva, K.S.

    2003-01-01

    Advances in modern technology make it possible to create semiconducting nano-structures (quantum dot) in which a finite number of electrons are 'captured' in a bounded volume. A quantum dot is associated with a quantum well formed at the interface, between two finite-size semiconductors owing to different positions of the forbidden gaps on the energy scale in these semiconductors. The possibility of monitoring and controlling the properties of quantum dots attracts considerable attention to these objects, as a new elemental basis for future generations of computers. The quantum-mechanical effects and image potential play a significant role in the description of the formation mechanism quantum dot, and determined the confinement potential in a two-electron quantum dot only for the spherical symmetric case. In the present talk, we considered the formation dynamics of two-electron quantum dot with violation of spherical symmetry. So, we have standard Stark potential. The energy spectrum two-electron quantum dot were calculated. Usually Stark interactions determined the tunneling phenomena between quantum dots

  17. Cyclic Oxidation of High Mo, Reduced Density Superalloys

    Directory of Open Access Journals (Sweden)

    James L. Smialek

    2015-11-01

    Full Text Available Cyclic oxidation was characterized as part of a statistically designed, 12-alloy compositional study of 2nd generation single crystal superalloys as part of a broader study to co-optimize density, creep strength, and cyclic oxidation. The primary modification was a replacement of 5 wt. % W by 7% or 12% Mo for density reductions of 2%–7%. Compositions at two levels of Mo, Cr, Co, and Re were produced, along with a midpoint composition. Initially, polycrystalline vacuum induction samples were screened in 1100 °C cyclic furnace tests using 1 h cycles for 200 h. The behavior was primarily delimited by Cr content, producing final weight changes of −40 mg/cm2 to −10 mg/cm2 for 0% Cr alloys and −2 mg/cm2 to +1 mg/cm2 for 5% Cr alloys. Accordingly, a multiple linear regression fit yielded an equation showing a strong positive Cr effect and lesser negative effects of Co and Mo. The results for 5% Cr alloys compare well to −1 mg/cm2, and +0.5 mg/cm2 for Rene′ N4 and Rene′ N5 (or Rene′ N6, respectively. Scale phases commonly identified were Al2O3, NiAl2O4, NiTa2O6, and NiO, with (Ni,CoMoO4 found only on the least resistant alloys having 0% Cr and 12% Mo. Scale microstructures were complex and reflected variations in the regional spallation history. Large faceted NiO grains and fine NiTa2O6 particles distributed along NiAl2O4 grain boundaries were typical distinctive features. NiMoO4 formation, decomposition, and volatility occurred for a few high Mo compositions. A creep, density, phase stability, and oxidation balanced 5% Cr, 10% Co, 7% Mo, and 3% Re alloy was selected to be taken forward for more extensive evaluations in single crystal form.

  18. Reduced rearing density increases postrelease migration success of Atlantic salmon (Salmo salar) smolts

    DEFF Research Database (Denmark)

    Larsen, Martin Hage; Johnsson, Jörgen I; Näslund, Joacim

    2016-01-01

    during rearing in the hatchery. However, individuals reared at reduced density had less eroded dorsal fins and opercula relative to those from the high-density treatment. In the stream, the downstream migration success was 16% higher for fish reared at reduced density than for conspecifics kept at high-density......The overall aim of this study was to investigate the effect of rearing density on the post-release survival of Atlantic salmon (Salmo salar) smolts during seaward migration. Fish were either reared at conventional hatchery density or at one-third of conventional density. Three hundred one-year old...... smolts from each density treatment were individually tagged with passive integrated transponder (PIT) tags and released 3.2 km upstream of a stationary antenna array in a natural stream. There were no significant differences in length, body mass, or condition between fish from the two density treatments...

  19. Increased consumer density reduces the strength of neighborhood effects in a model system.

    Science.gov (United States)

    Merwin, Andrew C; Underwood, Nora; Inouye, Brian D

    2017-11-01

    An individual's susceptibility to attack can be influenced by conspecific and heterospecifics neighbors. Predicting how these neighborhood effects contribute to population-level processes such as competition and evolution requires an understanding of how the strength of neighborhood effects is modified by changes in the abundances of both consumers and neighboring resource species. We show for the first time that consumer density can interact with the density and frequency of neighboring organisms to determine the magnitude of neighborhood effects. We used the bean beetle, Callosobruchus maculatus, and two of its host beans, Vigna unguiculata and V. radiata, to perform a response-surface experiment with a range of resource densities and three consumer densities. At low beetle density, damage to beans was reduced with increasing conspecific density (i.e., resource dilution) and damage to the less preferred host, V. unguiculata, was reduced with increasing V. radiata frequency (i.e., frequency-dependent associational resistance). As beetle density increased, however, neighborhood effects were reduced; at the highest beetle densities neither focal nor neighboring resource density nor frequency influenced damage. These findings illustrate the importance of consumer density in mediating indirect effects among resources, and suggest that accounting for consumer density may improve our ability to predict population-level outcomes of neighborhood effects and our use of them in applications such as mixed-crop pest management. © 2017 by the Ecological Society of America.

  20. Multivariate density estimation using dimension reducing information and tail flattening transformations for truncated or censored data

    DEFF Research Database (Denmark)

    Buch-Kromann, Tine; Nielsen, Jens

    2012-01-01

    This paper introduces a multivariate density estimator for truncated and censored data with special emphasis on extreme values based on survival analysis. A local constant density estimator is considered. We extend this estimator by means of tail flattening transformation, dimension reducing prior...

  1. Comparison of three methods to reduce energy density: effects on daily energy intake

    OpenAIRE

    Williams, Rachel A.; Roe, Liane S.; Rolls, Barbara J.

    2013-01-01

    Reductions in food energy density can decrease energy intake, but it is not known if the effects depend on the way that energy density is reduced. We investigated whether three methods of reducing energy density (decreasing fat, increasing fruit and vegetables, and adding water) differed in their effects on energy intake across the day. In a crossover design, 59 adults ate breakfast, lunch, and dinner in the laboratory once a week for four weeks. Across conditions, the entrées were either sta...

  2. Kohn–Sham exchange-correlation potentials from second-order reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Cuevas-Saavedra, Rogelio; Staroverov, Viktor N., E-mail: vstarove@uwo.ca [Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7 (Canada); Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)

    2015-12-28

    We describe a practical algorithm for constructing the Kohn–Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn–Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous results in finite basis sets. The approach can also be used to separate approximately the exchange and correlation potentials for a many-electron system for which the reduced density matrix is known. The algorithm is implemented for configuration-interaction wave functions and its performance is illustrated with numerical examples.

  3. Using public health and community partnerships to reduce density of alcohol outlets.

    Science.gov (United States)

    Jernigan, David H; Sparks, Michael; Yang, Evelyn; Schwartz, Randy

    2013-04-11

    Excessive alcohol use causes approximately 80,000 deaths in the United States each year. The Guide to Community Preventive Services recommends reducing the density of alcohol outlets - the number of physical locations in which alcoholic beverages are available for purchase either per area or per population - through the use of regulatory authority as an effective strategy for reducing excessive alcohol consumption and related harms. We briefly review the research on density of alcohol outlets and public health and describe the powers localities have to influence alcohol outlet density. We summarize Regulating Alcohol Outlet Density: An Action Guide, which describes steps that local communities can take to reduce outlet density and the key competencies and resources of state and local health departments. These include expertise in public health surveillance and evaluation methods, identification and tracking of outcome measures, geographic information systems (GIS) mapping, community planning and development of multisector efforts, and education of community leaders and policy makers. We illustrate the potential for partnerships between public health agencies and local communities by presenting a contemporary case study from Omaha, Nebraska. Public health agencies have a vital and necessary role to play in efforts to reduce alcohol outlet density. They are often unaware of the potential of this strategy and have strong potential partners in the thousands of community coalitions nationwide that are focused on reducing alcohol-related problems.

  4. Comparison of three methods to reduce energy density. Effects on daily energy intake.

    Science.gov (United States)

    Williams, Rachel A; Roe, Liane S; Rolls, Barbara J

    2013-07-01

    Reductions in food energy density can decrease energy intake, but it is not known if the effects depend on the way that energy density is reduced. We investigated whether three methods of reducing energy density (decreasing fat, increasing fruit and vegetables, and adding water) differed in their effects on energy intake across the day. In a crossover design, 59 adults ate breakfast, lunch, and dinner in the laboratory once a week for 4 weeks. Across conditions, the entrées were either standard in energy density or were reduced in energy density by 20% using one of the three methods. Each meal included a manipulated entrée along with unmanipulated side dishes, and all foods were consumed ad libitum. Reducing the energy density of entrées significantly decreased daily energy intake compared to standard entrées (mean intake 2667 ± 77 kcal/day; 11,166 ± 322 kJ/day). The mean decrease was 396 ± 44 kcal/day (1658 ± 184 kJ/day) when fat was reduced, 308 ± 41 kcal/day (1290 ± 172 kJ/day) when fruit and vegetables were increased, and 230 ± 35 kcal/day (963 ± 147 kJ/day) when water was added. Daily energy intake was lower when fat was decreased compared to the other methods. These findings indicate that a variety of diet compositions can be recommended to reduce overall dietary energy density in order to moderate energy intake. Copyright © 2013 Elsevier Ltd. All rights reserved.

  5. Reduced one-body density matrix of Tonks–Girardeau gas at finite temperature

    International Nuclear Information System (INIS)

    Fu Xiao-Chen; Hao Ya-Jiang

    2015-01-01

    With thermal Bose–Fermi mapping method, we investigate the Tonks–Girardeau gas at finite temperature. It is shown that at low temperature, the Tonks gas displays the Fermi-like density profiles, and with the increase in temperature, the Tonks gas distributes in wider region. The reduced one-body density matrix is diagonal dominant in the whole temperature region, and the off-diagonal elements shall vanish rapidly with the deviation from the diagonal part at high temperature. (paper)

  6. Quantum entanglement and thermal reduced density matrices in fermion and spin systems on ladders

    International Nuclear Information System (INIS)

    Chen, Xiao; Fradkin, Eduardo

    2013-01-01

    Numerical studies of the reduced density matrix of a gapped spin-1/2 Heisenberg antiferromagnet on a two-leg ladder find that it has the same form as the Gibbs density matrix of a gapless spin-1/2 Heisenberg antiferromagnetic chain at a finite temperature determined by the spin gap of the ladder. We investigate this interesting result by considering a model of free fermions on a two-leg ladder (gapped by the inter-chain tunneling operator) and in spin systems on a ladder with a gapped ground state using exact solutions and several controlled approximations. We calculate the reduced density matrix and the entanglement entropy for a leg of the ladder (i.e. a cut made between the chains). In the fermionic system we find the exact form of the reduced density matrix for one of the chains and determine the entanglement spectrum explicitly. Here we find that in the weak tunneling limit of the ladder the entanglement entropy of one chain of the gapped ladder has a simple and universal form dictated by conformal invariance. In the case of the spin system, we consider the strong coupling limit by using perturbation theory and get the reduced density matrix by the Schmidt decomposition. The entanglement entropies of a general gapped system of two coupled conformal field theories (in 1 + 1 dimensions) are discussed using the replica trick and scaling arguments. We show that (1) for a system with a bulk gap the reduced density matrix has the form of a thermal density matrix, (2) the long-wavelength modes of one subsystem (a chain) of a gapped coupled system are always thermal, (3) the von Neumann entropy equals the thermodynamic entropy of one chain, and (4) the bulk gap plays the role of effective temperature. (paper)

  7. Reduced density matrix functional theory via a wave function based approach

    Energy Technology Data Exchange (ETDEWEB)

    Schade, Robert; Bloechl, Peter [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal (Germany); Pruschke, Thomas [Institute for Theoretical Physics, University of Goettingen, Goettingen (Germany)

    2016-07-01

    We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density-matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

  8. Calculation of the two-electron Darwin term using explicitly correlated wave functions

    International Nuclear Information System (INIS)

    Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

    2012-01-01

    Graphical abstract: The two-electron Darwin term is computed analytically at the MP2-F12 level of theory using density fitted integrals. Highlights: ► Two-electron Darwin term computed analytically at the MP2-F12 level. ► Darwin two-electron integrals computed using density fitting techniques. ► Two-electron Darwin term dominated by singlet pair contributions. ► Much improved basis set convergence is achieved with F12 methods. ► Interference correction works well for the two-electron Darwin term. - Abstract: This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mE h . Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson’s complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

  9. Low threading dislocation density aluminum nitride on silicon carbide through the use of reduced temperature interlayers

    KAUST Repository

    Foronda, Humberto M.

    2017-11-23

    In this work, reduced threading dislocation density AlN on (0 0 0 1) 6H-SiC was realized through the use of reduced temperature AlN interlayers in the metalorganic chemical vapor deposition growth. We explored the dependence of the interlayer growth temperature on the AlN crystal quality, defect density, and surface morphology. The crystal quality was characterized using omega rocking curve scans and the threading dislocation density was determined by plan view transmission electron microscopy. The growth resulted in a threading dislocation density of 7 × 108 cm−2 indicating a significant reduction in the defect density of AlN in comparison to direct growth of AlN on SiC (∼1010 cm−2). Atomic force microscopy images demonstrated a clear step-terrace morphology that is consistent with step flow growth at high temperature. Reducing the interlayer growth temperature increased the TD inclination and thus enhanced TD-TD interactions. The TDD was decreased via fusion and annihilation reactions.

  10. Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

    2014-01-01

    Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems

  11. Hydride vapor phase GaN films with reduced density of residual electrons and deep traps

    International Nuclear Information System (INIS)

    Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V.; Yugova, T. G.; Cox, H.; Helava, H.; Makarov, Yu.; Usikov, A. S.

    2014-01-01

    Electrical properties and deep electron and hole traps spectra are compared for undoped n-GaN films grown by hydride vapor phase epitaxy (HVPE) in the regular process (standard HVPE samples) and in HVPE process optimized for decreasing the concentration of residual donor impurities (improved HVPE samples). It is shown that the residual donor density can be reduced by optimization from ∼10 17  cm −3 to (2–5) × 10 14  cm −3 . The density of deep hole traps and deep electron traps decreases with decreased donor density, so that the concentration of deep hole traps in the improved samples is reduced to ∼5 × 10 13  cm −3 versus 2.9 × 10 16  cm −3 in the standard samples, with a similar decrease in the electron traps concentration

  12. Detecting reduced bone mineral density from dental radiographs using statistical shape models

    NARCIS (Netherlands)

    Allen, P.D.; Graham, J.; Farnell, D.J.J.; Harrison, E.J.; Jacobs, R.; Nicopoulou-Karyianni, K.; Lindh, C.; van der Stelt, P.F.; Horner, K.; Devlin, H.

    2007-01-01

    We describe a novel method of estimating reduced bone mineral density (BMD) from dental panoramic tomograms (DPTs), which show the entire mandible. Careful expert width measurement of the inferior mandibular cortex has been shown to be predictive of BMD in hip and spine osteopenia and osteoporosis.

  13. Reduced density matrix embedding. General formalism and inter-domain correlation functional.

    Science.gov (United States)

    Pernal, Katarzyna

    2016-08-03

    An embedding method for a one-electron reduced density matrix (1-RDM) is proposed. It is based on partitioning of 1-RDM into domains and describing each domain in the effective potential of the other ones. To assure N-representability of the total 1-RDM N-representability and strong-orthogonality conditions are imposed on the domains. The total energy is given as a sum of single-domain energies and domain-domain electron interaction contributions. Higher than two-body inter-domain interaction terms are neglected. The two-body correlation terms are approximated by deriving inter-domain correlation from couplings of density fluctuations of two domains at a time. Unlike in most density embedding methods kinetic energy is treated exactly and it is not required that densities pertaining to the domains are only weakly overlapping. We propose to treat each domain by a corrected perfect-pairing functional. On a few examples it is shown that the embedding reduced density matrix functional method (ERDMF) yields excellent results for molecules that are well described by a single Lewis structure even if strong static intra-domain or dynamic inter-domain correlation effects must be accounted for.

  14. Reduce pests, enhance production: benefits of intercropping at high densities for okra farmers in Cameroon.

    Science.gov (United States)

    Singh, Akanksha; Weisser, Wolfgang W; Hanna, Rachid; Houmgny, Raissa; Zytynska, Sharon E

    2017-10-01

    Intercropping can help reduce insect pest populations. However, the results of intercropping can be pest- and crop-species specific, with varying effects on crop yield, and pest suppression success. In Cameroon, okra vegetable is often grown in intercropped fields and sown with large distances between planting rows (∼ 2 m). Dominant okra pests include cotton aphids, leaf beetles and whiteflies. In a field experiment, we intercropped okra with maize and bean in different combinations (okra monoculture, okra-bean, okra-maize and okra-bean-maize) and altered plant densities (high and low) to test for the effects of diversity, crop identity and planting distances on okra pests, their predators and yield. We found crop identity and plant density, but not crop diversity to influence okra pests, their predators and okra yield. Only leaf beetles decreased okra yield and their abundance reduced at high plant density. Overall, okra grown with bean at high density was the most economically profitable combination. We suggest that when okra is grown at higher densities, legumes (e.g. beans) should be included as an additional crop. Intercropping with a leguminous crop can enhance nitrogen in the soil, benefiting other crops, while also being harvested and sold at market for additional profit. Manipulating planting distances and selecting plants based on their beneficial traits may thus help to eliminate yield gaps in sustainable agriculture. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  15. Effect of ethanol, dry extract and reducing sugars on density and viscosity of Brazilian red wines.

    Science.gov (United States)

    Neto, Flávia S P P; de Castilhos, Maurício B M; Telis, Vânia R N; Telis-Romero, Javier

    2015-05-01

    Density and viscosity are properties that exert great influence on the body of wines. The present work aimed to evaluate the influence of the alcoholic content, dry extract, and reducing sugar content on density and viscosity of commercial dry red wines at different temperatures. The rheological assays were carried out on a controlled stress rheometer, using concentric cylinder geometry at seven temperatures (2, 8, 14, 16, 18, 20 and 26 °C). Wine viscosity decreased with increasing temperature and density was directly related to the wine alcohol content, whereas viscosity was closely linked to the dry extract. Reducing sugars did not influence viscosity or density. Wines produced from Italian grapes were presented as full-bodied with higher values for density and viscosity, which was linked to the higher alcohol content and dry extract, respectively. The results highlighted the major effects of certain physicochemical properties on the physical properties of wines, which in turn is important for guiding sensory assessments. © 2014 Society of Chemical Industry.

  16. Cardiomyocyte Hypocontractility and Reduced Myofibril Density in End-Stage Pediatric Cardiomyopathy

    Directory of Open Access Journals (Sweden)

    Ilse A. E. Bollen

    2017-12-01

    Full Text Available Dilated cardiomyopathy amongst children (pediatric cardiomyopathy, pediatric CM is associated with a high morbidity and mortality. Because little is known about the pathophysiology of pediatric CM, treatment is largely based on adult heart failure therapy. The reason for high morbidity and mortality is largely unknown as well as data on cellular pathomechanisms is limited. Here, we assessed cardiomyocyte contractility and protein expression to define cellular pathomechanisms in pediatric CM. Explanted heart tissue of 11 pediatric CM patients and 18 controls was studied. Contractility was measured in single membrane-permeabilized cardiomyocytes and protein expression was assessed with gel electrophoresis and western blot analysis. We observed increased Ca2+-sensitivity of myofilaments which was due to hypophosphorylation of cardiac troponin I, a feature commonly observed in adult DCM. We also found a significantly reduced maximal force generating capacity of pediatric CM cardiomyocytes, as well as a reduced passive force development over a range of sarcomere lengths. Myofibril density was reduced in pediatric CM compared to controls. Correction of maximal force and passive force for myofibril density normalized forces in pediatric CM cardiomyocytes to control values. This implies that the hypocontractility was caused by the reduction in myofibril density. Unlike in adult DCM we did not find an increase in compliant titin isoform expression in end-stage pediatric CM. The limited ability of pediatric CM patients to maintain myofibril density might have contributed to their early disease onset and severity.

  17. Dehydration-Induced Anorexia Reduces Astrocyte Density in the Rat Corpus Callosum

    Directory of Open Access Journals (Sweden)

    Daniel Reyes-Haro

    2015-01-01

    Full Text Available Anorexia nervosa is an eating disorder associated with severe weight loss as a consequence of voluntary food intake avoidance. Animal models such as dehydration-induced anorexia (DIA mimic core features of the disorder, including voluntary reduction in food intake, which compromises the supply of energy to the brain. Glial cells, the major population of nerve cells in the central nervous system, play a crucial role in supplying energy to the neurons. The corpus callosum (CC is the largest white matter tract in mammals, and more than 99% of the cell somata correspond to glial cells in rodents. Whether glial cell density is altered in anorexia is unknown. Thus, the aim of this study was to estimate glial cell density in the three main regions of the CC (genu, body, and splenium in a murine model of DIA. The astrocyte density was significantly reduced (~34% for the DIA group in the body of the CC, whereas in the genu and the splenium no significant changes were observed. DIA and forced food restriction (FFR also reduced the ratio of astrocytes to glial cells by 57.5% and 22%, respectively, in the body of CC. Thus, we conclude that DIA reduces astrocyte density only in the body of the rat CC.

  18. Cardiomyocyte Hypocontractility and Reduced Myofibril Density in End-Stage Pediatric Cardiomyopathy.

    Science.gov (United States)

    Bollen, Ilse A E; van der Meulen, Marijke; de Goede, Kyra; Kuster, Diederik W D; Dalinghaus, Michiel; van der Velden, Jolanda

    2017-01-01

    Dilated cardiomyopathy amongst children (pediatric cardiomyopathy, pediatric CM) is associated with a high morbidity and mortality. Because little is known about the pathophysiology of pediatric CM, treatment is largely based on adult heart failure therapy. The reason for high morbidity and mortality is largely unknown as well as data on cellular pathomechanisms is limited. Here, we assessed cardiomyocyte contractility and protein expression to define cellular pathomechanisms in pediatric CM. Explanted heart tissue of 11 pediatric CM patients and 18 controls was studied. Contractility was measured in single membrane-permeabilized cardiomyocytes and protein expression was assessed with gel electrophoresis and western blot analysis. We observed increased Ca 2+ -sensitivity of myofilaments which was due to hypophosphorylation of cardiac troponin I, a feature commonly observed in adult DCM. We also found a significantly reduced maximal force generating capacity of pediatric CM cardiomyocytes, as well as a reduced passive force development over a range of sarcomere lengths. Myofibril density was reduced in pediatric CM compared to controls. Correction of maximal force and passive force for myofibril density normalized forces in pediatric CM cardiomyocytes to control values. This implies that the hypocontractility was caused by the reduction in myofibril density. Unlike in adult DCM we did not find an increase in compliant titin isoform expression in end-stage pediatric CM. The limited ability of pediatric CM patients to maintain myofibril density might have contributed to their early disease onset and severity.

  19. Tobacco Town: Computational Modeling of Policy Options to Reduce Tobacco Retailer Density.

    Science.gov (United States)

    Luke, Douglas A; Hammond, Ross A; Combs, Todd; Sorg, Amy; Kasman, Matt; Mack-Crane, Austen; Ribisl, Kurt M; Henriksen, Lisa

    2017-05-01

    To identify the behavioral mechanisms and effects of tobacco control policies designed to reduce tobacco retailer density. We developed the Tobacco Town agent-based simulation model to examine 4 types of retailer reduction policies: (1) random retailer reduction, (2) restriction by type of retailer, (3) limiting proximity of retailers to schools, and (4) limiting proximity of retailers to each other. The model examined the effects of these policies alone and in combination across 4 different types of towns, defined by 2 levels of population density (urban vs suburban) and 2 levels of income (higher vs lower). Model results indicated that reduction of retailer density has the potential to decrease accessibility of tobacco products by driving up search and purchase costs. Policy effects varied by town type: proximity policies worked better in dense, urban towns whereas retailer type and random retailer reduction worked better in less-dense, suburban settings. Comprehensive retailer density reduction policies have excellent potential to reduce the public health burden of tobacco use in communities.

  20. Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

    International Nuclear Information System (INIS)

    Zhang, Yan; Hao, Huilian; Wang, Linlin

    2016-01-01

    Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k"0) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k"0 values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k"0 valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

  1. Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yan, E-mail: yanzhang@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Hao, Huilian, E-mail: huilian.hao@sues.edu.cn [School of Material Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China); Wang, Linlin, E-mail: wlinlin@mail.ustc.edu.cn [College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620 (China)

    2016-12-30

    Highlights: • Different morphologies of ERGO on the surface of GCE were prepared via different methods. • The defect densities of ERGO were controlled by tuning the mass or concentration of GO. • A higher defect density of ERGO accelerates electron transfer rate. • ERGO with more exposed edge planes shows significantly higher electron transfer kinetics. • Both edge planes and defect density contribute to electron transfer of ERGO. - Abstract: Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k{sup 0}) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k{sup 0} values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k{sup 0} valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

  2. Tile Drainage Density Reduces Groundwater Travel Times and Compromises Riparian Buffer Effectiveness.

    Science.gov (United States)

    Schilling, Keith E; Wolter, Calvin F; Isenhart, Thomas M; Schultz, Richard C

    2015-11-01

    Strategies to reduce nitrate-nitrogen (nitrate) pollution delivered to streams often seek to increase groundwater residence time to achieve measureable results, yet the effects of tile drainage on residence time have not been well documented. In this study, we used a geographic information system groundwater travel time model to quantify the effects of artificial subsurface drainage on groundwater travel times in the 7443-ha Bear Creek watershed in north-central Iowa. Our objectives were to evaluate how mean groundwater travel times changed with increasing drainage intensity and to assess how tile drainage density reduces groundwater contributions to riparian buffers. Results indicate that mean groundwater travel times are reduced with increasing degrees of tile drainage. Mean groundwater travel times decreased from 5.6 to 1.1 yr, with drainage densities ranging from 0.005 m (7.6 mi) to 0.04 m (62 mi), respectively. Model simulations indicate that mean travel times with tile drainage are more than 150 times faster than those that existed before settlement. With intensive drainage, less than 2% of the groundwater in the basin appears to flow through a perennial stream buffer, thereby reducing the effectiveness of this practice to reduce stream nitrate loads. Hence, strategies, such as reconnecting tile drainage to buffers, are promising because they increase groundwater residence times in tile-drained watersheds. Copyright © by the American Society of Agronomy, Crop Science Society of America, and Soil Science Society of America, Inc.

  3. Reducing the Density and Number of Tobacco Retailers: Policy Solutions and Legal Issues.

    Science.gov (United States)

    Ackerman, Amy; Etow, Alexis; Bartel, Sara; Ribisl, Kurt M

    2017-02-01

    Because higher density of tobacco retailers is associated with greater tobacco use, U.S. communities seek ways to reduce the density and number of tobacco retailers. This approach can reduce the concentration of tobacco retailers in poorer communities, limit youth exposure to tobacco advertising, and prevent misleading associations between tobacco and health messaging. Communities can reduce the density and number of tobacco retailers by imposing minimum distance requirements between existing retailers, capping the number of retailers in a given geographic area, establishing a maximum number of retailers proportional to population size, and prohibiting sales at certain types of establishments, such as pharmacies, or within a certain distance of locations serving youth. Local governments use direct regulation, licensing, or zoning laws to enact these changes. We analyze each approach under U.S. constitutional law to assist communities in selecting and implementing one or more of these methods. There are few published legal opinions that address these strategies in the context of tobacco control. But potential constitutional challenges include violations of the Takings Clause of the Fifth Amendment, which protects property owners from onerous government regulations, and under the Fourteenth Amendment's Equal Protection and Due Process Clauses, which protect business owners from arbitrary or unreasonable regulations that do not further a legitimate government interest. Because there is an evidentiary basis linking the density of tobacco retailers to smoking rates in a community, courts are likely to reject constitutional challenges to carefully crafted laws that reduce the number of tobacco retailers. Our review of the relevant constitutional issues confirms that local governments have the authority to utilize laws and policies to reduce the density and number of tobacco retailers in their communities, given existing public health data. The analysis guides policy

  4. Exact wave functions of two-electron quantum rings.

    Science.gov (United States)

    Loos, Pierre-François; Gill, Peter M W

    2012-02-24

    We demonstrate that the Schrödinger equation for two electrons on a ring, which is the usual paradigm to model quantum rings, is solvable in closed form for particular values of the radius. We show that both polynomial and irrational solutions can be found for any value of the angular momentum and that the singlet and triplet manifolds, which are degenerate, have distinct geometric phases. We also study the nodal structure associated with these two-electron states.

  5. Increasing the maximally random jammed density with electric field to reduce the fat level in chocolate

    Science.gov (United States)

    Tao, R.; Tang, H.

    Chocolate is one of the most popular food types and flavors in the world. Unfortunately, at present, chocolate products contain too much fat, leading to obesity. For example, a typical molding chocolate has various fat up to 40% in total and chocolate for covering ice cream has fat 50 -60%. Especially, as children are the leading chocolate consumers, reducing the fat level in chocolate products to make them healthier is important and urgent. While this issue was called into attention and elaborated in articles and books decades ago and led to some patent applications, no actual solution was found unfortunately. Why is reducing fat in chocolate so difficult? What is the underlying physical mechanism? We have found that this issue is deeply related to the basic science of soft matters, especially to their viscosity and maximally random jammed (MRJ) density φx. All chocolate productions are handling liquid chocolate, a suspension with cocoa solid particles in melted fat, mainly cocoa butter. The fat level cannot be lower than 1-φxin order to have liquid chocolate to flow. Here we show that that with application of an electric field to liquid chocolate, we can aggregate the suspended particles into prolate spheroids. This microstructure change reduces liquid chocolate's viscosity along the flow direction and increases its MRJ density significantly. Hence the fat level in chocolate can be effectively reduced. We are looking forward to a new class of healthier and tasteful chocolate coming to the market soon. Dept. of Physics, Temple Univ, Philadelphia, PA 19122.

  6. Reducing Disparities in Tobacco Retailer Density by Banning Tobacco Product Sales Near Schools.

    Science.gov (United States)

    Ribisl, Kurt M; Luke, Douglas A; Bohannon, Doneisha L; Sorg, Amy A; Moreland-Russell, Sarah

    2017-02-01

    This study examined whether a policy of banning tobacco product retailers from operating within 1000 feet of schools could reduce existing socioeconomic and racial/ethnic disparities in tobacco retailer density. We geocoded all tobacco retailers in Missouri (n = 4730) and New York (n = 17 672) and linked them with Census tract characteristics. We then tested the potential impact of a proximity policy that would ban retailers from selling tobacco products within 1000 feet of schools. Our results confirmed socioeconomic and racial/ethnic disparities in tobacco retailer density, with more retailers found in areas with lower income and greater proportions of African American residents. A high proportion of retailers located in these areas were in urban areas, which also have stores located in closer proximity to schools. If a ban on tobacco product sales within 1000 feet of schools were implemented in New York, the number of tobacco retailers per 1000 people would go from 1.28 to 0.36 in the lowest income quintile, and from 0.84 to 0.45 in the highest income quintile. In New York and Missouri, a ban on tobacco product sales near schools would either reduce or eliminate existing disparities in tobacco retailer density by income level and by proportion of African American. Proximity-based point of sale (POS) policies banning tobacco product sales near schools appear to be more effective in reducing retailer density in lower income and racially diverse neighborhoods than in higher income and white neighborhoods, and hold great promise for reducing tobacco-related disparities at the POS. Given the disparities-reducing potential of policies banning tobacco product sales near schools, jurisdictions with tobacco retailer licensing should consider adding this provision to their licensing requirements. Since relatively few jurisdictions currently ban tobacco sales near schools, future research should examine ways to increase and monitor the uptake of this policy, and assess

  7. Hiding vegetables to reduce energy density: an effective strategy to increase children's vegetable intake and reduce energy intake.

    Science.gov (United States)

    Spill, Maureen K; Birch, Leann L; Roe, Liane S; Rolls, Barbara J

    2011-09-01

    Strategies are needed to increase children's intake of a variety of vegetables, including vegetables that are not well liked. We investigated whether incorporating puréed vegetables into entrées to reduce the energy density (ED; in kcal/g) affected vegetable and energy intake over 1 d in preschool children. In this crossover study, 3- to 5-y-old children (n = 40) were served all meals and snacks 1 d/wk for 3 wk. Across conditions, entrées at breakfast, lunch, dinner, and evening snack were reduced in ED by increasing the proportion of puréed vegetables. The conditions were 100% ED (standard), 85% ED (tripled vegetable content), and 75% ED (quadrupled vegetable content). Entrées were served with unmanipulated side dishes and snacks, and children were instructed to eat as much as they liked. The daily vegetable intake increased significantly by 52 g (50%) in the 85% ED condition and by 73 g (73%) in the 75% ED condition compared with that in the standard condition (both P daily energy intake decreased by 142 kcal (12%) from the 100% to 75% ED conditions (P daily vegetable intake and decrease the energy intake in young children. This trial was registered at clinicaltrials.gov as NCT01252433.

  8. Reduced quantitative ultrasound bone mineral density in HIV-infected patients on antiretroviral therapy in Senegal.

    Directory of Open Access Journals (Sweden)

    Amandine Cournil

    Full Text Available BACKGROUND: Bone status in HIV-infected patients on antiretroviral treatment (ART is poorly documented in resource-limited settings. We compared bone mineral density between HIV-infected patients and control subjects from Dakar, Senegal. METHODS: A total of 207 (134 women and 73 men HIV-infected patients from an observational cohort in Dakar (ANRS 1215 and 207 age- and sex-matched controls from the general population were enrolled. Bone mineral density was assessed by quantitative ultrasound (QUS at the calcaneus, an alternative to the reference method (i.e. dual X-absorptiometry, often not available in resource-limited countries. RESULTS: Mean age was 47.0 (±8.5 years. Patients had received ART for a median duration of 8.8 years; 45% received a protease inhibitor and 27% tenofovir; 84% had undetectable viral load. Patients had lower body mass index (BMI than controls (23 versus 26 kg/m(2, P<0.001. In unadjusted analysis, QUS bone mineral density was lower in HIV-infected patients than in controls (difference: -0.36 standard deviation, 95% confidence interval (CI: -0.59;-0.12, P = 0.003. Adjusting for BMI, physical activity, smoking and calcium intake attenuated the difference (-0.27, CI: -0.53;-0.002, P = 0.05. Differences in BMI between patients and controls explained a third of the difference in QUS bone mineral density. Among patients, BMI was independently associated with QUS bone mineral density (P<0.001. An association between undetectable viral load and QUS bone density was also suggested (β = 0.48, CI: 0.02;0.93; P = 0.04. No association between protease inhibitor or tenofovir use and QUS bone mineral density was found. CONCLUSION: Senegalese HIV-infected patients had reduced QUS bone mineral density in comparison with control subjects, in part related to their lower BMI. Further investigation is needed to clarify the clinical significance of these observations.

  9. Lorentz-covariant reduced-density-operator theory for relativistic-quantum-information processing

    International Nuclear Information System (INIS)

    Ahn, Doyeol; Lee, Hyuk-jae; Hwang, Sung Woo

    2003-01-01

    In this paper, we derived a Lorentz-covariant quantum Liouville equation for the density operator which describes the relativistic-quantum-information processing from Tomonaga-Schwinger equation and an exact formal solution for the reduced density operator is obtained using the projector operator technique and the functional calculus. When all the members of the family of the hypersurfaces become flat hyperplanes, it is shown that our results agree with those of the nonrelativistic case, which is valid only in some specified reference frame. To show that our formulation can be applied to practical problems, we derived the polarization of the vacuum in quantum electrodynamics up to the second order. The formulation presented in this work is general and could be applied to related fields such as quantum electrodynamics and relativistic statistical mechanics

  10. Quantification of entanglement entropies for doubly excited resonance states in two-electron atomic systems

    International Nuclear Information System (INIS)

    Ho, Yew Kam; Lin, Chien-Hao

    2015-01-01

    In this work, we study the quantum entanglement for doubly excited resonance states in two-electron atomic systems such as the H - and Ps - ions and the He atom by using highly correlated Hylleraas type functions The resonance states are determined by calculation of density of resonance states with the stabilization method. The spatial (electron-electron orbital) entanglement entropies (linear and von Neumann) for the low-lying doubly excited states are quantified using the Schmidt-Slater decomposition method. (paper)

  11. Ion emission from laser-produced plasmas with two electron temperatures

    International Nuclear Information System (INIS)

    Wickens, L.M.; Allen, J.E.; Rumsby, P.T.

    1978-01-01

    An analytic theory for the expansion of a laser-produced plasma with two electron temperatures is presented. It is shown that from the ion-emission velocity spectrum such relevant parameters as the hot- to -cold-electron density ratio, the absolute hot- and cold-electron temperatures, and a sensitive measure of hot- and cold-electron temperature ratio can be deduced. A comparison with experimental results is presented

  12. Regular perturbation theory for two-electron atoms

    International Nuclear Information System (INIS)

    Feranchuk, I.D.; Triguk, V.V.

    2011-01-01

    Regular perturbation theory (RPT) for the ground and excited states of two-electron atoms or ions is developed. It is shown for the first time that summation of the matrix elements from the electron-electron interaction operator over all intermediate states can be calculated in a closed form by means of the two-particle Coulomb Green's function constructed in the Letter. It is shown that the second order approximation of RPT includes the main part of the correlation energy both for the ground and excited states. This approach can be also useful for description of two-electron atoms in external fields. -- Highlights: → We develop regular perturbation theory for the two-electron atoms or ions. → We calculate the sum of the matrix elements over all intermediate states. → We construct the two-particle Coulomb Green's function.

  13. Quantum Stochastic Trajectories: The Fokker-Planck-Bohm Equation Driven by the Reduced Density Matrix.

    Science.gov (United States)

    Avanzini, Francesco; Moro, Giorgio J

    2018-03-15

    The quantum molecular trajectory is the deterministic trajectory, arising from the Bohm theory, that describes the instantaneous positions of the nuclei of molecules by assuring the agreement with the predictions of quantum mechanics. Therefore, it provides the suitable framework for representing the geometry and the motions of molecules without neglecting their quantum nature. However, the quantum molecular trajectory is extremely demanding from the computational point of view, and this strongly limits its applications. To overcome such a drawback, we derive a stochastic representation of the quantum molecular trajectory, through projection operator techniques, for the degrees of freedom of an open quantum system. The resulting Fokker-Planck operator is parametrically dependent upon the reduced density matrix of the open system. Because of the pilot role played by the reduced density matrix, this stochastic approach is able to represent accurately the main features of the open system motions both at equilibrium and out of equilibrium with the environment. To verify this procedure, the predictions of the stochastic and deterministic representation are compared for a model system of six interacting harmonic oscillators, where one oscillator is taken as the open quantum system of interest. The undeniable advantage of the stochastic approach is that of providing a simplified and self-contained representation of the dynamics of the open system coordinates. Furthermore, it can be employed to study the out of equilibrium dynamics and the relaxation of quantum molecular motions during photoinduced processes, like photoinduced conformational changes and proton transfers.

  14. Reduced glomerular angiotensin II receptor density in diabetes mellitus in the rat: time course and mechanism

    International Nuclear Information System (INIS)

    Wilkes, B.M.

    1987-01-01

    Glomerular angiotensin II receptors are reduced in number in early diabetes mellitus, which may contribute to hyperfiltration and glomerular injury. The time course and role of the renin-angiotensin-aldosterone system in the pathogenesis of the receptor abnormality were studied in male Sprague-Dawley rats made diabetic with streptozotocin (65 mg, iv). Glomerular angiotensin II receptors were measured by Scatchard analysis; insulin, renin activity, angiotensin II, and aldosterone were measured by RIA. Diabetes mellitus was documented at 24 h by a rise in plasma glucose (vehicle-injected control, 133 +/- 4; diabetic, 482 +/- 22 mg/dl and a fall in plasma insulin (control, 53.1 +/- 5.7; diabetic, 35.6 +/- 4.0 microIU/ml. At 24 h glomerular angiotensin II receptor density was decreased by 26.5% in diabetic rats (control, 75.5 +/- 9.6 X 10(6); diabetic, 55.5 +/- 8.3 X 10(6) receptors/glomerulus. Receptor occupancy could not explain the defect, because there was reduced binding in diabetic glomeruli after pretreatment with 3 M MgCl 2 , a maneuver that caused dissociation of previously bound hormone. There was a progressive return of the receptor density toward normal over the 60 days following induction of diabetes, with diabetic glomeruli measuring 22.7%, 14.8%, and 3.7% fewer receptors than age-matched controls at 11 days, 1 month, and 2 months, respectively

  15. Perturbation theory corrections to the two-particle reduced density matrix variational method.

    Science.gov (United States)

    Juhasz, Tamas; Mazziotti, David A

    2004-07-15

    In the variational 2-particle-reduced-density-matrix (2-RDM) method, the ground-state energy is minimized with respect to the 2-particle reduced density matrix, constrained by N-representability conditions. Consider the N-electron Hamiltonian H(lambda) as a function of the parameter lambda where we recover the Fock Hamiltonian at lambda=0 and we recover the fully correlated Hamiltonian at lambda=1. We explore using the accuracy of perturbation theory at small lambda to correct the 2-RDM variational energies at lambda=1 where the Hamiltonian represents correlated atoms and molecules. A key assumption in the correction is that the 2-RDM method will capture a fairly constant percentage of the correlation energy for lambda in (0,1] because the nonperturbative 2-RDM approach depends more significantly upon the nature rather than the strength of the two-body Hamiltonian interaction. For a variety of molecules we observe that this correction improves the 2-RDM energies in the equilibrium bonding region, while the 2-RDM energies at stretched or nearly dissociated geometries, already highly accurate, are not significantly changed. At equilibrium geometries the corrected 2-RDM energies are similar in accuracy to those from coupled-cluster singles and doubles (CCSD), but at nonequilibrium geometries the 2-RDM energies are often dramatically more accurate as shown in the bond stretching and dissociation data for water and nitrogen. (c) 2004 American Institute of Physics.

  16. Social isolation reduces serotonergic fiber density in the inferior colliculus of female, but not male, mice.

    Science.gov (United States)

    Keesom, Sarah M; Morningstar, Mitchell D; Sandlain, Rebecca; Wise, Bradley M; Hurley, Laura M

    2018-05-12

    Early-life experiences, including maternal deprivation and social isolation during adolescence, have a profound influence on a range of adult social behaviors. Post-weaning social isolation in rodents influences behavior in part through the alteration of neuromodulatory systems, including the serotonergic system. Of significance to social behavior, the serotonergic system richly innervates brain areas involved in vocal communication, including the auditory system. However, the influence of isolation on serotonergic input to the auditory system remains underexplored. Here, we assess whether 4 weeks of post-weaning individual housing alters serotonergic fiber density in the inferior colliculus (IC), an auditory midbrain nucleus in which serotonin alters auditory-evoked activity. Individually housed male and female mice were compared to conspecifics housed socially in groups of three. Serotonergic projections were subsequently visualized with an antibody to the serotonin transporter, which labels serotonergic fibers with relatively high selectivity. Fiber densities were estimated in the three major subregions of the IC using line-scan intensity analysis. Individually housed female mice showed a significantly reduced fiber density relative to socially housed females, which was accompanied by a lower body weight in individually housed females. In contrast, social isolation did not affect serotonergic fiber density in the IC of males. This finding suggests that sensitivity of the serotonergic system to social isolation is sex-dependent, which could be due to a sex difference in the effect of isolation on psychosocial stress. Since serotonin availability depends on social context, this finding further suggests that social isolation can alter the acute social regulation of auditory processing. Copyright © 2018. Published by Elsevier B.V.

  17. Angular correlation in the two-electron continuum

    International Nuclear Information System (INIS)

    Kheifets, A. S.; Bray, I.

    2006-01-01

    Following absorption of a single photon, angles of simultaneous emission of two electrons from a He(n 1 S) atom become more correlated with increasing n. We find that the strength of this correlation is due to the two-electron continuum of the electron-impact ionization of the He + (ns) ion. The strength is determined by the width of the momentum profile of the ionic ns state but not the strength of the electron correlation in the He initial state. This can explain the increasing (over He) angular correlation strength found in double photoionization of targets such as Be, Ne, and H 2

  18. Quantum ballistic transport by interacting two-electron states in quasi-one-dimensional channels

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Danhong [Air Force Research Laboratory, Space Vehicles Directorate, Kirtland Air Force Base, New Mexico 87117 (United States); Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Gumbs, Godfrey [Center for High Technology Materials, University of New Mexico, 1313 Goddard St SE, Albuquerque, New Mexico 87106 (United States); Abranyos, Yonatan [Department of Physics and Astronomy, Hunter College of the City University of New York, 695 Park Avenue, New York, New York 10065 (United States); Pepper, Michael; Kumar, Sanjeev [Department of Electronic and Electrical Engineering, University College London, London, WC1E 7JE (United Kingdom); London Centre for Nanotechnology, 17-19 Gordon Street, London, WC1H 0AH (United Kingdom)

    2015-11-15

    For quantum ballistic transport of electrons through a short conduction channel, the role of Coulomb interaction may significantly modify the energy levels of two-electron states at low temperatures as the channel becomes wide. In this regime, the Coulomb effect on the two-electron states is calculated and found to lead to four split energy levels, including two anticrossing-level and two crossing-level states. Moreover, due to the interplay of anticrossing and crossing effects, our calculations reveal that the ground two-electron state will switch from one anticrossing state (strong confinement) to a crossing state (intermediate confinement) as the channel width gradually increases and then back to the original anticrossing state (weak confinement) as the channel width becomes larger than a threshold value. This switching behavior leaves a footprint in the ballistic conductance as well as in the diffusion thermoelectric power of electrons. Such a switching is related to the triple spin degeneracy as well as to the Coulomb repulsion in the central region of the channel, which separates two electrons away and pushes them to different channel edges. The conductance reoccurrence region expands from the weak to the intermediate confinement regime with increasing electron density.

  19. Herbaceous Legume Encroachment Reduces Grass Productivity and Density in Arid Rangelands.

    Directory of Open Access Journals (Sweden)

    Thomas C Wagner

    Full Text Available Worldwide savannas and arid grasslands are mainly used for livestock grazing, providing livelihood to over a billion people. While normally dominated by perennial C4 grasses, these rangelands are increasingly affected by the massive spread of native, mainly woody legumes. The consequences are often a repression of grass cover and productivity, leading to a reduced carrying capacity. While such encroachment by woody plants has been extensively researched, studies on similar processes involving herbaceous species are rare. We studied the impact of a sustained and massive spread of the native herbaceous legume Crotalaria podocarpa in Namibia's escarpment region on the locally dominant fodder grasses Stipagrostis ciliata and Stipagrostis uniplumis. We measured tussock densities, biomass production of individual tussocks and tussock dormancy state of Stipagrostis on ten 10 m x 10 m plots affected and ten similarly-sized plots unaffected by C. podocarpa over eight consecutive years and under different seasonal rainfalls and estimated the potential relative productivity of the land. We found the percentage of active Stipagrostis tussocks and the biomass production of individual tussocks to increase asymptotically with higher seasonal rainfall reaching a maximum around 300 mm while the land's relative productivity under average local rainfall conditions reached only 40% of its potential. Crotalaria podocarpa encroachment had no effect on the proportion of productive grass tussocks, but reduced he productivity of individual Stipagrostis tussocks by a third. This effect of C. podocarpa on grass productivity was immediate and direct and was not compensated for by above-average rainfall. Besides this immediate effect, over time, the density of grass tussocks declined by more than 50% in areas encroached by C. podocarpa further and lastingly reducing the lands carrying capacity. The effects of C. podocarpa on grass productivity hereby resemble those of woody

  20. Potential Formation in Front of an Electron Emitting Electrode in a Two-Electron Temperature Plasma

    International Nuclear Information System (INIS)

    Gyergyek, T.; Cercek, M.; Erzen, D.

    2003-01-01

    Plasma potential formation in the pre-sheath region of a floating electron emitting electrode (collector) is studied theoretically in a two-electron-temperature plasma using a static kinetic plasma-sheath model. Dependence of the collector floating potential, the plasma potential in the pre-sheath region, and the critical emission coefficient on the hot electron density and temperature is calculated. It is found that for high hot to cool electron temperature ratio a double layer like solutions exist in a certain range of hot to cool electron densities

  1. Reflective Polyethylene Mulch Reduces Mexican Bean Beetle (Coleoptera: Coccinellidae) Densities and Damage in Snap Beans.

    Science.gov (United States)

    Nottingham, L B; Kuhar, T P

    2016-08-01

    Mexican bean beetle, Epilachna varivestis Mulsant, is a serious pest of snap beans, Phaseolus vulgaris L., in the eastern United States. These beetles are intolerant to direct sunlight, explaining why individuals are typically found on the undersides of leaves and in the lower portion of the plant canopy. We hypothesized that snap beans grown on reflective, agricultural polyethylene (plastic mulch) would have fewer Mexican bean beetles and less injury than those grown on black plastic or bare soil. In 2014 and 2015, beans were seeded into beds of metallized, white, and black plastic, and bare soil, in field plots near Blacksburg, VA. Mexican bean beetle density, feeding injury, predatory arthropods, and snap bean yield were sampled. Reflected light intensity, temperature, and humidity were monitored using data loggers. Pyranometer readings showed that reflected light intensity was highest over metallized plastic and second highest over white plastic; black plastic and bare soil were similarly low. Temperature and humidity were unaffected by treatments. Significant reductions in Mexican bean beetle densities and feeding injury were observed in both metallized and white plastic plots compared to black plastic and bare soil, with metallized plastic having the fewest Mexican bean beetle life stages and injury. Predatory arthropod densities were not reduced by reflective plastic. Metallized plots produced the highest yields, followed by white. The results of this study suggest that growing snap beans on reflective plastic mulch can suppress the incidence and damage of Mexican bean beetle, and increase yield in snap beans. © The Authors 2016. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  2. Investigation of the density wave oscillation in ocean motions with reduced order models

    International Nuclear Information System (INIS)

    Yan, B.H.; Li, R.

    2018-01-01

    Highlights: •The parameter about the degree of instability is defined. •The results are in satisfactory agreement with experimental results. •The effect of ocean motions on DWO is analyzed quantitatively. •The results are of good universality and generality. -- Abstract: The two phase flow instability is an important phenomenon in nuclear power and thermal systems. In the research and design of small modular reactor, the effect of ocean motions on the two phase flow instability should be evaluated. In this work, the density wave oscillation in a uniformly heated channel in ocean motions is investigated with reduced order model by transforming the partial differential equations to ordinary differential equations. This kind of frequency domain method is complementary to the time domain analysis with system codes, not as alternatives. The parameter about the degree of instability is defined for the quantitative analysis of two phase flow instability. The results are in satisfactory agreement with experimental results. The effect of ocean motions on density wave oscillation in a uniformly heated channel is analyzed quantitatively. The parametric study is also carried out.

  3. Quasi-particle energy spectra in local reduced density matrix functional theory.

    Science.gov (United States)

    Lathiotakis, Nektarios N; Helbig, Nicole; Rubio, Angel; Gidopoulos, Nikitas I

    2014-10-28

    Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.

  4. Quasi-particle entanglement: redefinition of the vacuum and reduced density matrix approach

    International Nuclear Information System (INIS)

    Samuelsson, P; Sukhorukov, E V; Buettiker, M

    2005-01-01

    A scattering approach to entanglement in mesoscopic conductors with independent fermionic quasi-particles is discussed. We focus on conductors in the tunnelling limit, where a redefinition of the quasi-particle vacuum transforms the wavefunction from a many-body product state of non-interacting particles to a state describing entangled two-particle excitations out of the new vacuum (Samuelsson, Sukhorukov and Buettiker 2003 Phys. Rev. Lett. 91 157002). The approach is illustrated with two examples: (i) a normal-superconducting system, where the transformation is made between Bogoliubov-de Gennes quasi-particles and Cooper pairs, and (ii) a normal system, where the transformation is made between electron quasi-particles and electron-hole pairs. This is compared to a scheme where an effective two-particle state is derived from the manybody scattering state by a reduced density matrix approach

  5. The Dirac–Frenkel Principle for Reduced Density Matrices, and the Bogoliubov–de Gennes Equations

    DEFF Research Database (Denmark)

    Benedikter, Niels; Sok, Jérémy; Solovej, Jan Philip

    2018-01-01

    The derivation of effective evolution equations is central to the study of non-stationary quantum many-body systems, and widely used in contexts such as superconductivity, nuclear physics, Bose–Einstein condensation and quantum chemistry. We reformulate the Dirac–Frenkel approximation principle...... in terms of reduced density matrices and apply it to fermionic and bosonic many-body systems. We obtain the Bogoliubov–de Gennes and Hartree–Fock–Bogoliubov equations, respectively. While we do not prove quantitative error estimates, our formulation does show that the approximation is optimal within...... the class of quasifree states. Furthermore, we prove well-posedness of the Bogoliubov–de Gennes equations in energy space and discuss conserved quantities....

  6. Electron acoustic solitary waves in unmagnetized two electron population dense plasmas

    International Nuclear Information System (INIS)

    Mahmood, S.; Masood, W.

    2008-01-01

    The electron acoustic solitary waves are studied in unmagnetized two population electron quantum plasmas. The quantum hydrodynamic model is employed with the Sagdeev potential approach to describe the arbitrary amplitude electron acoustic waves in a two electron population dense Fermi plasma. It is found that hot electron density hump structures are formed in the subsonic region in such type of quantum plasmas. The wave amplitude as well as the width of the soliton are increased with the increase of percentage presence of cold (thinly populated) electrons in a multicomponent quantum plasma. It is found that an increase in quantum diffraction parameter broadens the nonlinear structure. Furthermore, the amplitude of the nonlinear electron acoustic wave is found to increase with the decrease in Mach number. The numerical results are also presented to understand the formation of solitons in two electron population Fermi plasmas.

  7. Premature hair greying may predict reduced bone mineral density in Graves' disease.

    LENUS (Irish Health Repository)

    Leary, A C

    2012-02-03

    BACKGROUND: Premature hair greying has been associated with low bone mineral density (BMD), and it may be more frequent in Graves\\' disease. AIMS: To determine whether premature greying is associated with reduced BMD in women with Graves\\' disease and in control women, and to examine whether premature greying is more common in Graves\\' disease. METHODS: Premature greying (> 50% grey by 40 years) and BMD were determined in 44 women with a history of Graves\\' disease and 133 female controls referred for routine BMD measurement. Exclusion criteria included diseases or drugs known to affect BMD. RESULTS: Mean Z and T scores at the lumbar spine were significantly lower (P < 0.04) in subjects with premature greying than in those not prematurely grey among women with Graves\\' disease, but not among control women. Multiple regression confirmed this difference between Graves\\' and control women (P = 0.041). There were no differences at other measurement sites. Of Graves\\' patients, 36% were prematurely grey compared with 25% of control women (P = 0.14). CONCLUSION: Premature greying may be a weak marker for reduced BMD in women with a history of Graves\\' disease, but it is not a marker in normal women.

  8. Bridge mediated two-electron transfer reactions: Analysis of stepwise and concerted pathways

    International Nuclear Information System (INIS)

    Petrov, E.G.; May, V.

    2004-01-01

    A theory of nonadiabatic donor (D)-acceptor (A) two-electron transfer (TET) mediated by a single regular bridge (B) is developed. The presence of different intermediate two-electron states connecting the reactant state D -- BA with the product state DBA -- results in complex multiexponential kinetics. The conditions are discussed at which a reduction to two-exponential as well as single-exponential kinetics becomes possible. For the latter case the rate K TET is calculated, which describes the bridge-mediated reaction as an effective two-electron D-A transfer. In the limit of small populations of the intermediate TET states D - B - A, DB -- A, D - BA - , and DB - A - , K TET is obtained as a sum of the rates K TET (step) and K TET (sup) . The first rate describes stepwise TET originated by transitions of a single electron. It starts at D -- BA and reaches DBA -- via the intermediate state D - BA - . These transitions cover contributions from sequential as well as superexchange reactions all including reduced bridge states. In contrast, a specific two-electron superexchange mechanism from D -- BA to DBA -- defines K TET (sup) . An analytic dependence of K TET (step) and K TET (sup) on the number of bridging units is presented and different regimes of D-A TET are studied

  9. CMS: Simulated Higgs to two jets and two electrons

    CERN Multimedia

    1997-01-01

    This track is an example of simulated data modelled for the CMS detector on the Large Hadron Collider (LHC) at CERN, which will begin taking data in 2008. Here a Higgs boson is produced which decays into two jets of hadrons and two electrons. The lines represent the possible paths of particles produced by the proton-proton collision in the detector while the energy these particles deposit is shown in blue.

  10. Low threading dislocation density aluminum nitride on silicon carbide through the use of reduced temperature interlayers

    KAUST Repository

    Foronda, Humberto M.; Wu, Feng; Zollner, Christian; Alif, Muhammad Esmed; Saifaddin, Burhan; Almogbel, Abdullah; Iza, Michael; Nakamura, Shuji; DenBaars, Steven P.; Speck, James S.

    2017-01-01

    temperature on the AlN crystal quality, defect density, and surface morphology. The crystal quality was characterized using omega rocking curve scans and the threading dislocation density was determined by plan view transmission electron microscopy. The growth

  11. Reduced Bone Mineral Density in Children With Screening-detected Celiac Disease.

    Science.gov (United States)

    Björck, Sara; Brundin, Charlotte; Karlsson, Magnus; Agardh, Daniel

    2017-11-01

    The aim of the study was to assess whether bone mass and metabolism are impaired in genetically at-risk children with screening-detected celiac disease. Included were 71 children with screening-detected celiac disease diagnosed at 10.0 ± 0.7 (mean ± standard deviation) years and 142 matched controls and 30 children with screening-detected celiac disease diagnosed at 3.3 ± 0.4 years of age presently on a gluten-free diet for 6.9 ± 1.1 years and 60 matched controls. All participants were assessed for bone mineral density (BMD) of total body and spine by dual x-ray absorptiometry, serum 25(OH) vitamin D3, parathyroid hormone (PTH), interleukin (IL)-1β, IL-2, IL-4, IL-5, IL-6, IL-8, IL-10, IL-12p70, IL-13, IL-15, interferon gamma, and tumor necrosis factor alpha. At diagnosis, screening-detected celiac disease children as compared to controls had a mean -0.03 g/cm reduced BMD of both total body and spine (P = 0.009 and P = 0.005, respectively), a mean -11.4 nmol/L lower level of 25(OH) vitamin D3 (P celiac disease as compared to controls (P celiac disease have reduced BMD, lower levels of vitamin D3, higher levels of PTH, and signs of systemic inflammation compared with controls. These differences were not found in celiac disease children on a gluten-free diet, indicating that children with screening-detected celiac disease benefit from an early diagnosis and treatment.

  12. Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles

    Science.gov (United States)

    Mazziotti, David A.; Erdahl, Robert M.

    2001-04-01

    For the description of ground-state correlation phenomena an accurate mapping of many-body quantum mechanics onto four particles is developed. The energy for a quantum system with no more than two-particle interactions may be expressed in terms of a two-particle reduced density matrix (2-RDM), but variational optimization of the 2-RDM requires that it corresponds to an N-particle wave function. We derive N-representability conditions on the 2-RDM that guarantee the validity of the uncertainty relations for all operators with two-particle interactions. One of these conditions is shown to be necessary and sufficient to make the RDM solutions of the dispersion condition equivalent to those from the contracted Schrödinger equation (CSE) [Mazziotti, Phys. Rev. A 57, 4219 (1998)]. In general, the CSE is a stronger N-representability condition than the dispersion condition because the CSE implies the dispersion condition as well as additional N-representability constraints from the Hellmann-Feynman theorem. Energy minimization subject to the representability constraints is performed for a boson model with 10, 30, and 75 particles. Even when traditional wave-function methods fail at large perturbations, the present method yields correlation energies within 2%.

  13. Leveling coatings for reducing the atomic oxygen defect density in protected graphite fiber epoxy composites

    Science.gov (United States)

    Jaworske, D. A.; Degroh, Kim K.; Podojil, G.; McCollum, T.; Anzic, J.

    1992-11-01

    Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low Earth orbit to reach underlying material. One concept of enhancing the lifetime of materials in low Earth orbit is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface tension leveling coating concept, a low viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 A of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a plasma asher. Pinhole populations per unit area were estimated by counting the number of undercut sites observed by scanning electron microscopy. Defect density values of 180,000 defects/sq cm were reduced to about 1000 defects/sq cm as a result of the applied leveling coating. These improvements occur at a mass penalty of about 2.5 mg/sq cm.

  14. Dynamical generalization of a solvable family of two-electron model atoms with general interparticle repulsion

    International Nuclear Information System (INIS)

    Niehaus, T A; Suhai, S; March, N H

    2008-01-01

    Holas, Howard and March (2003 Phys. Lett. A 310 451) have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are characterized by a specific interparticle potential energy u(r 12 ). Here, we make a start on the dynamic generalization of the harmonic external potential, the motivation being the serious criticism levelled recently against the foundations of time-dependent density-functional theory (e.g., Schirmer and Dreuw 2007 Phys. Rev. A 75 022513). In this context, we derive a simplified expression for the time-dependent electron density for arbitrary interparticle interaction, which is fully determined by a one-dimensional non-interacting Hamiltonian. Moreover, a closed solution for the momentum space density in the Moshinsky model is obtained

  15. Heart irradiation reduces microvascular density and accumulation of HSPA1 in mice

    Energy Technology Data Exchange (ETDEWEB)

    Walaszczyk, Anna; Szoltysek, Katarzyna; Jelonek, Karol; Widlak, Piotr [Maria Sklodowska-Curie Memorial Cancer Center and Institute of Oncology Gliwice Branch, Center for Translational Research and Molecular Biology of Cancer, Gliwice (Poland); Polanska, Joanna [Silesian University of Technology, Gliwice (Poland); Doerr, Wolfgang [University of Technology, Department of Radiotherapy and Radiooncology, Medical Faculty Carl Gustav Carus, Dresden (Germany); Medical University Vienna, Department of Radiation Oncology, Applied and Translational Radiobiology (ATRAB), Vienna (Austria); Haagen, Julia [University of Technology, Department of Radiotherapy and Radiooncology, Medical Faculty Carl Gustav Carus, Dresden (Germany); Gabrys, Dorota [Maria Sklodowska-Curie Memorial Cancer Center and Institute of Oncology Gliwice Branch, Department of Radiotherapy, Gliwice (Poland)

    2018-03-15

    Improvement of radiotherapy techniques reduces the exposure of normal tissues to ionizing radiation. However, the risk of radiation-related late effects remains elevated. In the present study, we investigated long-term effects of radiation on heart muscle morphology. We established a mouse model to study microvascular density (MVD), deposition of collagen fibers, and changes in accumulation of heat shock 70 kDa protein 1 (HSPA1) in irradiated heart tissue. Hearts of C57BL/6 mice received a single dose of X-ray radiation in the range 0.2-16 Gy. Analyses were performed 20, 40, and 60 weeks after irradiation. Reduction in MD was revealed as a long-term effect observed 20-60 weeks after irradiation. Moreover, a significant and dose-dependent increase in accumulation of HSPA1, both cytoplasmic and nuclear, was observed in heart tissues collected 20 weeks after irradiation. We also noticed an increase in collagen deposition in hearts treated with higher doses. This study shows that some changes induced by radiation in the heart tissue, such as reduction in microvessel density, increase in collagen deposition, and accumulation of HSPA1, are observed as long-term effects which might be associated with late radiation cardiotoxicity. (orig.) [German] Die Verbesserung der Strahlentherapietechnik reduziert die Exposition von normalen Geweben mit ionisierender Strahlung. Allerdings bleibt das Risiko strahlenbedingter Spaetfolgen erhoeht. In der vorliegenden Studie untersuchten wir die Langzeitwirkung einer Strahlenexposition des Herzmuskels in Bezug auf morphologische Veraenderungen. Wir haben ein Mausmodell etabliert, um die mikrovaskulaere Dichte (MVD), Ablagerung von Kollagenfasern und Veraenderungen der Akkumulation von 70kDa-Hitzeschockprotein 1 (HSPA1) in bestrahltem Herzgewebe zu untersuchen. Maennliche C57BL/6-Maeuse erhielten in Einzeldosen Roentgenstrahlen zwischen 0,2-16 Gy. Die Herzen wurden fuer die Analyse 20, 40 und 60 Wochen nach der Bestrahlung entnommen. Als

  16. Highly absorptive curcumin reduces serum atherosclerotic low-density lipoprotein levels in patients with mild COPD

    Directory of Open Access Journals (Sweden)

    Funamoto M

    2016-08-01

    and hemoglobin A1c and LDL-cholesterol, triglyceride, or high-density lipoprotein-cholesterol levels after treatment were similar for the two groups. However, the percent change in the AT-LDL level was significantly (P=0.020 lower in the Theracurmin® group compared with the placebo group.Conclusion: Theracurmin® reduced levels of atherosclerotic AT-LDL, which may lead to the prevention of future cardiovascular events in mild COPD subjects. Keywords: curcumin, AT-LDL, COPD, atherosclerosis

  17. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    International Nuclear Information System (INIS)

    Appel, H.

    2007-05-01

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f xc from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the propagation

  18. Time-dependent quantum many-body systems. Linear response, electronic transport, and reduced density matrices

    Energy Technology Data Exchange (ETDEWEB)

    Appel, H.

    2007-05-15

    In part I of this work we present a double-pole approximation (DPA) to the response equations of time-dependent density functional theory (TDDFT). The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single-pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange-correlation kernel f{sub xc} from experimental input. We attempt some first steps towards a time-dependent generalization of reduced density matrix functional theory (RDMFT). In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schroedinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single-particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schroedinger equation. We consider the

  19. Electron correlation energy in confined two-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, C.L. [Chemistry Program, Centre College, 600 West Walnut Street, Danville, KY 40422 (United States); Montgomery, H.E., E-mail: ed.montgomery@centre.ed [Chemistry Program, Centre College, 600 West Walnut Street, Danville, KY 40422 (United States); Sen, K.D. [School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India); Thompson, D.C. [Chemistry Systems and High Performance Computing, Boehringer Ingelheim Pharamaceuticals Inc., 900 Ridgebury Road, Ridgefield, CT 06877 (United States)

    2010-09-27

    Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z=0-3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted Hartree-Fock and radial limit energies over a range of confinement radii from 0.05-10a{sub 0}. At small R, the correlation energies approach limiting values that are independent of Z while at intermediate R, systems with Z{>=}1 exhibit a characteristic maximum in the correlation energy resulting from an increase in the angular correlation energy which is offset by a decrease in the radial correlation energy.

  20. Two Electron States in a Quantum Ring on a Sphere

    International Nuclear Information System (INIS)

    Kazaryan, Eduard M.; Shahnazaryan, Vanik A.; Sarkisyan, Hayk A.

    2014-01-01

    Two electron states in a quantum ring on a spherical surface are discussed. The problem is discussed within the frameworks of Russell–Saunders coupling scheme, that is, the spin–orbit coupling is neglected. Treating Coulomb interaction as a perturbation, the energy correction for different states is calculated. The dependence of the Coulomb interaction energy on external polar boundary angle of quantum ring is obtained. In analogue with the helium atom the concept of states exchange time is introduced, and its dependence on geometrical parameters of the ring is shown. (author)

  1. Association Between Changes in the Angle of Mandible and Reduced Bone Mineral Density

    International Nuclear Information System (INIS)

    Rehman, D.; Sarwath, S.; Nigar, N.

    2015-01-01

    Objective: To establish an association between the angle of mandible on an orthopantomogram (OPG) with reduced bone mineral density of femoral neck and spine on Dual Energy X-ray Absorptiometry (DXA) scan. Study Design: Cross-sectional study. Place and Duration of Study: Institute of Basic Medical Sciences (IBMS), Dow University of Health Sciences (DUHS), Karachi, from December 2011 to July 2012. Methodology: Female subjects between 25 and 85 years of age were divided into premenopausal (Group-I) and postmenopausal (Group II) groups. Dual Energy X-ray Absorptiometry (DXA) scan was done to divide Group-I and Group-II into normal (pre A, post A), osteopenic (pre B, post B) and osteoporotic (pre C, post C) groups. Changes seen in angle of mandible on orthopantomogram (OPG) in subgroups of Group-I were compared with each other and with subgroups of Group-II. SPSS version 16 was used to carry out the statistical analysis. Intragroup significance was evaluated through One Way Analysis Of Variance (ANOVA). For intergroup significance independent samples t-test was applied. Results: The angle of mandible (A) was significantly decreased in Intragroup comparison of Group-II (0.035) between Post normal (Post A) vs. Post osteopenic (Post B) groups. Intergroup comparison between Group-I and Group-II (0.005) showed a significant decrease in angle of mandible between Pre osteopenic (Pre B) vs. Post osteopenic (Post B). Conclusion: As decrease in angle of mandible was observed at stage of osteopenia, it can be conveniently used for early detection of osteoporosis. (author)

  2. Dynamics of two-electron excitations in helium

    Energy Technology Data Exchange (ETDEWEB)

    Caldwell, C.D.; Menzel, A.; Frigo, S.P. [Univ. of Central Florida, Orlando, FL (United States)] [and others

    1997-04-01

    Excitation of both electrons in helium offers a unique window for studying electron correlation at the most basic level in an atom in which these two electrons and the nucleus form a three-body system. The authors utilized the first light available at the U-8 undulator-SGM monochromator beamline to investigate the dynamic parameters, partial cross sections, differential cross sections, and photoelectron angular distribution parameters ({beta}), with a high resolving power for the photon beam and at the highly differential level afforded by the use of their electron spectrometer. In parallel, they carried out detailed calculations of the relevant properties by a theoretical approach that is based on the hyperspherical close-coupling method. Partial photoionization cross sections {sigma}{sub n}, and photoelectron angular distributions {beta}{sub n} were measured for all possible final ionic states He{sup +}(n) in the region of the double excitations N(K,T){sup A} up to the N=5 threshold. At a photon energy bandpass of 12 meV below the thresholds N=3, 4, and 5, this level of differentiation offers the most critical assessment of the dynamics of the two-electron excitations to date. The experimental data were seen to be very well described by the most advanced theoretical calculations.

  3. Nonadiabatic two-electron transfer mediated by an irregular bridge

    International Nuclear Information System (INIS)

    Petrov, E.G.; Shevchenko, Ye.V.; May, V.

    2004-01-01

    Nonadiabatic two-electron transfer (TET) mediated by a linear molecular bridge is studied theoretically. Special attention is put on the case of a irregular distribution of bridge site energies as well as on the inter-site Coulomb interaction. Based on the unified description of electron transfer reactions [J. Chem. Phys. 115 (2001) 7107] a closed set of kinetic equations describing the TET process is derived. A reduction of this set to a single exponential donor-acceptor (D-A) TET is performed together with a derivation of an overall D-A TET rate. The latter contains a contribution of the stepwise as well as of the concerted route of D-A TET. The stepwise contribution is determined by two single-electron steps each of them associated with a sequential and a superexchange pathway. A two-electron unistep superexchange transition between the D and A forms the concerted contribution to the overall rate. Both contributions are analyzed in their dependency on the bridge length. The irregular distribution of the bridge site energies as well as the influence of the Coulomb interaction facilitates the D-A TET via a modification of the stepwise and the concerted part of the overall rate. At low temperatures and for short bridges with a single or two units the concerted contribution exceeds the stepwise contribution. If the bridge contains more than two units, the stepwise contribution dominates the overall rate

  4. Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model

    International Nuclear Information System (INIS)

    Requist, Ryan; Pankratov, Oleg

    2011-01-01

    We prove that if the two-body terms in the equation of motion for the one-body reduced density matrix are approximated by ground-state functionals, the eigenvalues of the one-body reduced density matrix (occupation numbers) remain constant in time. This deficiency is related to the inability of such an approximation to account for relative phases in the two-body reduced density matrix. We derive an exact differential equation giving the functional dependence of these phases in an interacting Landau-Zener model and study their behavior in short- and long-time regimes. The phases undergo resonances whenever the occupation numbers approach the boundaries of the interval [0,1]. In the long-time regime, the occupation numbers display correlation-induced oscillations and the memory dependence of the functionals assumes a simple form.

  5. Reduced density of the herbivorous urchin Diadema antillarum inside a Caribbean marine reserve linked to increased predation pressure by fishes

    Science.gov (United States)

    Harborne, A. R.; Renaud, P. G.; Tyler, E. H. M.; Mumby, P. J.

    2009-09-01

    Disease has dramatically reduced populations of the herbivorous urchin Diadema antillarum Philippi on Caribbean reefs, contributing to an increased abundance of macroalgae and reduction of coral cover. Therefore, recovery of D. antillarum populations is critically important, but densities are still low on many reefs. Among the many potential factors limiting these densities, the focus of this study is on predation pressure by fishes. Marine reserves provide opportunities to examine large-scale manipulations of predator-prey interactions and, therefore, D. antillarum densities were compared inside and outside a reserve in The Bahamas (Exuma Cays Land and Sea Park; ECLSP). Urchins and their fish predators were surveyed at nine sites inside and outside the ECLSP. Because of lower fishing effort, the total biomass of urchin predators, weighted by their dietary preferences for urchins, was significantly higher inside the ECLSP. Furthermore, fish community structure was significantly different inside the Park because of the increased biomass of the majority of species. No urchins were seen inside the ECLSP and this was significantly lower than the density of 0.04 urchin m-2 outside the Park. Regression analysis indicated that the relationship between the biomass of urchin predators and the proportion of transects containing urchins was non-linear, suggesting that small increases in fish biomass dramatically reduce urchin abundances. The link between lower density of urchins and higher density of their predators inside the ECLSP is strengthened by discounting five alternative primary mechanisms (variations in macroalgal cover, larval supply, environmental setting, density of other urchin species and abundance of predators not surveyed). Caribbean marine reserves have an important conservation role, but increased fish predation appears to reduce densities of D. antillarum. Urchins currently have limited functional significance on Bahamian reefs, but any future recovery of

  6. Confined quantum systems: spectral properties of two-electron quantum dots

    International Nuclear Information System (INIS)

    Sako, T; Diercksen, G H F

    2003-01-01

    The spectrum, electron-density distribution and ground-state correlation energy of two electrons confined by an anisotropic harmonic oscillator potential have been studied for different confinement strengths ω by using the quantum chemical configuration interaction (CI) method employing a large Cartesian anisotropic Gaussian basis set and a full CI wavefunction. Energy level diagrams and electron-density distributions are displayed for selected electronic states and confinement parameters. The total energy and spacing between energy levels increase in all cases with increasing ω. The energy level structure cannot be matched by scaling with respect to ω. The correlation energy of the ground state is comparable in magnitude to that of the helium atom. It increases for increasing ω. The percentage of the correlation energy with respect to the total energy of the ground state is considerably larger than that of the helium atom

  7. Formation of presheath and current-free double layer in a two-electron-temperature plasma

    International Nuclear Information System (INIS)

    Sato, Kunihiro; Miyawaki, Fujio

    1992-02-01

    Development of the steady-state potential in a two-temperature-electron plasma in contact with the wall is investigated analytically. It is shown that if the hot- to cold electron temperature ratio is greater than ten, the potential drop in the presheath, which is allowed to have either a small value characterized by the cold electrons or a large value by the hot electrons, discontinuously changes at a critical value for the hot- to total electron density ratio. It is also found that the monotonically decreasing potential structure which consists of the first presheath, a current-free double layer, the second presheath, and the sheath can be steadily formed in a lower range of the hot- to total electron density ratio around the critical value. The current-free double layer is set up due to existence of the two electron species and cold ions generated by ionization so as to connect two presheath potentials at different levels. (author)

  8. Human Responding on Random-Interval Schedules of Response-Cost Punishment: The Role of Reduced Reinforcement Density

    Science.gov (United States)

    Pietras, Cynthia J.; Brandt, Andrew E.; Searcy, Gabriel D.

    2010-01-01

    An experiment with adult humans investigated the effects of response-contingent money loss (response-cost punishment) on monetary-reinforced responding. A yoked-control procedure was used to separate the effects on responding of the response-cost contingency from the effects of reduced reinforcement density. Eight adults pressed buttons for money…

  9. Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton

    2015-01-01

    Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...

  10. Positive Celiac Disease Serology and Reduced Bone Mineral Density in Adult Women

    Directory of Open Access Journals (Sweden)

    Donald R Duerksen

    2010-01-01

    Full Text Available BACKGROUND: Low bone density and osteoporosis have been demonstrated in celiac disease populations in Europe, South America and the United States. Serological testing with tissue transglutaminase (TTG and immunoglobulin A endomysial (EMA antibodies is highly specific for celiac disease, while antigliadin antibody (AGA testing is less specific.

  11. Complex dynamics in planar two-electron quantum dots

    International Nuclear Information System (INIS)

    Schroeter, Sebastian Josef Arthur

    2013-01-01

    Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two-electron quantum dots an

  12. Complex dynamics in planar two-electron quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Schroeter, Sebastian Josef Arthur

    2013-06-25

    Quantum dots play an important role in a wide range of recent experimental and technological developments. In particular they are promising candidates for realisations of quantum bits and further applications in quantum information theory. The harmonically confined Hooke's atom model is experimentally verified and separates in centre-of-mass and relative coordinates. Findings that are contradictory to this separability call for an extension of the model, in particular changing the confinement potential. In order to study effects of an anharmonic confinement potential on spectral properties of planar two-electron quantum dots a sophisticated numerical approach is developed. Comparison between the Helium atom, Hooke's atom and an anharmonic potential model are undertaken in order to improve the description of quantum dots. Classical and quantum features of complexity and chaos are investigated and used to characterise the dynamics of the system to be mixed regular-chaotic. Influence of decoherence can be described by quantum fidelity, which measures the effect of a perturbation on the time evolution. The quantum fidelity of eigenstates of the system depends strongly on the properties of the perturbation. Several methods for solving the time-dependent Schrödinger equation are implemented and a high level of accuracy for long time evolutions is achieved. The concept of offset entanglement, the entanglement of harmonic models in the noninteracting limit, is introduced. This concept explains different questions raised in the literature for harmonic quantum dot models, recently. It shows that only in the groundstate the electrons are not entangled in the fermionic sense. The applicability, validity, and origin of Hund's first rule in general quantum dot models is further addressed. In fact Hund's first rule is only applicable, and in this case also valid, for one pair of singlet and triplet states in Hooke's atom. For more realistic models of two-electron

  13. Solitary Langmuir waves in two-electron temperature plasma

    Science.gov (United States)

    Prudkikh, V. V.; Prudkikh

    2014-06-01

    Nonlinear interaction of Langmuir and ion-acoustic waves in two-electron temperature plasma is investigated. New integrable wave interaction regime was discovered, this regime corresponds to the Langmuir soliton with three-hump amplitude, propagating with a speed close to the ion-sound speed in the conditions of strong non-isothermality of electronic components. It was discovered that besides the known analytical solution in the form of one- and two-hump waves, there exists a range of solutions in the form of solitary waves, which in the form of envelope has multi-peak structure and differs from the standard profiles described by hyperbolic functions. In case of fixed plasma parameters, different group velocities correspond to the waves with different number of peaks. It is found that the Langmuir wave package contains both even and uneven numbers of oscillations. Low-frequency potential here has uneven number of peaks. Interrelation of obtained and known earlier results are also discussed.

  14. Dimensional perturbation theory for the two-electron atom

    International Nuclear Information System (INIS)

    Goodson, D.Z.

    1987-01-01

    Perturbation theory in δ = 1/D, where D is the dimensionality of space, is applied to the two-electron atom. In Chapter 1 an efficient procedure for calculating the coefficients of the perturbation series for the ground-state energy is developed using recursion relations between the moments of the coordinate operators. Results through tenth order are presented. The series is divergent, but Pade summation gives results comparable in accuracy to the best configuration-interaction calculations. The singularity structure of the Pade approximants confirms the hypothesis that the energy as a function of δ has an infinite sequence of poles on the negative real axis that approaches an essential singularity at δ = O. The essential singularity causes the divergence of the perturbation series. There are also two poles at δ = 1 that slow the asymptotic convergence of the low-order terms. In Chapter 2, various techniques are demonstrated for removing the effect of these poles, and accurate results are thereby obtained, even at very low order. In Chapter 3, the large D limit of the correlation energy (CE) is investigated. In the limit D → infinity it is only 35% smaller than at D = 3. It can be made to vanish in the limit by modifying the Hartree-Fock (HF) wavefunction. In Chapter 4, perturbation theory is applied to the Hooke's-law model of the atom. Prospects for treating more-complicated systems are briefly discussed

  15. Theoretical description of high-lying two-electrons states

    International Nuclear Information System (INIS)

    Greene, C.H.; Cavagnero, M.; Sadeghpour, H.R.

    1993-01-01

    Within the past two years, experiments on high-lying doubly-excited states in He and H- have shown spectra at energies near excited hydrogenic thresholds having principal quantum numbers in the range N=5--9. While they display some nontrivial complexities, the spectra are tremendously simpler than might be anticipated on the basis of independent electron models, in that only a small fraction of the total number of anticipated resonances are observed experimentally. Moreover, for principal quantum number N that are not too high, specifically N - , the resonance positions are described accurately by adiabatic calculations using hyperspherical coordinates and can be parametrized by a remarkably simple two-electron Rydberg formula. The observed propensity for excitation of only a small subset of the possible resonance states has been codified by several groups into approximate selection rules based on alternative (but apparently equivalent) classification schemes. Comparatively few attempts have been made at quantitative tests of the validity of these rules. The present review describes recent efforts to quantify their accuracy and limitations using R-matrix and quantum defect techniques, and Smith's delay-time matrix. Prospensity rules for exciting different degrees of freedom are found to differ greatly in their degree of validity

  16. Exercise-induced rib stress fractures: influence of reduced bone mineral density

    DEFF Research Database (Denmark)

    Vinther, Anders; Kanstrup, Inge-Lis; Christiansen, Erik

    2005-01-01

    study investigated BMD in seven Danish national team rowers with previous rib stress fracture (RSF) and 7 controls (C) matched for gender, age, height, weight and training experience. Total body scan and specific scans of the lumbar spine (L2-L4), femoral neck and distal radius were performed using......Exercise-induced rib stress fractures have been reported frequently in elite rowers during the past decade. The etiology of rib stress fractures is unclear, but low bone mineral density (BMD) has been suggested to be a potential risk factor for stress fractures in weight-bearing bones. The present...... density may be a potential risk factor for the development of exercise-induced rib stress fractures in elite rowers....

  17. The effect of reduced air density on streamer-to-leader transition and on properties of long positive leader

    International Nuclear Information System (INIS)

    Bazelyan, E M; Raizer, Yu P; Aleksandrov, N L

    2007-01-01

    New results of observations of the leader process in a pressure chamber are presented for reduced air pressures. The analysis of these data and observations of the leader discharge in peak regions shows that the length of the leader tip and some other characteristics vary by several times as pressure decreases from 1 to 0.3 atm, whereas, under the conditions considered, the leader velocity remains almost independent of air density, the leader current being the same. These data are used to extract relationships between discharge parameters. It is shown that, at reduced air densities, electric field in a 'young' section of the leader channel exceeds electric field in the streamer zone. Therefore, transition of the leader process to the final-jump phase is not inevitably followed by a breakdown of the gap for reduced pressures, as opposed to the discharge in atmospheric pressure air. The model suggested previously by the authors for the streamer-to- leader transition at atmospheric pressure is amended to take into account hydrodynamic expansion of the channel and used to simulate the process at a relative air density of 0.3. The calculated results are used to interpret the observations of the leader process at reduced air pressures

  18. High energy density asymmetric supercapacitors with a nickel oxide nanoflake cathode and a 3D reduced graphene oxide anode

    Science.gov (United States)

    Luan, Feng; Wang, Gongming; Ling, Yichuan; Lu, Xihong; Wang, Hanyu; Tong, Yexiang; Liu, Xiao-Xia; Li, Yat

    2013-08-01

    Here we demonstrate a high energy density asymmetric supercapacitor with nickel oxide nanoflake arrays as the cathode and reduced graphene oxide as the anode. Nickel oxide nanoflake arrays were synthesized on a flexible carbon cloth substrate using a seed-mediated hydrothermal method. The reduced graphene oxide sheets were deposited on three-dimensional (3D) nickel foam by hydrothermal treatment of nickel foam in graphene oxide solution. The nanostructured electrodes provide a large effective surface area. The asymmetric supercapacitor device operates with a voltage of 1.7 V and achieved a remarkable areal capacitance of 248 mF cm-2 (specific capacitance of 50 F g-1) at a charge/discharge current density of 1 mA cm-2 and a maximum energy density of 39.9 W h kg-1 (based on the total mass of active materials of 5.0 mg). Furthermore, the device showed an excellent charge/discharge cycling performance in 1.0 M KOH electrolyte at a current density of 5 mA cm-2, with a capacitance retention of 95% after 3000 cycles.

  19. High energy density asymmetric supercapacitors with a nickel oxide nanoflake cathode and a 3D reduced graphene oxide anode.

    Science.gov (United States)

    Luan, Feng; Wang, Gongming; Ling, Yichuan; Lu, Xihong; Wang, Hanyu; Tong, Yexiang; Liu, Xiao-Xia; Li, Yat

    2013-09-07

    Here we demonstrate a high energy density asymmetric supercapacitor with nickel oxide nanoflake arrays as the cathode and reduced graphene oxide as the anode. Nickel oxide nanoflake arrays were synthesized on a flexible carbon cloth substrate using a seed-mediated hydrothermal method. The reduced graphene oxide sheets were deposited on three-dimensional (3D) nickel foam by hydrothermal treatment of nickel foam in graphene oxide solution. The nanostructured electrodes provide a large effective surface area. The asymmetric supercapacitor device operates with a voltage of 1.7 V and achieved a remarkable areal capacitance of 248 mF cm(-2) (specific capacitance of 50 F g(-1)) at a charge/discharge current density of 1 mA cm(-2) and a maximum energy density of 39.9 W h kg(-1) (based on the total mass of active materials of 5.0 mg). Furthermore, the device showed an excellent charge/discharge cycling performance in 1.0 M KOH electrolyte at a current density of 5 mA cm(-2), with a capacitance retention of 95% after 3000 cycles.

  20. The density of parasympathetic axons is reduced in the exocrine pancreas of individuals recently diagnosed with type 1 diabetes.

    Science.gov (United States)

    Lundberg, Marcus; Lindqvist, Andreas; Wierup, Nils; Krogvold, Lars; Dahl-Jørgensen, Knut; Skog, Oskar

    2017-01-01

    To elucidate the etiology of type 1 diabetes, the affected pancreas needs to be thoroughly characterized. Pancreatic innervation has been suggested to be involved in the pathology of the disease and a reduction of sympathetic innervation of the islets was recently reported. In the present study, we hypothesized that parasympathetic innervation would be altered in the type 1 diabetes pancreas. Human pancreatic specimens were obtained from a unique cohort of individuals with recent onset or long standing type 1 diabetes. Density of parasympathetic axons was assessed by immunofluorescence and morphometry. Our main finding was a reduced density of parasympathetic axons in the exocrine, but not endocrine compartment of the pancreas in individuals with recent onset type 1 diabetes. The reduced density of parasympathetic axons in the exocrine compartment could have functional implications, e.g. be related to the exocrine insufficiency reported in type 1 diabetes patients. Further studies are needed to understand whether reduced parasympathetic innervation is a cause or consequence of type 1 diabetes.

  1. The density of parasympathetic axons is reduced in the exocrine pancreas of individuals recently diagnosed with type 1 diabetes.

    Directory of Open Access Journals (Sweden)

    Marcus Lundberg

    Full Text Available To elucidate the etiology of type 1 diabetes, the affected pancreas needs to be thoroughly characterized. Pancreatic innervation has been suggested to be involved in the pathology of the disease and a reduction of sympathetic innervation of the islets was recently reported. In the present study, we hypothesized that parasympathetic innervation would be altered in the type 1 diabetes pancreas. Human pancreatic specimens were obtained from a unique cohort of individuals with recent onset or long standing type 1 diabetes. Density of parasympathetic axons was assessed by immunofluorescence and morphometry. Our main finding was a reduced density of parasympathetic axons in the exocrine, but not endocrine compartment of the pancreas in individuals with recent onset type 1 diabetes. The reduced density of parasympathetic axons in the exocrine compartment could have functional implications, e.g. be related to the exocrine insufficiency reported in type 1 diabetes patients. Further studies are needed to understand whether reduced parasympathetic innervation is a cause or consequence of type 1 diabetes.

  2. Chronic migraine is associated with reduced corneal nerve fiber density and symptoms of dry eye.

    Science.gov (United States)

    Kinard, Krista I; Smith, A Gordon; Singleton, J Robinson; Lessard, Margaret K; Katz, Bradley J; Warner, Judith E A; Crum, Alison V; Mifflin, Mark D; Brennan, Kevin C; Digre, Kathleen B

    2015-04-01

    We used in vivo corneal confocal microscopy to investigate structural differences in the sub-basal corneal nerve plexus in chronic migraine patients and a normal population. We used a validated questionnaire and tests of lacrimal function to determine the prevalence of dry eye in the same group of chronic migraine patients. Activation of the trigeminal system is involved in migraine. Corneal nociceptive sensation is mediated by trigeminal axons that synapse in the gasserian ganglion and the brainstem, and serve nociceptive, protective, and trophic functions. Noninvasive imaging of the corneal sub-basal nerve plexus is possible with in vivo corneal confocal microscopy. For this case-control study, we recruited chronic migraine patients and compared them with a sex- and age-similar group of control subjects. Patients with peripheral neuropathy, a disease known to be associated with a peripheral neuropathy, or prior corneal or intraocular surgery were excluded. Participants underwent in vivo corneal confocal microscopy using a Heidelberg Retinal Tomography III confocal microscope with a Rostock Cornea Module. Nerve fiber length, nerve branch density, nerve fiber density, and tortuosity coefficient were measured using established methodologies. Migraine participants underwent testing of basal tear production with proparacaine, corneal sensitivity assessment with a cotton-tip applicator, measurement of tear break-up time, and completion of a validated dry eye questionnaire. A total of 19 chronic migraine patients and 30 control participants completed the study. There were no significant differences in age or sex. Nerve fiber density was significantly lower in migraine patients compared with controls (48.4 ± 23.5 vs. 71.0 ± 15.0 fibers/mm2 , P dry eye syndrome. We found that in the sample used in this study, the presence of structural changes in nociceptive corneal axons lends further support to the hypothesis that the trigeminal system plays a critical role

  3. Expanding the reduced-current approach for thermoelectric generators to achieve higher volumetric power density

    DEFF Research Database (Denmark)

    Wijesooriyage, Waruna Dissanayaka; Rosendahl, Lasse

    2015-01-01

    Thermoelectrics are candidate niche electrical generator devices for energy management. At present, scientists are more focused on thermoelectric (TE) material development, but the TE module design procedure is still in a relatively virgin state. One of the most well-known methods is the reduced ...

  4. Sublethal Dosage of Imidacloprid Reduces the Microglomerular Density of Honey Bee Mushroom Bodies

    Science.gov (United States)

    Peng, Yi-Chan; Yang, En-Cheng

    2016-01-01

    The dramatic loss of honey bees is a major concern worldwide. Previous studies have indicated that neonicotinoid insecticides cause behavioural abnormalities and have proven that exposure to sublethal doses of imidacloprid during the larval stage decreases the olfactory learning ability of adults. The present study shows the effect of sublethal doses of imidacloprid on the neural development of the honey bee brain by immunolabelling synaptic units in the calyces of mushroom bodies. We found that the density of the synaptic units in the region of the calyces, which are responsible for olfactory and visual functions, decreased after being exposed to a sublethal dose of imidacloprid. This not only links a decrease in olfactory learning ability to abnormal neural connectivity but also provides evidence that imidacloprid damages the development of the nervous system in regions responsible for both olfaction and vision during the larval stage of the honey bee. PMID:26757950

  5. Imaging the square of the correlated two-electron wave function of a hydrogen molecule.

    Science.gov (United States)

    Waitz, M; Bello, R Y; Metz, D; Lower, J; Trinter, F; Schober, C; Keiling, M; Lenz, U; Pitzer, M; Mertens, K; Martins, M; Viefhaus, J; Klumpp, S; Weber, T; Schmidt, L Ph H; Williams, J B; Schöffler, M S; Serov, V V; Kheifets, A S; Argenti, L; Palacios, A; Martín, F; Jahnke, T; Dörner, R

    2017-12-22

    The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the constituents is decisive and the spatial and the momentum distribution of one electron depends on those of the other electrons and the nuclei. Such correlations have escaped direct observation by imaging techniques so far. Here, we implement an imaging scheme which visualizes correlations between electrons by coincident detection of the reaction fragments after high energy photofragmentation. With this technique, we examine the H 2 two-electron wave function in which electron-electron correlation beyond the mean-field level is prominent. We visualize the dependence of the wave function on the internuclear distance. High energy photoelectrons are shown to be a powerful tool for molecular imaging. Our study paves the way for future time resolved correlation imaging at FELs and laser based X-ray sources.

  6. Early density management of longleaf pine reduces susceptibility to ice storm damage

    Science.gov (United States)

    Timothy B. Harrington; Thaddeus A. Harrington

    2016-01-01

    The Pax winter storm of February 2014 caused widespread damage to forest stands throughout the southeastern U.S. In a long-term study of savanna plant community restoration at the Savannah River Site, Aiken, SC, precommercial thinning (PCT) of 8- to 11-year-old plantations of longleaf pine (Pinus palustris) in 1994 reduced...

  7. Diminished UV-absorbing nets reduce the Spreads and population density of Macrosiphum euphorbiae in lettuce.

    OpenAIRE

    Legarrea, S.; Díaz, B. M.; Plaza, M.; Barrios, L.; Morales, Ignacio; Viñuela Sandoval, Elisa; Fereres Castiel, Alberto

    2012-01-01

    UV-absorbing covers reduce the incidence of injurious insect pests and viruses in protected crops. In the present study, the effect of a UV-absorbing net (Bionet) on the spatio-temporal dynamics of the potato aphid on lettuce plants was evaluated. A field experiment was conducted during three seasons in two identical tunnels divided in four plots. A set of lettuce plants were artificially infested with Macrosiphum euphorbiae adults and the population was estimated by counting aphids on ev...

  8. Reduced astrocyte density underlying brain volume reduction in activity-based anorexia rats

    Science.gov (United States)

    Frintrop, Linda; Liesbrock, Johanna; Paulukat, Lisa; Johann, Sonja; Kas, Martien J; Tolba, Rene; Heussen, Nicole; Neulen, Joseph; Konrad, Kerstin; Herpertz-Dahlmann, Beate; Beyer, Cordian; Seitz, Jochen

    2018-04-01

    Severe grey and white matter volume reductions were found in patients with anorexia nervosa (AN) that were linked to neuropsychological deficits while their underlying pathophysiology remains unclear. For the first time, we analysed the cellular basis of brain volume changes in an animal model (activity-based anorexia, ABA). Female rats had 24 h/day running wheel access and received reduced food intake until a 25% weight reduction was reached and maintained for 2 weeks. In ABA rats, the volumes of the cerebral cortex and corpus callosum were significantly reduced compared to controls by 6% and 9%, respectively. The number of GFAP-positive astrocytes in these regions decreased by 39% and 23%, total astrocyte-covered area by 83% and 63%. In neurons no changes were observed. The findings were complemented by a 60% and 49% reduction in astrocyte (GFAP) mRNA expression. Volumetric brain changes in ABA animals mirror those in human AN patients. These alterations are associated with a reduction of GFAP-positive astrocytes as well as GFAP expression. Reduced astrocyte functioning could help explain neuronal dysfunctions leading to symptoms of rigidity and impaired learning. Astrocyte loss could constitute a new research target for understanding and treating semi-starvation and AN.

  9. Recreational Trails Reduce the Density of Ground-Dwelling Birds in Protected Areas

    Science.gov (United States)

    Thompson, Bill

    2015-05-01

    Recreational disturbance associated with trails has been identified as one of the major factors causing a decline of native biodiversity within protected areas. However, despite the negative impacts that recreation can have on biodiversity, providing public access to nature is critical for the future of the conservation of biodiversity. As such, many protected area managers are looking for tools to help maintain a balance between public access and biodiversity conservation. The objectives of this study were to examine the impacts of recreational trails on forest-dwelling bird communities in eastern North America, identify functional guilds which are particularly sensitive to recreational trails, and derive guidelines for trail design to assist in managing the impacts of recreational trails on forest-dwelling birds. Trails within 24 publicly owned natural areas were mapped, and breeding bird communities were described with the use of point count surveys. The density of forest birds, particularly of those species which nest or forage on the ground, were significantly positively influenced by the amount of trail-free refuge habitat. Although management options to control trail use in non-staffed protected areas are limited, this study suggests that protected area managers could design and maintain a trail network that would minimize impacts on resident wildlife, while providing recreational opportunities for visitors, by designing their trail network to maximize the area of trail-free habitat.

  10. Reduced bone mineral density in adult women diagnosed with menstrual disorders during adolescence.

    Science.gov (United States)

    Wiksten-Almströmer, Marianne; Hirschberg, Angelica Lindën; Hagenfeldt, Kerstin

    2009-01-01

    To evaluate the long-term effects on bone mineral density (BMD) in women diagnosed with menstrual disorders in their adolescence. Prospective follow-up study six years after the initial investigation. A youth clinic that is part of the school health system in Stockholm. Eighty-seven women diagnosed with secondary amenorrhea or oligomenorrhea in adolescence. Subjects underwent gynecological examination, evaluation of eating behavior and physical activity. Whole body Dual Energy X-ray Absorptiometry was used for measurement of BMD. BMD. The overall frequency of osteopenia/osteoporosis was 52%, and three girls had osteoporosis. Women with previous secondary amenorrhea had significantly lower BMD in the pelvis and lumbar spine than those with previous oligomenorrhea. The strongest predictor of low BMD was a restrictive eating disorder in adolescence and the most important counteraction was high physical activity at follow-up and a body mass index (BMI) > or = 22. Persistent menstrual dysfunction at follow-up was associated with polycystic ovary syndrome and lower frequency of osteopenia. This clinical follow-up study has demonstrated a high frequency of osteopenia in women diagnosed with menstrual disorders in adolescence. Previous anorectic behavior was the strongest negative predictor of BMD. It is important to pay attention to an underlying eating disorder in young women with menstrual dysfunction in order to promote bone health.

  11. Recreational trails reduce the density of ground-dwelling birds in protected areas.

    Science.gov (United States)

    Thompson, Bill

    2015-05-01

    Recreational disturbance associated with trails has been identified as one of the major factors causing a decline of native biodiversity within protected areas. However, despite the negative impacts that recreation can have on biodiversity, providing public access to nature is critical for the future of the conservation of biodiversity. As such, many protected area managers are looking for tools to help maintain a balance between public access and biodiversity conservation. The objectives of this study were to examine the impacts of recreational trails on forest-dwelling bird communities in eastern North America, identify functional guilds which are particularly sensitive to recreational trails, and derive guidelines for trail design to assist in managing the impacts of recreational trails on forest-dwelling birds. Trails within 24 publicly owned natural areas were mapped, and breeding bird communities were described with the use of point count surveys. The density of forest birds, particularly of those species which nest or forage on the ground, were significantly positively influenced by the amount of trail-free refuge habitat. Although management options to control trail use in non-staffed protected areas are limited, this study suggests that protected area managers could design and maintain a trail network that would minimize impacts on resident wildlife, while providing recreational opportunities for visitors, by designing their trail network to maximize the area of trail-free habitat.

  12. Conceptual study of multiphase structure of high uranium density alloys to reduce chemical interaction

    International Nuclear Information System (INIS)

    Savchenko, A.

    2014-01-01

    The basic factor that limits the serviceability of fuel elements developing in the framework of RERTR Program (transition from HEU to LEU fuel of research reactors) is interaction between U10Mo fuel and aluminium matrix . Interaction results in extra swelling of fuels, disappearance of a heat conducting matrix, a temperature rise in the fuel centre, penetration porosity, etc. Several methods exist to prevent fuel-matrix interaction. In terms of simplifying fuel element fabrication technology and reducing interaction, doping of fuel is the most optimal version

  13. Scanning laser densitometry and color perimetry demonstrate reduced photopigment density and sensitivity in two patients with retinal degeneration.

    Science.gov (United States)

    Tornow, R P; Stilling, R; Zrenner, E

    1999-10-01

    To test the feasibility of scanning laser densitometry with a modified Rodenstock scanning laser ophthalmoscope (SLO) to measure the rod and cone photopigment distribution in patients with retinal diseases. Scanning laser densitometry was performed using a modified Rodenstock scanning laser ophthalmoscope. The distribution of the photopigments was calculated from dark adapted and bleached images taken with the 514 nm laser of the SLO. This wavelength is absorbed by rod and cone photopigments. Discrimination is possible due to their different spatial distribution. Additionally, to measure retinal sensitivity profiles, dark adapted two color static perimetry with a Tübinger manual perimeter was performed along the horizontal meridian with 1 degree spacing. A patient with retinitis pigmentosa had slightly reduced photopigment density within the central +/- 5 degrees but no detectable photopigment for eccentricities beyond 5 degrees. A patient with cone dystrophy had nearly normal pigment density beyond +/- 5 degrees, but considerably reduced photopigment density within the central +/- 5 degrees. Within the central +/- 5 degrees, the patient with retinitis pigmentosa had normal sensitivity for the red stimulus and reduced sensitivity for the green stimulus. There was no measurable function beyond 7 degrees. The patient with cone dystrophy had normal sensitivity for the green stimulus outside the foveal center and reduced sensitivity for the red stimulus at the foveal center. The results of color perimetry for this patient with a central scotoma were probably influenced by eccentric fixation. Scanning laser densitometry with a modified Rodenstock SLO is a useful method to assess the human photopigment distribution. Densitometry results were confirmed by dark adapted two color static perimetry. Photopigment distribution and retinal sensitivity profiles can be measured with high spatial resolution. This may help to measure exactly the temporal development of retinal

  14. Fipronil application on rice paddy fields reduces densities of common skimmer and scarlet skimmer

    Science.gov (United States)

    Kasai, Atsushi; Hayashi, Takehiko I.; Ohnishi, Hitoshi; Suzuki, Kazutaka; Hayasaka, Daisuke; Goka, Koichi

    2016-01-01

    Several reports suggested that rice seedling nursery-box application of some systemic insecticides (neonicotinoids and fipronil) is the cause of the decline in dragonfly species noted since the 1990s in Japan. We conducted paddy mesocosm experiments to investigate the effect of the systemic insecticides clothianidin, fipronil and chlorantraniliprole on rice paddy field biological communities. Concentrations of all insecticides in the paddy water were reduced to the limit of detection within 3 months after application. However, residuals of these insecticides in the paddy soil were detected throughout the experimental period. Plankton species were affected by clothianidin and chlorantraniliprole right after the applications, but they recovered after the concentrations decreased. On the other hand, the effects of fipronil treatment, especially on Odonata, were larger than those of any other treatment. The number of adult dragonflies completing eclosion was severely decreased in the fipronil treatment. These results suggest that the accumulation of these insecticides in paddy soil reduces biodiversity by eliminating dragonfly nymphs, which occupy a high trophic level in paddy fields. PMID:26979488

  15. Optimising yield and resource utilisation of summer maize under the conditions of increasing density and reducing nitrogen fertilization

    Science.gov (United States)

    Wei, Shanshan; Wang, Xiangyu; Zhu, Qicen; Jiang, Dong; Dong, Shuting

    2017-12-01

    The inefficient use of resources always poses risks of maize ( Zea mays L.) yield reduction in China. We performed this research to monitor the effects of increasing plant density and reducing nitrogen (N) rate on radiation-use efficiency (RUE), N efficiency traits, grain yield (GY) and their inter-relationships. Besides, whether GY and resource-use efficiency can both be maximized was examined. Hence, a 2-year field experiment was conducted using a widely grown variety "Denghai 618" in Shandong, China. Treatments contained two different plant densities [67,500 (D1) and 97,500 (D2) plant ha-1] and three N levels [0 (N-2), 180 (N-1), 360 (Nck) kg ha-1], set D1Nck as control. Significant increases in grain yield, biomass, RUE, above-ground N uptake (AGN) and N efficiency were observed when density increased from D1 to D2. Declining N application was accompanied by reductions in yield, RUE and AGN especially under high density, yet an obvious improvement in N recovery efficiency (NRE), agronomic N efficiency and N partial factor productivity. The increased GY was positive related with population biomass ( r = 0.895**), RUE ( r = 0.769**) and AGN ( r = 0.923**), whereas it has no significant correlation with N efficiency. In this study, D2Nck obtained 18.8, 17.9, 24.8 and 29.7% higher grain yield, RUE, AGN and NRE respectively, compared to control, optimizing both yield and the efficiencies of radiation and N use. Furthermore, higher yield and RUE with more desirable N efficiency may be possible via optimizing density and N rate combination.

  16. Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions

    Science.gov (United States)

    Hoy, Erik P.; Mazziotti, David A.; Seideman, Tamar

    2017-11-01

    Can an electronic device be constructed using only a single molecule? Since this question was first asked by Aviram and Ratner in the 1970s [Chem. Phys. Lett. 29, 277 (1974)], the field of molecular electronics has exploded with significant experimental advancements in the understanding of the charge transport properties of single molecule devices. Efforts to explain the results of these experiments and identify promising new candidate molecules for molecular devices have led to the development of numerous new theoretical methods including the current standard theoretical approach for studying single molecule charge transport, i.e., the non-equilibrium Green's function formalism (NEGF). By pairing this formalism with density functional theory (DFT), a wide variety of transport problems in molecular junctions have been successfully treated. For some systems though, the conductance and current-voltage curves predicted by common DFT functionals can be several orders of magnitude above experimental results. In addition, since density functional theory relies on approximations to the exact exchange-correlation functional, the predicted transport properties can show significant variation depending on the functional chosen. As a first step to addressing this issue, the authors have replaced density functional theory in the NEGF formalism with a 2-electron reduced density matrix (2-RDM) method, creating a new approach known as the NEGF-RDM method. 2-RDM methods provide a more accurate description of electron correlation compared to density functional theory, and they have lower computational scaling compared to wavefunction based methods of similar accuracy. Additionally, 2-RDM methods are capable of capturing static electron correlation which is untreatable by existing NEGF-DFT methods. When studying dithiol alkane chains and dithiol benzene in model junctions, the authors found that the NEGF-RDM predicts conductances and currents that are 1-2 orders of magnitude below

  17. Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry.

    Science.gov (United States)

    Zhang, Peng; Yuly, Jonathon L; Lubner, Carolyn E; Mulder, David W; King, Paul W; Peters, John W; Beratan, David N

    2017-09-19

    How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature appears to have addressed these challenges by coupling thermodynamically uphill and downhill electron transfer reactions, using two-electron donor cofactors that have very different potentials for the removal of the first and second electron. Although electron bifurcation is carried out with near perfection from the standpoint of energy conservation and electron delivery yields, it is a biological energy transduction paradigm that has only come into focus recently. This Account provides an exegesis of the biophysical principles that underpin electron bifurcation. Remarkably, bifurcating electron transfer (ET) proteins typically send one electron uphill and one electron downhill by similar energies, such that the overall reaction is spontaneous, but not profligate. Electron bifurcation in the NADH-dependent reduced ferredoxin: NADP + oxidoreductase I (Nfn) is explored in detail here. Recent experimental progress in understanding the structure and function of Nfn allows us to dissect its workings in the framework of modern ET theory. The first electron that leaves the two-electron donor flavin (L-FAD) executes a positive free energy "uphill" reaction, and the departure of this electron switches on a second thermodynamically spontaneous ET reaction from the flavin along a second pathway that moves electrons in the opposite direction and at a very different potential. The singly reduced ET products formed from the bifurcating flavin are more than two nanometers distant from each other. In Nfn, the second electron to leave the flavin is much more reducing than the first: the potentials are said to be "crossed." The eventually reduced cofactors, NADH and ferredoxin in the case of Nfn, perform crucial downstream redox

  18. Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

    International Nuclear Information System (INIS)

    SivaRanjan, Uppala; Ramachandran, Ramesh

    2014-01-01

    A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R 2 ) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R 2 experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR

  19. Unraveling multi-spin effects in rotational resonance nuclear magnetic resonance using effective reduced density matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    SivaRanjan, Uppala; Ramachandran, Ramesh, E-mail: rramesh@iisermohali.ac.in [Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, Manauli, P.O. Box-140306, Mohali, Punjab (India)

    2014-02-07

    A quantum-mechanical model integrating the concepts of reduced density matrix and effective Hamiltonians is proposed to explain the multi-spin effects observed in rotational resonance (R{sup 2}) nuclear magnetic resonance (NMR) experiments. Employing this approach, the spin system of interest is described in a reduced subspace inclusive of its coupling to the surroundings. Through suitable model systems, the utility of our theory is demonstrated and verified with simulations emerging from both analytic and numerical methods. The analytic results presented in this article provide an accurate description/interpretation of R{sup 2} experimental results and could serve as a test-bed for distinguishing coherent/incoherent effects in solid-state NMR.

  20. Low bone mineral density is associated with reduced hip joint space width in women: results from the Copenhagen Osteoarthritis Study

    DEFF Research Database (Denmark)

    Jacobsen, Steffen; Jensen, Trine W; Bach-Mortensen, Pernille

    2007-01-01

    inconclusive. The present cross-sectional study investigated the relationship between reduced bone mineral density (BMD), as a surrogate parameter of endogenous estrogen status assessed by digital x-ray radiogrammetry, and reduced minimum hip joint space width (JSW). DESIGN: Standardized hand radiographs...... of the Copenhagen Osteoarthritis Study cohort of 3,913 adults (1,470 male/2,443 female) with a mean age of 60 years (range, 18-92) were analyzed using X-Posure digital software, version 2.0 (Sectra-Pronosco). The system is operator independent. From 1,200 individual measurements per radiograph, mean BMD...... was calculated. Minimum hip JSW was assessed on standardized pelvic radiographs. RESULTS: Digital x-ray radiogrammetry BMD decreased in both men and women after the age of 45 years, progressively more so in women. Although minimum hip JSW in men remained relatively unaltered throughout life, a marked decline...

  1. A comparison and benchmark of two electron cloud packages

    Energy Technology Data Exchange (ETDEWEB)

    Lebrun, Paul L.G.; Amundson, James F; Spentzouris, Panagiotis G; Veitzer, Seth A

    2012-01-01

    We present results from precision simulations of the electron cloud (EC) problem in the Fermilab Main Injector using two distinct codes. These two codes are (i)POSINST, a F90 2D+ code, and (ii)VORPAL, a 2D/3D electrostatic and electromagnetic code used for self-consistent simulations of plasma and particle beam problems. A specific benchmark has been designed to demonstrate the strengths of both codes that are relevant to the EC problem in the Main Injector. As differences between results obtained from these two codes were bigger than the anticipated model uncertainties, a set of changes to the POSINST code were implemented. These changes are documented in this note. This new version of POSINST now gives EC densities that agree with those predicted by VORPAL, within {approx}20%, in the beam region. The root cause of remaining differences are most likely due to differences in the electrostatic Poisson solvers. From a software engineering perspective, these two codes are very different. We comment on the pros and cons of both approaches. The design(s) for a new EC package are briefly discussed.

  2. Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

    Science.gov (United States)

    Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

    2018-03-21

    We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

  3. Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study

    Science.gov (United States)

    Theophilou, Iris; Lathiotakis, Nektarios N.; Helbig, Nicole

    2018-03-01

    We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

  4. A reduced-scaling density matrix-based method for the computation of the vibrational Hessian matrix at the self-consistent field level

    International Nuclear Information System (INIS)

    Kussmann, Jörg; Luenser, Arne; Beer, Matthias; Ochsenfeld, Christian

    2015-01-01

    An analytical method to calculate the molecular vibrational Hessian matrix at the self-consistent field level is presented. By analysis of the multipole expansions of the relevant derivatives of Coulomb-type two-electron integral contractions, we show that the effect of the perturbation on the electronic structure due to the displacement of nuclei decays at least as r −2 instead of r −1 . The perturbation is asymptotically local, and the computation of the Hessian matrix can, in principle, be performed with O(N) complexity. Our implementation exhibits linear scaling in all time-determining steps, with some rapid but quadratic-complexity steps remaining. Sample calculations illustrate linear or near-linear scaling in the construction of the complete nuclear Hessian matrix for sparse systems. For more demanding systems, scaling is still considerably sub-quadratic to quadratic, depending on the density of the underlying electronic structure

  5. Bones and Crohn's: Estradiol deficiency in men with Crohn's disease is not associated with reduced bone mineral density

    Directory of Open Access Journals (Sweden)

    Boehm BO

    2008-10-01

    Full Text Available Abstract Background Reduced bone mineral density (BMD and osteoporosis are frequent in Crohn's disease (CD, but the underlying mechanisms are still not fully understood. Deficiency of sex steroids, especially estradiol (E2, is an established risk factor in postmenopausal osteoporosis. Aim To assess if hormonal deficiencies in male CD patients are frequent we investigated both, sex steroids, bone density and bone metabolism markers. Methods 111 male CD patients underwent osteodensitometry (DXA of the spine (L1–L4. Disease related data were recorded. Disease activity was estimated using Crohn's disease activity index (CDAI. Testosterone (T, dihydrotestosterone (DHT, estradiol (E2, sex hormone binding globulin (SHBG, Osteocalcin and carboxyterminal cross-linked telopeptids (ICTP were measured in 111 patients and 99 age-matched controls. Results Patients had lower T, E2 and SHBG serum levels (p 10 g had lower BMD. 32 (28.8% patients showed osteoporosis, 55 (49.5% osteopenia and 24 (21.6% had normal BMD. Patients with normal or decreased BMD showed no significant difference in their hormonal status. No correlation between markers of bone turnover and sex steroids could be found. ICTP was increased in CD patients (p Conclusion We found an altered hormonal status – i.e. E2 and, to a lesser extent T deficiency – in male CD patients but failed to show an association to bone density or markers of bone turnover. The role of E2 in the negative skeletal balance in males with CD, analogous to E2 deficiency in postmenopausal females, deserves further attention.

  6. Being in a romantic relationship is associated with reduced gray matter density in striatum and increased subjective happiness

    Directory of Open Access Journals (Sweden)

    Hiroaki Kawamichi

    2016-11-01

    Full Text Available Romantic relationship, a widespread feature of human society, is one of the most influential factors in daily life. Although stimuli related to romantic love or being in a romantic relationship commonly result in enhancement of activation or functional connectivity of the reward system, including the striatum, the structure underlying romantic relationship-related regions remain unclear. Because individual experiences can alter gray matter within the adult human brain, we hypothesized that romantic relationship is associated with structural differences in the striatum related to the positive subjective experience of being in a romantic relationship. Because intimate romantic relationships contribute to perceived subjective happiness, this subjective enhancement of happiness might be accompanied by the experience of positive events related to being in a romantic relationship. To test this hypothesis and elucidate the structure involved, we compared subjective happiness, an indirect measure of the existence of positive experiences caused by being in a romantic relationship, of participants with or without romantic partners (N = 68. Furthermore, we also conducted a voxel-based morphometry (VBM study of the effects of being in a romantic relationship (N = 113. Being in a romantic relationship was associated with greater subjective happiness and reduced gray matter density within the right dorsal striatum. These results suggest that being in a romantic relationship enhances perceived subjective happiness via positive experiences. Furthermore, the observed reduction in gray matter density in the right dorsal striatum may reflect an increase in saliency of social reward within a romantic relationship. Thus, being in a romantic relationship is associated with positive experiences and a reduction of gray matter density in the right dorsal striatum, representing a modulation of social reward.

  7. Reduced satellite cell density and myogenesis in Wagyu compared with Angus cattle as a possible explanation of its high marbling.

    Science.gov (United States)

    Fu, X; Yang, Q; Wang, B; Zhao, J; Zhu, M; Parish, S M; Du, M

    2018-05-01

    Mechanisms responsible for excellent marbling in Japanese black cattle, Wagyu, remain to be established. Because both muscle cells and intramuscular adipocytes are developed from mesenchymal progenitor cells during early muscle development, we hypothesized that intramuscular progenitor cells in Wagyu cattle have attenuated myogenic capacity in favor of adipogenesis, leading to high marbling but reduced muscle growth. Biceps femoris muscle biopsy samples were obtained from both Angus (n=3) and Wagyu (n=3) cattle at 12 months of age. Compared with Angus, the density of satellite cells was much lower in Wagyu muscle (by 45.8±10%, PAngus cattle. Because satellite cells are derived from fetal myogenic cells, the reduction in satellite cell density together with lower muscle fiber formation suggests that myogenesis was attenuated during early muscle development in Wagyu cattle. Given the shared pool of mesenchymal progenitor cells, the attenuated myogenesis likely shifts progenitor cells to adipogenesis during early development, which may contribute to high intramuscular adipocyte formation in Wagyu cattle.

  8. The rigorous stochastic matrix multiplication scheme for the calculations of reduced equilibrium density matrices of open multilevel quantum systems

    International Nuclear Information System (INIS)

    Chen, Xin

    2014-01-01

    Understanding the roles of the temporary and spatial structures of quantum functional noise in open multilevel quantum molecular systems attracts a lot of theoretical interests. I want to establish a rigorous and general framework for functional quantum noises from the constructive and computational perspectives, i.e., how to generate the random trajectories to reproduce the kernel and path ordering of the influence functional with effective Monte Carlo methods for arbitrary spectral densities. This construction approach aims to unify the existing stochastic models to rigorously describe the temporary and spatial structure of Gaussian quantum noises. In this paper, I review the Euclidean imaginary time influence functional and propose the stochastic matrix multiplication scheme to calculate reduced equilibrium density matrices (REDM). In addition, I review and discuss the Feynman-Vernon influence functional according to the Gaussian quadratic integral, particularly its imaginary part which is critical to the rigorous description of the quantum detailed balance. As a result, I establish the conditions under which the influence functional can be interpreted as the average of exponential functional operator over real-valued Gaussian processes for open multilevel quantum systems. I also show the difference between the local and nonlocal phonons within this framework. With the stochastic matrix multiplication scheme, I compare the normalized REDM with the Boltzmann equilibrium distribution for open multilevel quantum systems

  9. Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

    Science.gov (United States)

    Morita, Kazuki; Yasuoka, Kenji

    2018-03-01

    Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

  10. The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

    Science.gov (United States)

    Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

    2013-08-07

    Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

  11. Reduced GABAA receptor density contralateral to a potentially epileptogenic MRI abnormality in a patient with complex partial seizures

    International Nuclear Information System (INIS)

    Kuwert, T.; Stodieck, S.R.G.; Puskas, C.; Diehl, B.; Puskas, Z.; Schuierer, G.; Vollet, B.; Schober, O.

    1996-01-01

    Imaging cerebral GABA A receptor density (GRD) with single-photon emission tomography (SPET) and iodine-123 iomazenil is highly accurate in lateralizing epileptogenic foci in patients with complex partial seizures of temporal origin. Limited knowledge exists on how iomazenil SPET compares with magnetic resonance imaging (MRI) in this regard. We present a patient with complex partial seizures in whom MRI had identified an arachnoid cyst anterior to the tip of the left temporal lobe. Contralaterally to this structural abnormality, interictal electroencephalography (EEG) performed after sleep deprivation disclosed an intermittent frontotemporal dysrhythmic focus with slow and sharp waves. On iomazenil SPET images GRD was significantly reduced in the right temporal lobe and thus contralaterally to the MRI abnormality, but ipsilaterally to the pathological EEG findings. These data suggest that iomazenil SPET may significantly contribute to the presurgical evaluation of epileptic patients even when MRI identifies potentialy epileptogenic structural lesions. (orig.)

  12. Antioxidant properties of modified rutin esters by DPPH, reducing power, iron chelation and human low density lipoprotein assays

    DEFF Research Database (Denmark)

    Lue, Bena-Marie; Nielsen, Nina Skall; Jacobsen, Charlotte

    2010-01-01

    system. With regards to in vivo considerations, a pre-treatment step confirmed that the ester bond linking rutin and acyl moieties was most susceptible to hydrolysis by digestive enzymes, while rutin itself was not degraded. Thus, acylation of rutin with medium or long chain fatty acids may result......Practical limitations exist regarding the effectiveness of flavonoids as antioxidants in many food systems, possibly due to their poor solubility and miscibility in lipidic environments. Current strategies to improve these properties include enzymatically acylating flavonoids with lipophilic...... rutin compounds exhibited decreased reducing power and metal chelating abilities as compared to rutin. Conversely, investigations on the oxidation of human low density lipoprotein (LDL) revealed that rutin laurate was most effective in inhibiting oxidation by prolonging LDL lag time for an in vitro...

  13. Reduced bone mineral density is not associated with significantly reduced bone quality in men and women practicing long-term calorie restriction with adequate nutrition.

    Science.gov (United States)

    Villareal, Dennis T; Kotyk, John J; Armamento-Villareal, Reina C; Kenguva, Venkata; Seaman, Pamela; Shahar, Allon; Wald, Michael J; Kleerekoper, Michael; Fontana, Luigi

    2011-02-01

    Calorie restriction (CR) reduces bone quantity but not bone quality in rodents. Nothing is known regarding the long-term effects of CR with adequate intake of vitamin and minerals on bone quantity and quality in middle-aged lean individuals. In this study, we evaluated body composition, bone mineral density (BMD), and serum markers of bone turnover and inflammation in 32 volunteers who had been eating a CR diet (approximately 35% less calories than controls) for an average of 6.8 ± 5.2 years (mean age 52.7 ± 10.3 years) and 32 age- and sex-matched sedentary controls eating Western diets (WD). In a subgroup of 10 CR and 10 WD volunteers, we also measured trabecular bone (TB) microarchitecture of the distal radius using high-resolution magnetic resonance imaging. We found that the CR volunteers had significantly lower body mass index than the WD volunteers (18.9 ± 1.2 vs. 26.5 ± 2.2 kg m(-2) ; P = 0.0001). BMD of the lumbar spine (0.870 ± 0.11 vs. 1.138 ± 0.12 g cm(-2) , P = 0.0001) and hip (0.806 ± 0.12 vs. 1.047 ± 0.12 g cm(-2) , P = 0.0001) was also lower in the CR than in the WD group. Serum C-terminal telopeptide and bone-specific alkaline phosphatase concentration were similar between groups, while serum C-reactive protein (0.19 ± 0.26 vs. 1.46 ± 1.56 mg L(-1) , P = 0.0001) was lower in the CR group. Trabecular bone microarchitecture parameters such as the erosion index (0.916 ± 0.087 vs. 0.877 ± 0.088; P = 0.739) and surface-to-curve ratio (10.3 ± 1.4 vs. 12.1 ± 2.1, P = 0.440) were not significantly different between groups. These findings suggest that markedly reduced BMD is not associated with significantly reduced bone quality in middle-aged men and women practicing long-term calorie restriction with adequate nutrition.

  14. Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo [William R. Wiley Environmental; Kowalski, Karol [William R. Wiley Environmental

    2017-08-11

    The representation and storage of two-electron integral tensors are vital in large- scale applications of accurate electronic structure methods. Low-rank representation and efficient storage strategy of integral tensors can significantly reduce the numerical overhead and consequently time-to-solution of these methods. In this paper, by combining pivoted incomplete Cholesky decomposition (CD) with a follow-up truncated singular vector decomposition (SVD), we develop a decomposition strategy to approximately represent the two-electron integral tensor in terms of low-rank vectors. A systematic benchmark test on a series of 1-D, 2-D, and 3-D carbon-hydrogen systems demonstrates high efficiency and scalability of the compound two-step decomposition of the two-electron integral tensor in our implementation. For the size of atomic basis set N_b ranging from ~ 100 up to ~ 2, 000, the observed numerical scaling of our implementation shows O(N_b^{2.5~3}) versus O(N_b^{3~4}) of single CD in most of other implementations. More importantly, this decomposition strategy can significantly reduce the storage requirement of the atomic-orbital (AO) two-electron integral tensor from O(N_b^4) to O(N_b^2 log_{10}(N_b)) with moderate decomposition thresholds. The accuracy tests have been performed using ground- and excited-state formulations of coupled- cluster formalism employing single and double excitations (CCSD) on several bench- mark systems including the C_{60} molecule described by nearly 1,400 basis functions. The results show that the decomposition thresholds can be generally set to 10^{-4} to 10^{-3} to give acceptable compromise between efficiency and accuracy.

  15. Dim light at night provokes depression-like behaviors and reduces CA1 dendritic spine density in female hamsters.

    Science.gov (United States)

    Bedrosian, Tracy A; Fonken, Laura K; Walton, James C; Haim, Abraham; Nelson, Randy J

    2011-08-01

    The prevalence of major depression has increased in recent decades; however, the underlying causes of this phenomenon remain unspecified. One environmental change that has coincided with elevated rates of depression is increased exposure to artificial light at night. Shift workers and others chronically exposed to light at night are at increased risk of mood disorders, suggesting that nighttime illumination may influence brain mechanisms mediating affect. We tested the hypothesis that exposure to dim light at night may impact affective responses and alter morphology of hippocampal neurons. Ovariectomized adult female Siberian hamsters (Phodopus sungorus) were housed for 8 weeks in either a light/dark cycle (LD) or a light/dim light cycle (DM), and then behavior was assayed. DM-hamsters displayed more depression-like responses in the forced swim and the sucrose anhedonia tests compared with LD-hamsters. Conversely, in the elevated plus maze DM-hamsters reduced anxiety-like behaviors. Brains from the same animals were processed using the Golgi-Cox method and hippocampal neurons within CA1, CA3, and the dentate gyrus were analyzed for morphological characteristics. In CA1, DM-hamsters significantly reduced dendritic spine density on both apical and basilar dendrites, an effect which was not mediated by baseline cortisol, as concentrations were equivalent between groups. These results demonstrate dim light at night is sufficient to reduce synaptic spine connections to CA1. Importantly, the present results suggest that night-time low level illumination, comparable to levels that are pervasive in North America and Europe, may contribute to the increasing prevalence of mood disorders. Copyright © 2011 Elsevier Ltd. All rights reserved.

  16. Offering within-category food swaps to reduce energy density of food purchases: a study using an experimental online supermarket.

    Science.gov (United States)

    Forwood, Suzanna E; Ahern, Amy L; Marteau, Theresa M; Jebb, Susan A

    2015-06-25

    Swaps are often used to encourage healthier food choices, but there is little evidence of their effectiveness. The current study assessed the impact of offering swaps on groceries purchased within a bespoke online supermarket; specifically the objective was to measure the impact on energy density (ED) of food purchases following the offer of lower ED alternatives (a) at point of selection or at checkout, and (b) with or without explicit consent to receive swap prompts. Participants were asked to complete a 12-item shopping task within an online shopping platform, developed for studying food purchasing. 1610 adults were randomly assigned to a no swap control condition or to one of four interventions: consented swaps at selection; consented swaps at checkout; imposed swaps at selection; or imposed swaps at checkout. Each swap presented two lower ED options from the same category as the participant's chosen food. Swap acceptance rate and purchased food ED were the primary outcomes. Of the mean 12.36 (SD 1.26) foods purchased, intervention participants were offered a mean of 4.1 (SD 1.68) swaps, with the potential to reduce the ED of purchased food (effect (95% CI): -83 kJ/100 g (-110 - -56), p = food ED (effect (95% CI): -24 kJ/100 g (4 - -52), p = 0.094). More swaps were accepted when offered at selection than at checkout (OR (95% CI) = 1.224 (1.11 - 1.35), p food ED was unaffected by point of swap or consent, but reduced with number of swaps accepted (effect per swap (95% CI) = -24 kJ/100 g (-35 - -14), p category swaps did not reduce the ED of food purchases reflecting the observation that the use of swaps within an on-line shopping platform offered small potential gains in ED and a minority was accepted.

  17. The effect of training in reduced energy density eating and food self-monitoring accuracy on weight loss maintenance.

    Science.gov (United States)

    Lowe, Michael R; Tappe, Karyn A; Annunziato, Rachel A; Riddell, Lynnette J; Coletta, Maria C; Crerand, Canice E; Didie, Elizabeth R; Ochner, Christopher N; McKinney, Shortie

    2008-09-01

    Failure to maintain weight losses in lifestyle change programs continues to be a major problem and warrants investigation of innovative approaches to weight control. The goal of this study was to compare two novel group interventions, both aimed at improving weight loss maintenance, with a control group. A total of 103 women lost weight on a meal replacement-supplemented diet and were then randomized to one of three conditions for the 14-week maintenance phase: cognitive-behavioral treatment (CBT); CBT with an enhanced food monitoring accuracy (EFMA) program; or these two interventions plus a reduced energy density eating (REDE) program. Assessments were conducted periodically through an 18-month postintervention. Outcome measures included weight and self-reported dietary intake. Data were analyzed using completers only as well as baseline-carried-forward imputation. Participants lost an average of 7.6 +/- 2.6 kg during the weight loss phase and 1.8 +/- 2.3 kg during the maintenance phase. Results do not suggest that the EFMA intervention was successful in improving food monitoring accuracy. The REDE group decreased the energy density (ED) of their diets more so than the other two groups. However, neither the REDE nor the EFMA condition showed any advantage in weight loss maintenance. All groups regained weight between 6- and 18-month follow-ups. Although no incremental weight maintenance benefit was observed in the EFMA or EFMA + REDE groups, the improvement in the ED of the REDE group's diet, if shown to be sustainable in future studies, could have weight maintenance benefits.

  18. Reduced density and altered regulation of rat atrial L-type Ca2+ current in heart failure.

    Science.gov (United States)

    Bond, Richard C; Bryant, Simon M; Watson, Judy J; Hancox, Jules C; Orchard, Clive H; James, Andrew F

    2017-03-01

    Constitutive regulation by PKA has recently been shown to contribute to L-type Ca 2+ current ( I CaL ) at the ventricular t-tubule in heart failure. Conversely, reduction in constitutive regulation by PKA has been proposed to underlie the downregulation of atrial I CaL in heart failure. The hypothesis that downregulation of atrial I CaL in heart failure involves reduced channel phosphorylation was examined. Anesthetized adult male Wistar rats underwent surgical coronary artery ligation (CAL, N =10) or equivalent sham-operation (Sham, N =12). Left atrial myocytes were isolated ~18 wk postsurgery and whole cell currents recorded (holding potential=-80 mV). I CaL activated by depolarizing pulses to voltages from -40 to +50 mV were normalized to cell capacitance and current density-voltage relations plotted. CAL cell capacitances were ~1.67-fold greater than Sham ( P ≤ 0.0001). Maximal I CaL conductance ( G max ) was downregulated more than 2-fold in CAL vs. Sham myocytes ( P 50% more effectively in CAL than in Sham so that differences in I CaL density were abolished. Differences between CAL and Sham G max were not abolished by calyculin A (100 nmol/l), suggesting that increased protein dephosphorylation did not account for I CaL downregulation. Treatment with either H-89 (10 μmol/l) or AIP (5 μmol/l) had no effect on basal currents in Sham or CAL myocytes, indicating that, in contrast to ventricular myocytes, neither PKA nor CaMKII regulated basal I CaL Expression of the L-type α 1C -subunit, protein phosphatases 1 and 2A, and inhibitor-1 proteins was unchanged. In conclusion, reduction in PKA-dependent regulation did not contribute to downregulation of atrial I CaL in heart failure. NEW & NOTEWORTHY Whole cell recording of L-type Ca 2+ currents in atrial myocytes from rat hearts subjected to coronary artery ligation compared with those from sham-operated controls reveals marked reduction in current density in heart failure without change in channel subunit

  19. Reduced energy density of close-up diets decrease ruminal pH and increase concentration of volatile fatty acids postpartum in Holstein cows.

    Science.gov (United States)

    Huang, Wenming; Tian, Yujia; Li, Shengli; Wu, Zhaohai; Cao, Zhijun

    2017-11-01

    The objective of this study was to determine the effect of reduced energy density of close-up diets on ruminal fermentation parameters in transition cows. Fourteen Holstein dry cows were blocked and assigned randomly to three groups fed a high energy density diet (HD, 1.62 Mcal of net energy for lactation (NE L )/kg dry matter (DM)), or a middle energy density diet (MD, 1.47 Mcal NE L /kg DM), or a low energy density diet (LD, 1.30 Mcal NE L /kg DM) prepartum, and were fed the same diet postpartum. The reduced energy density diets decreased the average dry matter intake (DMI) prepartum and tended to increase the DMI postpartum. The ruminal pH of the LD group was significantly higher prepartum and lower during the first week of lactation compared with the other two groups. The reduced energy density diet depressed the average ruminal concentration of propionate and butyrate prepartum, and increased the average concentration of total volatile fatty acids (VFA) postpartum. The LD group had higher populations of Butyrivibrio fibrisolvens and Ruminococcus flavefaciens relative to HD and MD groups on 7 days in milk. In conclusion, the cows fed reduced energy density diet prepartum had higher VFA concentration, but were more susceptible to subacute ruminal acidosis postpartum. © 2017 Japanese Society of Animal Science.

  20. The Role of High-Density Lipoproteins in Reducing the Risk of Vascular Diseases, Neurogenerative Disorders, and Cancer

    Directory of Open Access Journals (Sweden)

    Donovan McGrowder

    2011-01-01

    Full Text Available High-density lipoprotein (HDL is one of the major carriers of cholesterol in the blood. It attracts particular attention because, in contrast with other lipoproteins, as many physiological functions of HDL influence the cardiovascular system in favourable ways unless HDL is modified pathologically. The functions of HDL that have recently attracted attention include anti-inflammatory and anti-oxidant activities. High anti-oxidant and anti-inflammatory activities of HDL are associated with protection from cardiovascular disease. Atheroprotective activities, as well as a functional deficiency of HDL, ultimately depend on the protein and lipid composition of HDL. Further, numerous epidemiological studies have shown a protective association between HDL-cholesterol and cognitive impairment. Oxidative stress, including lipid peroxidation, has been shown to be the mediator of the pathologic effects of numerous risk factors of Alzheimer's disease. Lifestyle interventions proven to increase HDL- cholesterol levels including “healthy” diet, regular exercise, weight control, and smoking cessation have also been shown to provide neuro-protective effects. This review will focus on current knowledge of the beneficial effects of HDL-cholesterol as it relates to cardiovascular diseases, breast and lung cancers, non-Hodgkin's lymphoma, as well as its neuroprotective potential in reducing the risk of Alzheimer's disease and dementia.

  1. Smaller amygdala volume and reduced anterior cingulate gray matter density associated with history of post-traumatic stress disorder.

    Science.gov (United States)

    Rogers, Mark A; Yamasue, Hidenori; Abe, Osamu; Yamada, Haruyasu; Ohtani, Toshiyuki; Iwanami, Akira; Aoki, Shigeki; Kato, Nobumasa; Kasai, Kiyoto

    2009-12-30

    Although post-traumatic stress disorder (PTSD) may be seen to represent a failure to extinguish learned fear, significant aspects of the pathophysiology relevant to this hypothesis remain unknown. Both the amygdala and hippocampus are necessary for fear extinction occur, and thus both regions may be abnormal in PTSD. Twenty-five people who experienced the Tokyo subway sarin attack in 1995, nine who later developed PTSD and 16 who did not, underwent magnetic resonance imaging (MRI) with manual tracing to determine bilateral amygdala and hippocampus volumes. At the time of scanning, one had PTSD and eight had a history of PTSD. Results indicated that the group with a history of PTSD had significantly smaller mean bilateral amygdala volume than did the group that did not develop PTSD. Furthermore, left amygdala volume showed a significant negative correlation with severity of PTSD symptomatology as well as reduced gray matter density in the left anterior cingulate cortex. To our knowledge, this is the first observation of an association between PTSD and amygdala volume. Furthermore the apparent interplay between amygdala and anterior cingulate cortex represents support at the level of gross brain morphology for the theory of PTSD as a failure of fear extinction.

  2. Density functional theory study of atomic and electronic properties of defects in reduced anatase TiO2 nanocrystals

    Directory of Open Access Journals (Sweden)

    Kazuki Morita

    2018-03-01

    Full Text Available Anatase TiO2 nanocrystals have received considerable attention owing to their promising applications in photocatalysis, photovoltaics, and fuel cells. Although experimental evidence has shown that the performance of nanocrystals can be significantly improved through reduction, the mechanistic basis of this enhancement remains unclear. To shed a light on the chemistry of reduced anatase TiO2 nanocrystals, density functional theory were used to investigate the properties of defects and excess electrons. We demonstrated that oxygen vacancies are stable both on the surface and at the sub-surface of the nanocrystal, while titanium interstitials prefer sub-surface sites. Different defect locations possessed different excess electron structures, which contributed to deep and shallow states in the band gap of the nanocrystals. Furthermore, valence band tailing was observed, resulting in band gap narrowing. The theoretical results presented here deepen our understanding, and show the potential of defects to considerably change the macroscopic properties of anatase TiO2 nanocrystals.

  3. Gamow-Jordan vectors and non-reducible density operators from higher-order S-matrix poles

    International Nuclear Information System (INIS)

    Bohm, A.; Loewe, M.; Maxson, S.; Patuleanu, P.; Puentmann, C.; Gadella, M.

    1997-01-01

    In analogy to Gamow vectors that are obtained from first-order resonance poles of the S-matrix, one can also define higher-order Gamow vectors which are derived from higher-order poles of the S-matrix. An S-matrix pole of r-th order at z R =E R -iΓ/2 leads to r generalized eigenvectors of order k=0,1,hor-ellipsis,r-1, which are also Jordan vectors of degree (k+1) with generalized eigenvalue (E R -iΓ/2). The Gamow-Jordan vectors are elements of a generalized complex eigenvector expansion, whose form suggests the definition of a state operator (density matrix) for the microphysical decaying state of this higher-order pole. This microphysical state is a mixture of non-reducible components. In spite of the fact that the k-th order Gamow-Jordan vectors has the polynomial time-dependence which one always associates with higher-order poles, the microphysical state obeys a purely exponential decay law. copyright 1997 American Institute of Physics

  4. Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix

    International Nuclear Information System (INIS)

    Mazziotti, David A.

    2002-01-01

    Atomic and molecular ground-state energies are variationally determined by constraining the two-particle reduced density matrix (2-RDM) to satisfy positivity conditions. Because each positivity condition corresponds to correcting the ground-state energies for a class of Hamiltonians with two-particle interactions, these conditions collectively provide a new approach to many-body theory that, unlike perturbation theory, can capture significantly correlated phenomena including the multireference effects of potential-energy surfaces. The D, Q, and G conditions for the 2-RDM are extended through generalized lifting operators inspired from the formal solution of N-representability. These lifted conditions agree with the hierarchy of positivity conditions presented by Mazziotti and Erdahl [Phys. Rev. A 63, 042113 (2001)]. The connection between positivity and the formal solution explains how constraining higher RDMs to be positive semidefinite improves the N representability of the 2-RDM and suggests using pieces of higher positivity conditions that computationally scale like the D condition. With the D, Q, and G conditions as well as pieces of higher positivity the electronic energies for Be, LiH, H 2 O, and BH are computed through a primal-dual interior-point algorithm for positive semidefinite programming. The variational method produces potential-energy surfaces that are highly accurate even far from the equilibrium geometry where single-reference perturbation-based methods often fail to produce realistic energies

  5. Sheath and heat flow of a two-electron-temperature plasma in the presence of electron emission

    International Nuclear Information System (INIS)

    Sato, Kunihiro; Miyawaki, Fujio

    1992-01-01

    The electrostatic sheath and the heat flow of a two-electron-temperature plasma in the presence of electron emission are investigated analytically. It is shown that the energy flux is markedly enhanced to a value near the electron free-flow energy flux as a result of considerable reduction of the sheath potential due to electron emission if the fraction of hot electrons at the sheath edge is much smaller than one. If the hot- to cold-electron temperature ratio is of the order of ten and the hot electron density is comparable to the cold electron density, the action of the sheath as a thermal insulator is improved as a result of suppression of electron emission due to the space-charge effect of hot electrons. (author)

  6. Density separation as a strategy to reduce the enzyme load of preharvest sprouted wheat and enhance its bread making quality.

    Science.gov (United States)

    Olaerts, Heleen; De Bondt, Yamina; Courtin, Christophe M

    2018-02-15

    As preharvest sprouting of wheat impairs its use in food applications, postharvest solutions for this problem are required. Due to the high kernel to kernel variability in enzyme activity in a batch of sprouted wheat, the potential of eliminating severely sprouted kernels based on density differences in NaCl solutions was evaluated. Compared to higher density kernels, lower density kernels displayed higher α-amylase, endoxylanase, and peptidase activities as well as signs of (incipient) protein, β-glucan and arabinoxylan breakdown. By discarding lower density kernels of mildly and severely sprouted wheat batches (11% and 16%, respectively), density separation increased flour FN of the batch from 280 to 345s and from 135 to 170s and increased RVA viscosity. This in turn improved dough handling, bread crumb texture and crust color. These data indicate that density separation is a powerful technique to increase the quality of a batch of sprouted wheat. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Reducing classification error of grassland overgrowth by combing low-density lidar acquisitions and optical remote sensing data

    Science.gov (United States)

    Pitkänen, T. P.; Käyhkö, N.

    2017-08-01

    Mapping structural changes in vegetation dynamics has, for a long time, been carried out using satellite images, orthophotos and, more recently, airborne lidar acquisitions. Lidar has established its position as providing accurate material for structure-based analyses but its limited availability, relatively short history, and lack of spectral information, however, are generally impeding the use of lidar data for change detection purposes. A potential solution in respect of detecting both contemporary vegetation structures and their previous trajectories is to combine lidar acquisitions with optical remote sensing data, which can substantially extend the coverage, span and spectral range needed for vegetation mapping. In this study, we tested the simultaneous use of a single low-density lidar data set, a series of Landsat satellite frames and two high-resolution orthophotos to detect vegetation succession related to grassland overgrowth, i.e. encroachment of woody plants into semi-natural grasslands. We built several alternative Random Forest models with different sets of variables and tested the applicability of respective data sources for change detection purposes, aiming at distinguishing unchanged grassland and woodland areas from overgrown grasslands. Our results show that while lidar alone provides a solid basis for indicating structural differences between grassland and woodland vegetation, and orthophoto-generated variables alone are better in detecting successional changes, their combination works considerably better than its respective parts. More specifically, a model combining all the used data sets reduces the total error from 17.0% to 11.0% and omission error of detecting overgrown grasslands from 56.9% to 31.2%, when compared to model constructed solely based on lidar data. This pinpoints the efficiency of the approach where lidar-generated structural metrics are combined with optical and multitemporal observations, providing a workable framework to

  8. High-density lipoprotein-based therapy reduces the hemorrhagic complications associated with tissue plasminogen activator treatment in experimental stroke.

    Science.gov (United States)

    Lapergue, Bertrand; Dang, Bao Quoc; Desilles, Jean-Philippe; Ortiz-Munoz, Guadalupe; Delbosc, Sandrine; Loyau, Stéphane; Louedec, Liliane; Couraud, Pierre-Olivier; Mazighi, Mikael; Michel, Jean-Baptiste; Meilhac, Olivier; Amarenco, Pierre

    2013-03-01

    We have previously reported that intravenous injection of high-density lipoproteins (HDLs) was neuroprotective in an embolic stroke model. We hypothesized that HDL vasculoprotective actions on the blood-brain barrier (BBB) may decrease hemorrhagic transformation-associated with tissue plasminogen activator (tPA) administration in acute stroke. We used tPA alone or in combination with HDLs in vivo in 2 models of focal middle cerebral artery occlusion (MCAO) (embolic and 4-hour monofilament MCAO) and in vitro in a model of BBB. Sprague-Dawley rats were submitted to MCAO, n=12 per group. The rats were then randomly injected with tPA (10 mg/kg) or saline with or without human plasma purified-HDL (10 mg/kg). The therapeutic effects of HDL and BBB integrity were assessed blindly 24 hours later. The integrity of the BBB was also tested using an in vitro model of human cerebral endothelial cells under oxygen-glucose deprivation. tPA-treated groups had significantly higher mortality and rate of hemorrhagic transformation at 24 hours in both MCAO models. Cotreatment with HDL significantly reduced stroke-induced mortality versus tPA alone (by 42% in filament MCAO, P=0.009; by 73% in embolic MCAO, P=0.05) and tPA-induced intracerebral parenchymal hematoma (by 92% in filament MCAO, by 100% in embolic MCAO; Phemorrhagic transformation in rat models of MCAO. Both in vivo and in vitro results support the vasculoprotective action of HDLs on BBB under ischemic conditions.

  9. Particle dynamics and current-free double layers in an expanding, collisionless, two-electron-population plasma

    International Nuclear Information System (INIS)

    Hairapetian, G.; Stenzel, R.L.

    1991-01-01

    The expansion of a two-electron-population, collisionless plasma into vacuum is investigated experimentally. Detailed in situ measurements of plasma density, plasma potential, electric field, and particle distribution functions are performed. At the source, the electron population consists of a high-density, cold (kT e congruent 4 eV) Maxwellian, and a sparse, energetic ( (1)/(2) mv 2 e congruent 80 eV) tail. During the expansion of plasma, space-charge effects self-consistently produce an ambipolar electric field whose amplitude is controlled by the energy of tail electrons. The ambipolar electric field accelerates a small number (∼1%) of ions to streaming energies which exceed and scale linearly with the energy of tail electrons. As the expansion proceeds, the energetic tail electrons electrostatically trap the colder Maxwellian electrons and prevent them from reaching the expansion front. A potential double layer develops at the position of the cold electron front. Upstream of the double layer both electron populations exist; but downstream, only the tail electrons do. Hence, the expansion front is dominated by retarded tail electrons. Initially, the double layer propagates away from the source with a speed approximately equal to the ion sound speed in the cold electron population. The propagation speed is independent of the tail electron energy. At later times, the propagating double layer slows down and eventually stagnates. The final position and amplitude of the double layer are controlled by the relative densities of the two electron populations in the source. The steady-state double layer persists till the end of the discharge (Δt congruent 1 msec), much longer than the ion transit time through the device (t congruent 150 μsec)

  10. Binding of two-electron metastable states in semiconductor quantum dots under a magnetic field

    Science.gov (United States)

    Garagiola, Mariano; Pont, Federico M.; Osenda, Omar

    2018-04-01

    Applying a strong enough magnetic field results in the binding of few-electron resonant states. The mechanism was proposed many years ago but its verification in laboratory conditions is far more recent. In this work we study the binding of two-electron resonant states. The electrons are confined in a cylindrical quantum dot which is embedded in a semiconductor wire. The geometry considered is similar to the one used in actual experimental setups. The low-energy two-electron spectrum is calculated numerically from an effective-mass approximation Hamiltonian modelling the system. Methods for binding threshold calculations in systems with one and two electrons are thoroughly studied; in particular, we use quantum information quantities to assess when the strong lateral confinement approximation can be used to obtain reliable low-energy spectra. For simplicity, only cases without bound states in the absence of an external field are considered. Under these conditions, the binding threshold for the one-electron case is given by the lowest Landau energy level. Moreover, the energy of the one-electron bounded resonance can be used to obtain the two-electron binding threshold. It is shown that for realistic values of the two-electron model parameters it is feasible to bind resonances with field strengths of a few tens of tesla.

  11. Communication: satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices.

    Science.gov (United States)

    Head-Marsden, Kade; Mazziotti, David A

    2015-02-07

    For an open, time-dependent quantum system, Lindblad derived the most general modification of the quantum Liouville equation in the Markovian approximation that models environmental effects while preserving the non-negativity of the system's density matrix. While Lindblad's modification is correct for N-electron density matrices, solution of the Liouville equation with a Lindblad operator causes the one-electron reduced density matrix (1-RDM) to violate the Pauli exclusion principle. Consequently, after a short time, the 1-RDM is not representable by an ensemble N-electron density matrix (not ensemble N-representable). In this communication, we derive the necessary and sufficient constraints on the Lindbladian matrix within the Lindblad operator to ensure that the 1-RDM remains N-representable for all time. The theory is illustrated by considering the relaxation of an excitation in several molecules F2, N2, CO, and BeH2 subject to environmental noise.

  12. ATLAS proton-proton event containing two electrons and two muons

    CERN Multimedia

    ATLAS Collaboration

    2011-01-01

    An event with two identified muons and two identified electrons from a proton- proton collision in ATLAS. This event is consistent with coming from two Z particles decaying: one Z decays to two muons, the other to two electrons. Such events are produced by Standard Model processes without Higgs particles. They are also a possible signature for Higgs particle production, but many events must be analysed together in order to tell if there is a Higgs signal. The two muons are picked out as red tracks penetrating right through the detector. The two electrons are picked out as green tracks in the central, inner detector, matching narrow green clusters of energy in the barrel part of the calorimeters. The inset at the bottom right shows a map of the energy seen in the detector: the two big yellow spikes correspond to the two electrons.

  13. Hyperpolarizabilities of one and two electron ions under strongly coupled plasma

    International Nuclear Information System (INIS)

    Sen, Subhrangsu; Mandal, Puspajit; Kumar Mukherjee, Prasanta; Fricke, Burkhard

    2013-01-01

    Systematic investigations on the hyperpolarizabilities of hydrogen and helium like ions up to nuclear charge Z = 7 under strongly coupled plasma environment have been performed. Variation perturbation theory has been adopted to evaluate such properties for the one and two electron systems. For the two electron systems coupled Hartree-Fock theory, which takes care of partial electron correlation effects, has been utilised. Ion sphere model of the strongly coupled plasma, valid for ionic systems only, has been adopted for estimating the effect of plasma environment on the hyperpolarizability. The calculated free ion hyperpolarizability for all the systems is in good agreement with the existing data. Under confinement hyperpolarizabilities of one and two electron ions show interesting trend with respect to plasma coupling strength.

  14. Using Reduced Inoculum Densities of Mycobacterium tuberculosis in MGIT Pyrazinamide Susceptibility Testing to Prevent False-Resistant Results and Improve Accuracy: A Multicenter Evaluation

    Directory of Open Access Journals (Sweden)

    Glenn P. Morlock

    2017-01-01

    Full Text Available The primary platform used for pyrazinamide (PZA susceptibility testing of Mycobacterium tuberculosis is the MGIT culture system (Becton Dickinson. Since false-resistant results have been associated with the use of this system, we conducted a multicenter evaluation to determine the effect of using a reduced cell density inoculum on the rate of false resistance. Two reduced inoculum densities were compared with that prescribed by the manufacturer (designated as “BD” method. The reduced inoculum methods (designated as “A” and “C” were identical to the manufacturer’s protocol in all aspects with the exception of the cell density of the inoculum. Twenty genetically and phenotypically characterized M. tuberculosis isolates were tested in duplicate by ten independent laboratories using the three inoculum methods. False-resistant results declined from 21.1% using the standard “BD” method to 5.7% using the intermediate (“A” inoculum and further declined to 2.8% using the most dilute (“C” inoculum method. The percentages of the resistant results that were false-resistant declined from 55.2% for the “BD” test to 28.8% and 16.0% for the “A” and “C” tests, respectively. These results represent compelling evidence that the occurrence of false-resistant MGIT PZA susceptibility test results can be mitigated through the use of reduced inoculum densities.

  15. Modified electron-acoustic and lower-hybrid drift dissipative instability in a two-electron temperature plasma

    International Nuclear Information System (INIS)

    Bose, M.

    1989-01-01

    It is often found, in fusion devices as well as in the auroral ionosphere, that the electrons consist of two distinct group, viz., hot and cold. These two-temperature electron model is sometimes convenient for analytical purposes. Thus the authors have considered a two-temperature electron plasma. In this paper, they investigated analytically the drift dissipative instabilities of modified electron-acoustic and lower-hybrid wve in a two-electron temperature plasma. It is found that the modified electron-acoustic drift dissipative mode are strongly dependent on the number density of cold electrons. From the expression of the growth rate, it is clear that these cold electrons can control the growth of this mode as well

  16. New method of ionization energy calculation for two-electron ions

    International Nuclear Information System (INIS)

    Ershov, D.K.

    1997-01-01

    A new method for calculation of the ionization energy of two-electron ions is proposed. The method is based on the calculation of the energy of second electron interaction with the field of an one-electron ion the potential of which is well known

  17. An exciton approach to the excited states of two electron atoms. I Formalism and interpretation

    International Nuclear Information System (INIS)

    Schipper, P.E.

    1985-01-01

    The exciton model is formally applied to a description of the excited states of two electron atoms with the explicit inclusion of exchange. The model leads to a conceptually simple framework for the discussion of the electronic properties of the archetypical atomic electron pair

  18. Are we ready to test QED in two-electron ions

    International Nuclear Information System (INIS)

    Ermolaev, A.M.

    1981-01-01

    The great improvement on the accuracy of the measured transition intervals in two-electron ions achieved recently is discussed with reference to reports of Berry (ANL) and Silver (Oxford) on the precision determination of the 2s 3 S 1 - 2p 3 P/sub J/, J = 0, and 2, intervals in the ions with intermediate Z

  19. Observation and spectroscopy of a two-electron Wigner molecule in an ultraclean carbon nanotube

    DEFF Research Database (Denmark)

    Pecker, S.; Kuemmeth, Ferdinand; Secchi, A.

    2013-01-01

    Two electrons on a string form a simple model system where Coulomb interactions are expected to play an interesting role. In the presence of strong interactions, these electrons are predicted to form a Wigner molecule, separating to the ends of the string. This spatial structure is believed to be...

  20. Anthocyanins increase low-density lipoprotein and plasma cholesterol and do not reduce atherosclerosis in Watanabe Heritable Hyperlipidemic rabbits

    DEFF Research Database (Denmark)

    Nielsen, I. L. F.; Rasmussen, S.E.; Mortensen, Alicja

    2005-01-01

    a purified anthocyanin fraction front black currants, a black currant juice, probucol or control diet for 16 weeks. Purified anthocyanins significantly increased plasma cholesterol and low-density lipoprotein (LDL) cholesterol. Intake of black currant juice had no effect on total plasma cholesterol......, but lowered very-low-density lipoprotein (VLDL) cholesterol significantly. There were no significant effects of either purified anthocyanins or black currant juice on aortic cholesterol or development of atherosclerosis after 16 weeks. Probucol had no effect on plasma cholesterol but significantly lowered......, antioxidant enzymes, protein and lipid oxidation were not affected by any of the anthocyanin treatments. Adverse effects of purified anthocyanins were observed on plasma- and LDL-cholesterol. These effects were not observed with black currant juice, suggesting that black currants may contain components...

  1. Capillary ultrastructure and mitochondrial volume density in skeletal muscle in relation to reduced exercise capacity of patients with intermittent claudication

    DEFF Research Database (Denmark)

    Baum, Oliver; Torchetti, Eleonora; Malik, Corinna

    2016-01-01

    power output (PPO) was determined for all participants using an incremental single-leg knee-extension protocol. Capillary density was lower (411±90 mm(-2)versus 506±95 mm(-2); P≤0.05) in the biopsies of the IC patients than in those of the controls. The basement membrane (BM) around capillaries...... was thicker (543±82 nm versus 423±97 nm; P≤0.01) and the volume density of mitochondria was lower (3.51±0.56% versus 4.60±0.74; P≤0.01) in the IC-patients than the controls. In the IC-patients, a higher proportion of capillaries appeared with collapsed slit-like lumen and/or swollen endothelium. PPO was lower...

  2. 1,3Do and 1,3Pe states of two electron atoms under Debye plasma screening

    International Nuclear Information System (INIS)

    Saha, Jayanta K.; Bhattacharyya, S.; Mukherjee, T.K.; Mukherjee, P.K.

    2010-01-01

    Extensive non-relativistic variational calculations for estimating the energy values of 2pnd( 1,3 D o ) states [n=3-6] of two electron atoms (He, Li + ,Be 2+ ) and 2pnp( 1 P e )[n=3-8] and 2pnp( 3 P e ) states [n=2-7] of Be 2+ under weakly coupled plasma screening have been performed using explicitly correlated Hylleraas type basis. The modified energy eigenvalues of 1,3 P e states arising from two p electrons of Be 2+ ion and 1,3 D o states due to 2pnd configuration of Li + and Be 2+ ion in the Debye plasma environment are being reported for the first time. The effect of plasma has been incorporated through the Debye screening model. The system tends towards gradual instability and the number of bound states reduces with increasing plasma coupling strength. The wavelengths for 2pn ' p( 1 P e )[n ' =3-8]→2pnd( 1 D o )[n=3-6] and 2pn ' p( 3 P e )[n ' =2-8]→2pnd( 3 D o )[n=3-6] transitions in plasma embedded two electron atoms have also been reported.

  3. Effects of reduced dietary energy and amino acid density on Pectoralis major myopathies in broiler chickens at 36 and 49 days of age1.

    Science.gov (United States)

    Meloche, K J; Fancher, B I; Emmerson, D A; Bilgili, S F; Dozier, W A

    2018-05-01

    Two experiments (Exp) were conducted to determine if reductions in the incidence and severity of wooden breast (WB) and white striping (WS) may be obtained by reducing dietary nutrient density. In each Exp, Yield Plus × Ross 708 male broiler chicks were placed into 63 pens (22 birds/pen). All birds received an identical prestarter diet until 7 d of age, after which time each pen was randomly assigned to 1 of the following 7 dietary treatments (TRT) for the starter (8 to 14 d), grower (15 to 24 d), finisher 1 (Exp 1: 26 to 35 d; Exp 2: 26 to 42 d), and withdrawal (Exp 2: 43 to 48 d) phases: 1) 100% of primary breeder recommendations for digestible amino acid and metabolizable energy density throughout Exp; 2) 95% of TRT 1 until 14 d of age, then as TRT 1; 3) 95% of TRT 1 until 24 d of age, then as TRT 1; 4) 95% of TRT 1 throughout Exp; 5) 90% of TRT 1 until 14 d of age, then as TRT 1; 6) 90% of TRT 1 until 24 d of age, then as TRT 1; 7) 90% of TRT 1 throughout Exp. At 36 d (Exp 1) and 49 d (Exp 2), 18 birds per pen were processed and evaluated for WS and WB. In Exp 1, reduced dietary density in the starter phase (TRT 2 and TRT 5) resulted in increased (P ≤ 0.05) incidences of severe WB (32.9% and 34.7%) relative to TRT 1 (18.2%). In Exp 2, broilers assigned to TRT 7 had reduced (P 36.5%; WS: 64.5%). In both Exp, plasma creatine kinase and lactate dehydrogenase increased (P ≤ 0.05) with increasing scores for WB and WS. Reducing dietary nutrient density from 8 to 14 d may exacerbate fillet myopathies in broilers reared to 35 d of age. Although reducing dietary energy and amino acid density to 90% of recommendations from 1 to 48 d reduced the severity of myopathies, these reductions occurred with compromises in live performance. Altogether, these results indicated that concurrent manipulation of dietary amino acid and energy density is not a viable practical solution for breast myopathies.

  4. Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

    Science.gov (United States)

    Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

    2018-04-28

    In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

  5. Mitochondrial Point Mutation m.3243A>G Associates With Lower Bone Mineral Density, Thinner Cortices, and Reduced Bone Strength

    DEFF Research Database (Denmark)

    Langdahl, Jakob Høgild; Frederiksen, Anja Lisbeth; Hansen, Stinus Jørn

    2017-01-01

    Mitochondrial dysfunction is associated with several clinical manifestations including diabetes mellitus (DM), neurological disorders, renal and hepatic diseases, and myopathy. Although mitochondrial dysfunction is associated with increased bone resorption and decreased bone formation in mouse...... at the lumbar spine, total hip, and femoral neck in cases. Mean lumbar spine, total hip, and femoral neck T-scores were -1.5, -1.3, and -1.6 in cases, respectively, and -0.8, -0.3, and -0.7 in controls (all p G mutation was associated with lower BMD, cortical but not trabecular density...

  6. Photoelectron spectra as a probe of double-core resonsance in two-electron atoms

    International Nuclear Information System (INIS)

    Grobe, R.; Haan, S.L.; Eberly, J.H.

    1996-01-01

    The authors calculate photoelectron spectra for a two-electron atom under the influence of two external driving fields, using an essential states formalism. They focus on the regime of so-called coherence transfer, in which electron-electron correlation transfers field-induced photo-coherence from one electron to the other. In the case studied here, two laser fields are resonant with coupled atomic transitions, in the manner familiar from three-level dark-state spectroscopy. Dynamical two electron effects are monitored via the photoelectron energy spectrum. The authors show that the distribution of the photoelectron energies can be singly, doubly or triply peaked depending on the relative laser intensities. The electron spectra are independent of the turn-on sequence of the fields

  7. Wave functions and two-electron probability distributions of the Hooke's-law atom and helium

    International Nuclear Information System (INIS)

    O'Neill, Darragh P.; Gill, Peter M. W.

    2003-01-01

    The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced by a harmonic one. Starting from the known exact position-space wave function for the ground state of hookium, we present the momentum-space wave function. We also look at the intracules, two-electron probability distributions, for hookium in position, momentum, and phase space. These are compared with the Hartree-Fock results and the Coulomb holes (the difference between the exact and Hartree-Fock intracules) in position, momentum, and phase space are examined. We then compare these results with analogous results for the ground state of helium using a simple, explicitly correlated wave function

  8. Dynamical localization of two electrons in triple-quantum-dot shuttles

    International Nuclear Information System (INIS)

    Qu, Jinxian; Duan, Suqing; Yang, Ning

    2012-01-01

    The dynamical localization phenomena in two-electron quantum-dot shuttles driven by an ac field have been investigated and analyzed by the Floquet theory. The dynamical localization occurs near the anti-crossings in Floquet eigenenergy spectrum. The oscillation of the quantum-dot shuttles may increase the possibility of the dynamical localization. Especially, even if the two electrons are initialized in two neighbor dots, they can be localized there for appropriate intensity of the driven field. The studies may help the understanding of dynamical localization in electron shuttles and expand the application potential of nanoelectromechanical devices. -- Highlights: ► The dynamical localization in electron shuttle is studied by Floquet theory. ► There is a relation between quasi-energy anti-crossings and dynamical localization. ► The oscillation of quantum dot increases the dynamical localization. ► Even the electrons are initialized in different dots, the localization can occur.

  9. Exact exchange-correlation potentials of singlet two-electron systems

    Science.gov (United States)

    Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

    2017-10-01

    We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

  10. Space-group approach to two-electron states in unconventional superconductors

    International Nuclear Information System (INIS)

    Yarzhemsky, V. G.

    2008-01-01

    The direct application of the space-group representation theory, makes possible to obtain limitations for the symmetry of SOP on lines and planes of symmetry in one-electron Brillouin zone. In the case of highly symmetric UPt 3 only theoretical nodal structure of IR E 2u is in agreement with all the experimental results. On the other hand, in the case of high-T c superconductors the two electron description of Cooper pairs in D 2h symmetry is not sufficient to describe experimental nodal structure. It was shown that in this case, the nodal structure is the result of underlying interactions between two-electron states and hidden symmetry D-4 h . (author)

  11. Two electron response to an intense x-ray free electron laser pulse

    International Nuclear Information System (INIS)

    Moore, L R; Parker, J S; Meharg, K J; Armstrong, G S J; Taylor, K T

    2009-01-01

    New x-ray free electron lasers (FELs) promise an ultra-fast ultra-intense regime in which new physical phenomena, such as double core hole formation in at atom, should become directly observable. Ahead of x-ray FEL experiments, an initial key task is to theoretically explore such fundamental laser-atom interactions and processes. To study the response of a two-electron positive ion to an intense x-ray FEL pulse, our theoretical approach is a direct numerical integration, incorporating non-dipole Hamiltonian terms, of the full six-dimensional time-dependent Schroedinger equation. We present probabilities of double K-shell ionization in the two-electron positive ions Ne 8+ and Ar 16+ exposed to x-ray FEL pulses with frequencies in the range 50 au to 300 au and intensities in the range 10 17 to 10 22 W/cm 2 .

  12. Two electron response to an intense x-ray free electron laser pulse

    Energy Technology Data Exchange (ETDEWEB)

    Moore, L R; Parker, J S; Meharg, K J; Armstrong, G S J; Taylor, K T, E-mail: l.moore@qub.ac.u [DAMTP, David Bates Building, Queen' s University Belfast, Belfast, BT7 1NN (United Kingdom)

    2009-11-01

    New x-ray free electron lasers (FELs) promise an ultra-fast ultra-intense regime in which new physical phenomena, such as double core hole formation in at atom, should become directly observable. Ahead of x-ray FEL experiments, an initial key task is to theoretically explore such fundamental laser-atom interactions and processes. To study the response of a two-electron positive ion to an intense x-ray FEL pulse, our theoretical approach is a direct numerical integration, incorporating non-dipole Hamiltonian terms, of the full six-dimensional time-dependent Schroedinger equation. We present probabilities of double K-shell ionization in the two-electron positive ions Ne{sup 8+} and Ar{sup 16+} exposed to x-ray FEL pulses with frequencies in the range 50 au to 300 au and intensities in the range 10{sup 17} to 10{sup 22} W/cm{sup 2}.

  13. Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Peng; Yuly, Jonathon L.; Lubner, Carolyn E. [National Renewable Energy Laboratory, Golden, Colorado 80401, United States; Mulder, David W. [National Renewable Energy Laboratory, Golden, Colorado 80401, United States; King, Paul W. [National Renewable Energy Laboratory, Golden, Colorado 80401, United States; Peters, John W. [Institute; Beratan, David N. [Department

    2017-08-23

    How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature appears to have addressed these challenges by coupling thermodynamically uphill and downhill electron transfer reactions, using two-electron donor cofactors that have very different potentials for the removal of the first and second electron. Although electron bifurcation is carried out with near perfection from the standpoint of energy conservation and electron delivery yields, it is a biological energy transduction paradigm that has only come into focus recently. This Account provides an exegesis of the biophysical principles that underpin electron bifurcation.

  14. A simple parameter-free wavefunction for the ground state of two-electron atoms

    International Nuclear Information System (INIS)

    Ancarani, L U; Rodriguez, K V; Gasaneo, G

    2007-01-01

    We propose a simple and pedagogical wavefunction for the ground state of two-electron atoms which (i) is parameter free (ii) satisfies all two-particle cusp conditions (iii) yields reasonable ground-state energies, including the prediction of a bound state for H - . The mean energy, and other mean physical quantities, is evaluated analytically. The simplicity of the result can be useful as an easy-to-use wavefunction when testing collision models

  15. Evidence for Single Metal Two Electron Oxidative Addition and Reductive Elimination at Uranium

    OpenAIRE

    Gardner, Benedict M; Kefalidis, Christos E; Lu, Erli; Patel, Dipti; Mcinnes, Eric; Tuna, Floriana; Wooles, Ashley; Maron, Laurent; Liddle, Stephen

    2017-01-01

    Reversible single-metal two-electron oxidative addition and reductive elimination are common fundamental reactions for transition metals that underpin major catalytic transformations. However, these reactions have never been observed together in the f-block because these metals exhibit irreversible one- or multi-electron oxidation or reduction reactions. Here, we report that azobenzene oxidises sterically and electronically unsaturated uranium(III) complexes to afford a uranium(V)-imido compl...

  16. Two-dimensional heterostructures of V2O5 and reduced graphene oxide as electrodes for high energy density asymmetric supercapacitors

    KAUST Repository

    Nagaraju, Doddahalli H.

    2014-08-27

    In this article, we report the synthesis of electrode materials based on two-dimensional (2D) heterostructures of V2O5 nanosheets (V2O5 NS) and reduced graphene oxide (rGO) electrodes for asymmetric supercapacitor applications. Specifically, the 2D V2O5 and rGO/V2O5 nanosheet electrodes showed a specific capacitance of 253 F g-1 and 635 F g-1, respectively at a current density of 1 A g-1. The capacitance of the heterostructures is almost 2.5 times higher than the 2D V2O5 nanosheets alone. The corresponding energy density of 39 Wh kg-1 and 79.5 Wh kg-1 were achieved for the two electrodes at a power density of 900 W kg-1 in an asymmetric supercapacitor configuration. The energy and power density using the nanosheet heterostructure are, to our knowledge, higher than any of those that were previously reported for asymmetric supercapacitors using V2O5 electrodes. This journal is

  17. Texture-Based Differences in Eating Rate Reduce the Impact of Increased Energy Density and Large Portions on Meal Size in Adults.

    Science.gov (United States)

    McCrickerd, Keri; Lim, Charlotte Mh; Leong, Claudia; Chia, Edwin M; Forde, Ciaran G

    2017-06-01

    Background: Large portions and high dietary energy density promote overconsumption at meal times. This could be reduced by eating slowly. Objective: Two studies investigated whether texture-based reductions in eating rate and oral processing moderate consumption at breakfast in combination with variations in energy density and portion size. Methods: Adults attended 4 breakfast sessions (2 × 2 repeated-measures design) to consume rice porridge, combining a 45% reduction in eating rate [thin porridge (140 g/min) compared with thick porridge (77 g/min)] with a 77% increase in energy density (0.57 compared with 1.01 kcal/g) in study 1 [ n = 61; aged 21-48 y; body mass index (BMI; in kg/m 2 ): 16-29] and a 50% increase in portion size (100% compared with 150%) in study 2 ( n = 53; aged 21-42 y; BMI: 16-29). Oral processing behaviors were coded by using webcams. Porridge intake was measured alongside changes in rated appetite. Results: Increases in energy density and portion size led to increases of 80% and 13% in energy intake at breakfast, respectively ( P portion size increased the weight of food consumed (13%). The thicker porridges were consumed at a slower rate and led to 11-13% reductions in food weight and energy intake compared with the thin versions ( P portion ( P portions, and natural variations in food texture to design meals that promote reductions in energy intake while maintaining satiety. © 2017 American Society for Nutrition.

  18. Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.

    Science.gov (United States)

    Jardínez, Christiaan; Vela, Alberto; Cruz-Borbolla, Julián; Alvarez-Mendez, Rodrigo J; Alvarado-Rodríguez, José G

    2016-12-01

    The relationship between the chemical structure and biological activity (log IC 50 ) of 40 derivatives of 1,4-dihydropyridines (DHPs) was studied using density functional theory (DFT) and multiple linear regression analysis methods. With the aim of improving the quantitative structure-activity relationship (QSAR) model, the reduced density gradient s( r) of the optimized equilibrium geometries was used as a descriptor to include weak non-covalent interactions. The QSAR model highlights the correlation between the log IC 50 with highest molecular orbital energy (E HOMO ), molecular volume (V), partition coefficient (log P), non-covalent interactions NCI(H4-G) and the dual descriptor [Δf(r)]. The model yielded values of R 2 =79.57 and Q 2 =69.67 that were validated with the next four internal analytical validations DK=0.076, DQ=-0.006, R P =0.056, and R N =0.000, and the external validation Q 2 boot =64.26. The QSAR model found can be used to estimate biological activity with high reliability in new compounds based on a DHP series. Graphical abstract The good correlation between the log IC 50 with the NCI (H4-G) estimated by the reduced density gradient approach of the DHP derivatives.

  19. Synapse density and dendritic complexity are reduced in the prefrontal cortex following seven days of forced abstinence from cocaine self-administration.

    Directory of Open Access Journals (Sweden)

    Khampaseuth Rasakham

    Full Text Available Chronic cocaine exposure in both human addicts and in rodent models of addiction reduces prefrontal cortical activity, which subsequently dysregulates reward processing and higher order executive function. The net effect of this impaired gating of behavior is enhanced vulnerability to relapse. Previously we have shown that cocaine-induced increases in brain-derived neurotrophic factor (BDNF expression in the medial prefrontal cortex (PFC is a neuroadaptive mechanism that blunts the reinforcing efficacy of cocaine. As BDNF is known to affect neuronal survival and synaptic plasticity, we tested the hypothesis that abstinence from cocaine self-administration would lead to alterations in neuronal morphology and synaptic density in the PFC. Using a novel technique, array tomography and Golgi staining, morphological changes in the rat PFC were analyzed following 14 days of cocaine self-administration and 7 days of forced abstinence. Our results indicate that overall dendritic branching and total synaptic density are significantly reduced in the rat PFC. In contrast, the density of thin dendritic spines are significantly increased on layer V pyramidal neurons of the PFC. These findings indicate that dynamic structural changes occur during cocaine abstinence that may contribute to the observed hypo-activity of the PFC in cocaine-addicted individuals.

  20. Reduced SnO2 Porous Nanowires with a High Density of Grain Boundaries as Catalysts for Efficient Electrochemical CO2 -into-HCOOH Conversion.

    Science.gov (United States)

    Kumar, Bijandra; Atla, Veerendra; Brian, J Patrick; Kumari, Sudesh; Nguyen, Tu Quang; Sunkara, Mahendra; Spurgeon, Joshua M

    2017-03-20

    Electrochemical conversion of CO 2 into energy-dense liquids, such as formic acid, is desirable as a hydrogen carrier and a chemical feedstock. SnO x is one of the few catalysts that reduce CO 2 into formic acid with high selectivity but at high overpotential and low current density. We show that an electrochemically reduced SnO 2 porous nanowire catalyst (Sn-pNWs) with a high density of grain boundaries (GBs) exhibits an energy conversion efficiency of CO 2 -into-HCOOH higher than analogous catalysts. HCOOH formation begins at lower overpotential (350 mV) and reaches a steady Faradaic efficiency of ca. 80 % at only -0.8 V vs. RHE. A comparison with commercial SnO 2 nanoparticles confirms that the improved CO 2 reduction performance of Sn-pNWs is due to the density of GBs within the porous structure, which introduce new catalytically active sites. Produced with a scalable plasma synthesis technology, the catalysts have potential for application in the CO 2 conversion industry. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. An oscillating extracellular voltage gradient reduces the density and influences the orientation of astrocytes in injured mammalian spinal cord.

    Science.gov (United States)

    Moriarty, L J; Borgens, R B

    2001-01-01

    We have studied the cellular basis for recovery from acute spinal cord injury induced by applied electric fields. We have emphasized this recovery is due to the regeneration of spinal axons around and through the lesion, and have begun to evaluate the contribution of other cells to the recovery process. We have imposed a voltage gradient of about 320 microV/mm across puncture wounds to the adult rat spinal cord in order to study the accumulation and orientation of GFAP+ astrocytes within and adjacent to the lesion. This electric field was imposed by a miniaturized electronic implant designed to alternate the polarity of the field every 15 minutes. Astrocytes are known to undergo hyperplastic transformation within injured mammalian cords forming a major component of the scar that forms in response to injury. We have made three observations using a new computer based morphometry technique: First, we note a slight shift in the orientation of astrocytes parallel to the long axis of the spinal cord towards an imaginary reference perpendicular to this axis by approximately 10 degrees--but only in undamaged white matter near the lesion. Second, the relative number of astrocytes was markedly, and statistically significantly, reduced within electrically--treated spinal cords, particularly in the lesion. Third, the imposed voltage gradient statistically reduced the numbers of astrocytes possessing oriented cell processes within the injury site compared to adjacent undamaged regions of spinal cord.

  2. Simvastatin reduces neointimal thickening in low-density lipoprotein receptor-deficient mice after experimental angioplasty without changing plasma lipids.

    Science.gov (United States)

    Chen, Zhiping; Fukutomi, Tatsuya; Zago, Alexandre C; Ehlers, Raila; Detmers, Patricia A; Wright, Samuel D; Rogers, Campbell; Simon, Daniel I

    2002-07-02

    Statins exert antiinflammatory and antiproliferative actions independent of cholesterol lowering. To determine whether these actions might affect neointimal formation, we investigated the effect of simvastatin on the response to experimental angioplasty in LDL receptor-deficient (LDLR-/-) mice, a model of hypercholesterolemia in which changes in plasma lipids are not observed in response to simvastatin. Carotid artery dilation (2.5 atm) and complete endothelial denudation were performed in male C57BL/6J LDLR-/- mice treated with low-dose (2 mg/kg) or high-dose (20 mg/kg) simvastatin or vehicle subcutaneously 72 hours before and then daily after injury. After 7 and 28 days, intimal and medial sizes were measured and the intima to media area ratio (I:M) was calculated. Total plasma cholesterol and triglyceride levels were similar in simvastatin- and vehicle-treated mice. Intimal thickening and I:M were reduced significantly by low- and high-dose simvastatin compared with vehicle alone. Simvastatin treatment was associated with reduced cellular proliferation (BrdU), leukocyte accumulation (CD45), and platelet-derived growth factor-induced phosphorylation of the survival factor Akt and increased apoptosis after injury. Simvastatin modulates vascular repair after injury in the absence of lipid-lowering effects. Although the mechanisms are not yet established, additional research may lead to new understanding of the actions of statins and novel therapeutic interventions for preventing restenosis.

  3. Successive sheep grazing reduces population density of Brandt's voles in steppe grassland by altering food resources: a large manipulative experiment.

    Science.gov (United States)

    Li, Guoliang; Yin, Baofa; Wan, Xinrong; Wei, Wanhong; Wang, Guiming; Krebs, Charles J; Zhang, Zhibin

    2016-01-01

    Livestock grazing has shaped grassland ecosystems around the world. Previous studies indicated grazing showed various impacts on small rodents; however, most studies were conducted over 1-2 years without controlling for confounding factors such as immigration/emigration and predation in rodents. Brandt's voles (Lasiopodomys brandtii) are generally recognized as pests because of food overlap with domestic herbivores, but are also important for biodiversity conservation because they provide nests or food to many birds. Fully understanding the ecological relationship between domestic herbivores and small mammals is essential to making ecosystem management decisions. To address these needs, we carried out a field experiment during the period 2010-2013 to assess the effects of sheep grazing on vegetation and the population density of Brandt's voles along a gradient of three grazing intensities by using 12 large-scale enclosures. Responses of Brandt's voles to livestock grazing varied with grazing intensity and year. As compared to the control group, sheep grazing had no effect on vole abundance in the first year but an overall negative effect on vole abundance in the following 3 years. Successive grazing caused decreases in survival and male body mass of voles, but had no significant effect on fecundity. Negative effects of grazing were associated with a grazing-induced deterioration in both food quantity (reflected by biomass and cover of less-preferred plants), and food quality (measured by tannin and total phenol content). Our findings highlight the urgent need for more flexible management of yearly rotational grazing to optimize livestock production while maintaining species diversity and ecosystem health.

  4. Long-Term Exercise and Bone Mineral Density Changes in Postmenopausal Women--Are There Periods of Reduced Effectiveness?

    Science.gov (United States)

    Kemmler, Wolfgang; Engelke, Klaus; von Stengel, Simon

    2016-01-01

    There is increasing evidence that physical exercise can prevent fractures in postmenopausal women. However, even with careful adaptation of the exercise program to subjects' changing bone, health, and fitness status, effectivity may still decrease over the time. This could be specifically the case where the limitations of higher age collide with the specification of the exercise program. Thus, the aim of this study was to monitor bone mineral density (BMD) changes over a 16-year period of supervised exercise. Our hypothesis was that BMD differences at lumbar spine (LS) and femoral neck (FN) between exercisers (EG) and nontraining controls (CG) increased throughout the intervention with significant differences for each of the four 4-year observation periods. Sixty-seven (EG, n = 39 versus CG, n = 28) initially early-postmenopausal osteopenic women of the Erlangen Fitness and Osteoporosis Prevention Study (EFOPS) with complete BMD data sets for baseline (1998) and 4-, 8-, 12-, and 16-year follow-up were included in the analysis. The exercise protocol initially focused on a high-intensity strategy that addressed bone but increasingly shifted to a more comprehensive intervention. LS-BMD differences between the EG and CG continuously increased (year 4: 2.4% (95%- Confidence Interval 1.0% to 3.8%), year 8: 3.1% (1.6% to 4.7%), year 12: 3.9% (1.9% to 5.8), year 16: 4.5% (2.5% to 6.6%). Correspondingly, rising differences for FN-BMD (0.9% (-0.2% to 2.1%) versus 1.9% (0.4% to 3.3%) versus 2.0% (0.5% to 3.8%) versus 3.0% (1.0% to 5.0%)) were observed. However, in contrast to our hypothesis, group differences within the four 4-year periods were not consistently significant (LS, p = 0.001 to 0.097; FN, p = 0.026 to 0.673); further, BMD kinetics among the groups varied between LS and FN. Of particular importance, significant differences (p ≤ 0.030) for both regions were still found in the final period. We conclude that exercise-even when adapted for subjects' decreasing bone

  5. Doubly excited 3Pe resonance states of two-electron positive ions in Debye plasmas

    International Nuclear Information System (INIS)

    Hu, Xiao-Qing; Wang, Yang; Kar, Sabyasachi; Jiang, Zishi; Jiang, Pinghui

    2015-01-01

    We investigate the doubly excited 3 P e resonance states of two-electron positive ions Li + , Be 2+ , B 3+ , and C 4+ by employing correlated exponential wave functions. In the framework of the stabilization method, we calculate two series (3pnp and 3dnd) of 3 P e resonances below the N = 3 threshold. The 3 P e resonance parameters (resonance energies and widths) are reported for the first time as a function of the screening parameter. For free-atomic cases, comparisons are made with the reported results and few resonance states are reported for the first time

  6. Two-electron states in double quantum dot in direct electric field

    International Nuclear Information System (INIS)

    Burdov, V.A.

    2001-01-01

    One determined analytically the wave functions of stationary states and the spectrum of two-electron system in symmetric binary quantum point. It is shown that in the normal state at the absence of external electric field the electrons due to the Coulomb blockade can not be collectively in one quantum point. In the external electric field the situation changes. When a certain critical value of field intensity is reached the probability of detection of both electrons in one quantum point by a jump increases from zero up to 1 [ru

  7. Impurity with two electrons in the spherical quantum dot with Unite confinement potential

    International Nuclear Information System (INIS)

    Baghdasaryan, D A; Ghaltaghchyan, H Ts; Kazaryan, E M; Sarkisyan, H A

    2016-01-01

    Two-electron states in a spherical QD with the hydrogenic impurity located in the center and with a finite height confinement potential barrier are investigated. The effective mass mismatch have been taken into account. The dependence of ground state energy and Coulomb electron-electron interaction energy correction on the QD size is studied. The problem of the state exchange time control in QD is discussed, taking into account the spins of the electrons in the Russell-Saunders approximation. The effect of quantum emission has been shown. (paper)

  8. Two-electron excitation to Rydberg levels in fast I6+ on hydrogen collisions

    International Nuclear Information System (INIS)

    Liao, C.; Hagmann, S.; Zouros, T.J.M.; Montenegro, E.C.; Toth, G.; Richard, P.; Grabbe, S.; Bhalla, C.P.

    1995-01-01

    The emission of electrons in the forward direction in collisions of 0.3 MeV/u I 6+ with H 2 has been studied, and strong autoionization peaks are observed on the shoulder of the cusp peak. The energies of these autoionization lines in the projectile rest frame are determined by high-resolution electron spectroscopy. Using the electron projectile final charge state coincidence technique, we probe different collision mechanisms, which create continuum electrons that are slow in the projectile rest frame. We conclude that the observed autoionization lines are due to two electron excitation to projectile Rydberg levels. (orig.)

  9. First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials

    International Nuclear Information System (INIS)

    Schlegel, H.B.; Binkley, J.S.; Pople, J.A.

    1984-01-01

    Formulas are developed for the first and second derivatives of two electron integrals over Cartesian Gaussians. Integrals and integral derivatives are evaluated by the Rys polynomial method. Higher angular momentum functions are not used to calculate the integral derivatives; instead the integral formulas are differentiated directly to produce compact and efficient expressions for the integral derivatives. The use of this algorithm in the ab initio molecular orbital programs gaussIan 80 and gaussIan 82 is discussed. Representative timings for some small molecules with several basis sets are presented. This method is compared with previously published algorithms and its computational merits are discussed

  10. On the exact spectra of two electrons confined by two-dimensional quantum dots

    International Nuclear Information System (INIS)

    Soldatov, A.V.; Bogolubov Jr, N.N.

    2005-12-01

    Applicability of the method of intermediate problems to investigation of the energy spectrum and eigenstates of a two- electron two-dimensional quantum dot (QD) formed by a parabolic confining potential is discussed. It is argued that the method of intermediate problems, which provides convergent improvable lower bound estimates for eigenvalues of linear half-bound Hermitian operators in Hilbert space, can be fused with the classical Rayleigh-Ritz variational method and stochastic variational method thus providing an efficient tool of verification of the results obtained so far by various analytical and numerical methods being of current usage for studies of quantum dot models. (author)

  11. A π-Conjugation Extended Viologen as a Two-Electron Storage Anolyte for Total Organic Aqueous Redox Flow Batteries.

    Science.gov (United States)

    Luo, Jian; Hu, Bo; Debruler, Camden; Liu, Tianbiao Leo

    2018-01-02

    Extending the conjugation of viologen by a planar thiazolo[5,4-d]thiazole (TTz) framework and functionalizing the pyridinium with hydrophilic ammonium groups yielded a highly water-soluble π-conjugation extended viologen, 4,4'-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(1-(3-(trimethylammonio)propyl)pyridin-1-ium) tetrachloride, [(NPr) 2 TTz]Cl 4  , as a novel two-electron storage anolyte for aqueous organic redox flow battery (AORFB) applications. Its physical and electrochemical properties were systematically investigated. Paired with 4-trimethylammonium-TEMPO (N Me -TEMPO) as catholyte, [(NPr) 2 TTz]Cl 4 enables a 1.44 V AORFB with a theoretical energy density of 53.7 Wh L -1 . A demonstrated [(NPr) 2 TTz]Cl 4 /N Me -TEMPO AORFB delivered an energy efficiency of 70 % and 99.97 % capacity retention per cycle. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Large-distance and long-time asymptotic behavior of the reduced density matrix in the non-linear Schroedinger model

    Energy Technology Data Exchange (ETDEWEB)

    Kozlowski, K.K.

    2010-12-15

    Starting from the form factor expansion in finite volume, we derive the multidimensional generalization of the so-called Natte series for the zero-temperature, time and distance dependent reduced density matrix in the non-linear Schroedinger model. This representation allows one to read-off straightforwardly the long-time/large-distance asymptotic behavior of this correlator. Our method of analysis reduces the complexity of the computation of the asymptotic behavior of correlation functions in the so-called interacting integrable models, to the one appearing in free fermion equivalent models. We compute explicitly the first few terms appearing in the asymptotic expansion. Part of these terms stems from excitations lying away from the Fermi boundary, and hence go beyond what can be obtained by using the CFT/Luttinger liquid based predictions. (orig.)

  13. Reduced hippocampal dendritic spine density and BDNF expression following acute postnatal exposure to di(2-ethylhexyl phthalate in male Long Evans rats.

    Directory of Open Access Journals (Sweden)

    Catherine A Smith

    Full Text Available Early developmental exposure to di(2-ethylhexyl phthalate (DEHP has been linked to a variety of neurodevelopmental changes, particularly in rodents. The primary goal of this work was to establish whether acute postnatal exposure to a low dose of DEHP would alter hippocampal dendritic morphology and BDNF and caspase-3 mRNA expression in male and female Long Evans rats. Treatment with DEHP in male rats led to a reduction in spine density on basal and apical dendrites of neurons in the CA3 dorsal hippocampal region compared to vehicle-treated male controls. Dorsal hippocampal BDNF mRNA expression was also down-regulated in male rats exposed to DEHP. No differences in hippocampal spine density or BDNF mRNA expression were observed in female rats treated with DEHP compared to controls. DEHP treatment did not affect hippocampal caspase-3 mRNA expression in male or female rats. These results suggest a gender-specific vulnerability to early developmental DEHP exposure in male rats whereby postnatal DEHP exposure may interfere with normal synaptogenesis and connectivity in the hippocampus. Decreased expression of BDNF mRNA may represent a molecular mechanism underlying the reduction in dendritic spine density observed in hippocampal CA3 neurons. These findings provide initial evidence for a link between developmental exposure to DEHP, reduced levels of BDNF and hippocampal atrophy in male rats.

  14. Double-continuum wave functions and double-photoionization cross sections of two-electron systems

    International Nuclear Information System (INIS)

    Tiwary, S.N.

    1996-09-01

    The present review briefly presents the growing experimental as well as theoretical interests in recent years in the double-continuum wave functions and double-photoionization cross sections of two-electron systems. The validity of existing double-continuum wave functions is analyzed and the importance of electronic correlations in both the initial as well as final states wave functions involved in the transition amplitude for double-photoionization process is demonstrated. At present, we do not have comprehensive and practical double-continuum wave functions which account the full correlation of two-electron in the continuum. Basic difficulties in making accurate theoretical calculations of double ionization by a single high energy photon especially in the vicinity of the threshold, where the correlation plays an important role, are discussed. Illuminating, illustrative and representative examples are presented in order to show the present status and the progress in this field. Future challenges and directions, in high-precision double-photoionization cross sections calculations, have been discussed and suggested. (author). 133 refs, 9 figs

  15. Two-electron electrochemical oxidation of quercetin and kaempferol changes only the flavonoid C-ring

    DEFF Research Database (Denmark)

    Jørgensen, Lars; Cornett, Claus; Justesen, Ulla

    1998-01-01

    Bulk electrolysis of the antioxidant flavonoids quercetin and kaempferol in acetonitrile both yield a single oxidation product in two-electron processes. The oxidation products are more polar than their parent compounds, with an increased molecular weight of 16g/mol, and were identified as 2......-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-3 (2H)-benzofuranone and 2-(4-hydroxybenzoyl)-2,4,6-trihydroxy-3(2H)-benzofuranone for quercetin and kaempferol, respectively. Two-electron oxidation of the parent flavonoid is suggested to yield a 3,4-flavandione with unchanged substitution pattern in the A- and B-ring, which...... may rearrange to form the substituted 3(2H)-benzofuranone through the chalcan-trione ring-chain tautomer. The acidity of the 3-OH group is suggested to determine the fate of the flavonoid phenoxyl radical originally formed by one-electron oxidation, as no well-defined oxidation product of luteolin...

  16. Evidence for single metal two electron oxidative addition and reductive elimination at uranium.

    Science.gov (United States)

    Gardner, Benedict M; Kefalidis, Christos E; Lu, Erli; Patel, Dipti; McInnes, Eric J L; Tuna, Floriana; Wooles, Ashley J; Maron, Laurent; Liddle, Stephen T

    2017-12-01

    Reversible single-metal two-electron oxidative addition and reductive elimination are common fundamental reactions for transition metals that underpin major catalytic transformations. However, these reactions have never been observed together in the f-block because these metals exhibit irreversible one- or multi-electron oxidation or reduction reactions. Here we report that azobenzene oxidises sterically and electronically unsaturated uranium(III) complexes to afford a uranium(V)-imido complex in a reaction that satisfies all criteria of a single-metal two-electron oxidative addition. Thermolysis of this complex promotes extrusion of azobenzene, where H-/D-isotopic labelling finds no isotopomer cross-over and the non-reactivity of a nitrene-trap suggests that nitrenes are not generated and thus a reductive elimination has occurred. Though not optimally balanced in this case, this work presents evidence that classical d-block redox chemistry can be performed reversibly by f-block metals, and that uranium can thus mimic elementary transition metal reactivity, which may lead to the discovery of new f-block catalysis.

  17. Two-electron one-photon decay rates in doubly ionized atoms

    International Nuclear Information System (INIS)

    Baptista, G.B.

    1984-01-01

    The transion rate for the two-electron one-photon and one-electron one-photon decaying processes in atoms bearing initially two K-shell vacancies were evaluated for Ne up to Zr. The two-electron one-photon decay process is considered to be the result of the interaction between the jumping electrons and their interaction with the radiation field. The calculation is performed in second order perturbation theory and the many particle states are constructed from single particle solutions. The present approach allows one to discuss several aspects of the decaying process. The results obtained for the branching ratio between the two processes reproduces reasonably well available experimental data and show an almost linear dependence on the second power of the atomic number. A comparison with other theoretical predictions is also presented for the two decaying processes and the strong dependence of the branching ratio on the initial configuration of the decaying atom is pointed out. (Author) [pt

  18. Measurements of threshold behavior for one- and two-electron photodetachment from the H- ion

    International Nuclear Information System (INIS)

    Frost, C.A.

    1981-09-01

    One and two-electron photodetachment from the H - ion by a single photon has been studied using a crossed beam apparatus. A Q-switched laser beam was directed across the 800 MeV H - beam at LAMPF (β=0.842) resulting in Doppler-shifted photon energies in the H - barycentric frame, which were tunable from 0.4 eV to 15.5 eV by changing the intersection angle. The particles (e - , H 0 , H + ) resulting from photodetachment reactions were magnetically deflected into scintillation detectors allowing the total and partial cross sections for 1e - and 2e - processes to be separately measured. The 2e - signal (H + ) was produced by two different mechanisms, the true signal γ + H - → H + + 2e - and the background process γ + H - → H 0 (n), followed by motional electric field ionization of excited H 0 . Two-electron photodetachment which had been predicted theoretically was observed for the first time, and the relative cross section was measured from threshold to 15.5 eV. Tfrared absorption spectra of intrinsic a-Si:H films by the argon working gas partial pressure, hydrogen partial pressure, and substrate temperature variperiods of time at lower temperatures because aromatic hydrocarbons economic conditions. The symptomology of the various trace metals and oxides isen as potentially more efficient for both employer and employee than is the use of regulatory standards

  19. Quadrupole moments as measures of electron correlation in two-electron atoms

    International Nuclear Information System (INIS)

    Ceraulo, S.C.; Berry, R.S.

    1991-01-01

    We have calculated quadrupole moments, Q zz , of helium in several of its doubly excited states and in two of its singly excited Rydberg states, and of the alkaline-earth atoms Be, Mg, Ca, Sr, and Ba in their ground and low-lying excited states. The calculations use well-converged, frozen-core configuration-interaction (CI) wave functions and, for interpretive purposes, Hartree-Fock (HF) atomic wave functions and single-term, optimized, molecular rotor-vibrator (RV) wave functions. The quadrupole moments calculated using RV wave functions serve as a test of the validity of the correlated, moleculelike model, which has been used to describe the effects of electron correlation in these two-electron and pseudo-two-electron atoms. Likewise, the quadrupole moments calculated with HF wave functions test the validity of the independent-particle model. In addition to their predictive use and their application to testing simple models, the quadrupole moments calculated with CI wave functions reveal previously unavailable information about the electronic structure of these atoms. Experimental methods by which these quadrupole moments might be measured are also discussed. The quadrupole moments computed from CI wave functions are presented as predictions; measurements of Q zz have been made for only two singly excited Rydberg states of He, and a value of Q zz has been computed previously for only one of the states reported here. We present these results in the hope of stimulating others to measure some of these quadrupole moments

  20. Reduced 125I-meta-iodobenzylguanidine uptake and norepinephrine transporter density in the hearts of mice with MPTP-induced parkinsonism

    International Nuclear Information System (INIS)

    Fukumitsu, Nobuyoshi; Suzuki, Masahiko; Fukuda, Takahiro; Kiyono, Yasushi; Kajiyama, Satomi; Saji, Hideo

    2006-01-01

    Uptake of 123 I-meta-iodobenzylguanidine ( 123 I-MIBG) is markedly reduced in the hearts of patients with Parkinson's disease. Although the mechanism of this reduction is unclear, 12 5 I-MIBG uptake is similarly reduced in the hearts of mice with 1-methyl-4-phenyl-1,2,3,6-tetrahydroxypyridine (MPTP)-induced parkinsonism. Three groups of ten 15-week-old C57BL6 mice received intraperitoneal injections of (1) saline (control) (2) 10 mg/kg MPTP or (3) 40 mg/kg MPTP. After 0.185 MBq of 125 I-MIBG was injected, the percent injected dose of 125 I-MIBG per gram of tissue (%ID/g) was determined and cardiac concentrations of norepinephrine were measured. Cardiac concentrations of norepinephrine transporter (NET) were measured in three groups of twenty 15-week-old C57BL6 mice receiving these same treatments. The %ID/g in mice receiving 10 or 40 mg/kg MPTP (5.7±1.1 and 4.4±1.2%/g) was significantly lower than that in control mice (11.3±2.2%/g; P 5 and 7.50±0.89x10 5 pg/wet g) was significantly lower than that in control mice (9.21±0.97x10 5 pg/wet g; P 125 I-MIBG and NET density decreased as the dose of MPTP increased. This study clearly shows that reduced cardiac 12 5 I-MIBG uptake in mice with MPTP-induced parkinsonism is closely related to the reduced NET density in postganglionic cardiac sympathetic nerve terminals

  1. Deep inspiration breath-hold technique for lung tumors: the potential value of target immobilization and reduced lung density in dose escalation

    International Nuclear Information System (INIS)

    Hanley, J.; Debois, M.M.; Raben, A.; Mageras, G.S.; Lutz, W.R.; Mychalczak, B.; Schwartz, L.H.; Gloeggler, P.J.; Leibel, S.A.; Fuks, Z.; Kutcher, G.J.

    1996-01-01

    Purpose/Objective: Lung tumors are subject to movement due to respiratory motion. Conventionally, a margin is applied to the clinical target volume (CTV) to account for this and other treatment uncertainties. The purpose of this study is to evaluate the dosimetric benefits of a deep inspiration breath-hold (DIBH) technique which has two distinct features - deep inspiration which reduces lung density and breath-hold which immobilizes lung tumors. Both properties can potentially reduce the mass of normal lung tissue in the high dose region, thus improving the possibility of dose escalation. Methods and Materials: To study the efficacy of the DIBH technique, CT scans are acquired for each patient under 4 respiration conditions: free-breathing; DIBH; shallow inspiration breath-hold; shallow expiration breath-hold. The free-breathing and DIBH scans are used to generate treatment plans for comparison of standard and DIBH techniques, while the shallow inspiration and expiration scans provide information on the maximum extent of tumor motion under free-breathing conditions. To acquire the breath-hold scans, the patients are brought to reproducible respiration levels using spirometry and slow vital capacity maneuvers. For the treatment plan comparison free-breathing and DIBH planning target volumes (PTVs) are constructed consisting of the CTV plus a margin for setup error and lung tumor motion. For both plans the margin for setup error is the same while the margin for lung tumor motion differs. The margin for organ motion in free-breathing is determined by the maximum tumor excursions in the shallow inspiration and expiration CT scans. For the DIBH, tumor motion is reduced to the extent to which DIBH can be maintained and the margin for any residual tumor motion is determined from repeat fluoroscopic movies, acquired with the patient monitored using spirometry. Three-dimensional treatment plans, generated using apertures based on the free-breathing and DIBH PTVs, are

  2. Increasing Leaf Vein Density via Mutagenesis in Rice Results in an Enhanced Rate of Photosynthesis, Smaller Cell Sizes and Can Reduce Interveinal Mesophyll Cell Number

    Directory of Open Access Journals (Sweden)

    Aryo B. Feldman

    2017-11-01

    Full Text Available Improvements to leaf photosynthetic rates of crops can be achieved by targeted manipulation of individual component processes, such as the activity and properties of RuBisCO or photoprotection. This study shows that simple forward genetic screens of mutant populations can also be used to rapidly generate photosynthesis variants that are useful for breeding. Increasing leaf vein density (concentration of vascular tissue per unit leaf area has important implications for plant hydraulic properties and assimilate transport. It was an important step to improving photosynthetic rates in the evolution of both C3 and C4 species and is a foundation or prerequisite trait for C4 engineering in crops like rice (Oryza sativa. A previous high throughput screen identified five mutant rice lines (cv. IR64 with increased vein densities and associated narrower leaf widths (Feldman et al., 2014. Here, these high vein density rice variants were analyzed for properties related to photosynthesis. Two lines were identified as having significantly reduced mesophyll to bundle sheath cell number ratios. All five lines had 20% higher light saturated photosynthetic capacity per unit leaf area, higher maximum carboxylation rates, dark respiration rates and electron transport capacities. This was associated with no significant differences in leaf thickness, stomatal conductance or CO2 compensation point between mutants and the wild-type. The enhanced photosynthetic rate in these lines may be a result of increased RuBisCO and electron transport component amount and/or activity and/or enhanced transport of photoassimilates. We conclude that high vein density (associated with altered mesophyll cell length and number is a trait that may confer increased photosynthetic efficiency without increased transpiration.

  3. Effect of zoledronic acid on reducing femoral bone mineral density loss following total hip arthroplasty: A meta-analysis from randomized controlled trails.

    Science.gov (United States)

    Gao, Jian; Gao, Chong; Li, Hui; Wang, Guo-Sheng; Xu, Chang; Ran, Jian

    2017-11-01

    This meta-analysis aimed to assess the efficiency of intravenous administration of zoledronic acid on reducing femoral periprosthetic bone mineral density loss in patients undergoing primary total hip arthroplasty (THA). A systematic search was performed in Medline (1966-2017.07.31), PubMed (1966-2017.07.31), Embase (1980-2017.07.31), ScienceDirect (1985-2017.07.31) and the Cochrane Library (1966-2017.07.31). Fixed/random effect model was used according to the heterogeneity tested by I 2 statistic. Sensitivity analysis was conducted and publication bias was assessed. Meta-analysis was performed using Stata 11.0 software. Four studies including 185 patients met the inclusion criteria. The present meta-analysis indicated that there were significant differences between groups in terms of periprosthetic bone mineral density in Gruen zone 1 (SMD = 0.752, 95% CI: 0.454 to 1.051, P = 0.000), 2 (SMD = 0.524, 95% CI: 0.230 to 0.819, P = 0.000), 4 (SMD = 0.400, 95% CI: 0.107 to 0.693, P = 0.008), 6 (SMD = 0.893, 95% CI: 0.588 to 1.198, P = 0.000) and 7 (SMD = 0.988, 95% CI: 0.677 to 1.300, P = 0.000). Intravenous administration of zoledronic acid could significantly reduce periprosthetic bone mineral density loss (Gruen zone 1, 2, 4, 6 and 7) after THA. In addition, no severe adverse events were identified. High-quality RCTs with large sample size were still required. Copyright © 2017 IJS Publishing Group Ltd. Published by Elsevier Ltd. All rights reserved.

  4. Celiac disease is associated with reduced bone mineral density and increased FRAX scores in the US National Health and Nutrition Examination Survey.

    Science.gov (United States)

    Kamycheva, E; Goto, T; Camargo, C A

    2017-03-01

    We investigated the association between celiac disease (CD) and bone mass density (BMD) and risk of osteoporotic fractures in the general US population. In children and men ≥18 years, CD was associated with reduced BMD, and in men ≥40 years, CD was associated with increased risk of osteoporotic fractures. Celiac disease (CD) is an autoimmune condition, characterized by inflammation of the small intestine. CD has an increasing prevalence, and if unrecognized or untreated, CD can lead to complications from malabsorption and micronutrient deficiencies. We aimed to study whether CD is an independent predictor of reduced bone mineral density (BMD) and FRAX scores in the general US population. We used data from the National Health and Nutrition Examination Survey, 2009-2010 and 2013-2014. CD was defined by positive tissue transglutaminase IgA antibody test. Multivariable models of BMD and FRAX scores were adjusted for BMI, serum 25-hydroxyvitamin D, vitamin D and calcium supplements, milk intake, serum calcium, and smoking status, when available. In children, aged 8-17 years, CD was associated with decreased Z-scores, by 0.85 for hip and 0.46 for spine (both P hip and with 0.11 g/cm 2 decrease in BMD in spine (P = 0.08 and P hip fracture and by 2.43 % (P = 0.05) for major osteoporotic fracture. CD did not predict FRAX scores in women aged ≥40 years. CD is independently associated with reduced BMD in children and adults aged ≥18 years and is an independent risk factor of osteoporotic fractures in men aged ≥40 years.

  5. Impurity effects in two-electron coupled quantum dots: entanglement modulation

    International Nuclear Information System (INIS)

    Acosta Coden, Diego S; Romero, Rodolfo H; Ferrón, Alejandro; Gomez, Sergio S

    2013-01-01

    We present a detailed analysis of the electronic and optical properties of two-electron quantum dots with a two-dimensional Gaussian confinement potential. We study the effects of Coulomb impurities and the possibility of manipulating the entanglement of the electrons by controlling the confinement potential parameters. The degree of entanglement becomes highly modulated by both the location and charge screening of the impurity atom, resulting in two regimes: one of low entanglement and the other of high entanglement, with both of them mainly determined by the magnitude of the charge. It is shown that the magnitude of the oscillator strength of the system could provide an indication of the presence and characteristics of impurities and, therefore, the degree of entanglement. (paper)

  6. Full two-electron calculations of antiproton collisions with molecular hydrogen

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2010-01-01

    Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energies from 1 keV to 6.5 MeV. A nonperturbative time-dependent close-coupling method is applied to fully treat the correlated dynamics of the electrons....... Good agreement is obtained between the present calculations and experimental measurements of single-ionization cross sections at high energies, whereas some discrepancies with the experiment are found around the maximum. The importance of the molecular geometry and a full two-electron description...... is demonstrated. The present findings provide benchmark results which might be useful for the development of molecular models....

  7. Weak-field asymptotic theory of tunneling ionization: benchmark analytical results for two-electron atoms

    International Nuclear Information System (INIS)

    Trinh, Vinh H; Morishita, Toru; Tolstikhin, Oleg I

    2015-01-01

    The recently developed many-electron weak-field asymptotic theory of tunneling ionization of atoms and molecules in an external static electric field (Tolstikhin et al 2014, Phys. Rev. A 89, 013421) is extended to the first-order terms in the asymptotic expansion in field. To highlight the results, here we present a simple analytical formula giving the rate of tunneling ionization of two-electron atoms H − and He. Comparison with fully-correlated ab initio calculations available for these systems shows that the first-order theory works quantitatively in a wide range of fields up to the onset of over-the-barrier ionization and hence is expected to find numerous applications in strong-field physics. (fast track communication)

  8. Electron capture in pseudo-two-electron systems: Ar8++He

    International Nuclear Information System (INIS)

    Kimura, M.; Olson, R.E.

    1985-01-01

    Molecular-structure calculations using the pseudopotential method have been performed on the (ArHe) 8+ system. The cross section for single-electron capture in Ar 8+ +He collisions was calculated for energies from 20 eV to 10 keV/amu. The perturbed-stationary-state method [M. Kimura, H. Sato, and R. E. Olson, Phys. Rev. A 28, 2085 (1983)], modified to include electron translation factors appropriate to two-electron systems, was used. The total cross section is relatively energy independent with a value of approximately 2.5 x 10 -15 cm 2 . The n = 4 level of Ar 7+ is found to be preferentially populated, with the 4f level being dominant

  9. A Moessbauer study of the germanium two-electron donor centers in PbSe

    International Nuclear Information System (INIS)

    Terukov, E.I.; Khuzhakulov, Eh.S.

    2005-01-01

    The 73 As( 73 Ge) Moessbauer emission spectroscopy is used for identification of neutral and ionized two-electron germanium centers in PbSe. It is shown that the charge state of antistructural defect 73 Ge, generating in the anion sublattice after 73 As radioactive decay, does not depend on the Fermi level position. In contrast to this, the 73 Ge center in the cation PbSe sublattice represents the electrically active substitution impurity. The emission spectra correspond to the neutral state of the ( 73 Ge 2+ ) donor center in n-type conductors and to the double ionized state of this ( 73 Ge 4+ ) center in p-type conductors [ru

  10. Poly(vinylidene fluoride)/NH2-Treated Graphene Nanodot/Reduced Graphene Oxide Nanocomposites with Enhanced Dielectric Performance for Ultrahigh Energy Density Capacitor.

    Science.gov (United States)

    Cho, Sunghun; Lee, Jun Seop; Jang, Jyongsik

    2015-05-13

    This work describes a ternary nanocomposite system, composed of poly(vinylidene fluoride) (PVDF), NH2-treated graphene nanodots (GNDs), and reduced graphene oxides (RGOs), for use in high energy density capacitor. When the RGO sheets were added to PVDF matrix, the β-phase content of PVDF became higher than that of the pristine PVDF. The surface-treatment of GNDs with an ethylenediamine can promote the hydrogen bonding interactions between the GNDs and PVDF, which promote the formation of β-phase PVDF. This finding could be extended to combine the advantages of both RGO and NH2-treated GND for developing an effective and reliable means of preparing PVDF/NH2-treated GND/RGO nanocomposite. Relatively small amounts of NH2-treated GND/RGO cofillers (10 vol %) could make a great impact on the α → β phase transformation, dielectric, and ferroelectric properties of the ternary nanocomposite. The resulting PVDF/NH2-treated GND/RGO nanocomposite exhibited higher dielectric constant (ε' ≈ 60.6) and larger energy density (U(e) ≈ 14.1 J cm(-3)) compared with the pristine PVDF (ε' ≈ 11.6 and U(e) ≈ 1.8 J cm(-3)).

  11. Polypropylene/Polyaniline Nanofiber/Reduced Graphene Oxide Nanocomposite with Enhanced Electrical, Dielectric, and Ferroelectric Properties for a High Energy Density Capacitor.

    Science.gov (United States)

    Cho, Sunghun; Kim, Minkyu; Lee, Jun Seop; Jang, Jyongsik

    2015-10-14

    This work demonstrates a ternary nanocomposite system, composed of polypropylene (PP), redoped PANI (r-PANI) nanofibers, and reduced graphene oxides (RGOs), for use in a high energy density capacitor. r-PANI nanofibers were fabricated by the combination methods of chemical oxidation polymerization and secondary doping processes, resulting in higher conductivity (σ≈156 S cm(-1)) than that of the primarily doped PANI nanofibers (σ≈16 S cm(-1)). RGO sheets with high electron mobility and thermal stability can enhance the conductivity of r-PANI/RGO (σ≈220 S cm(-1)) and thermal stability of PP matrix. These findings could be extended to combine the advantages of r-PANI nanofibers and RGO sheets for developing an efficient means of preparing PP/r-PANI/RGO nanocomposite. When the r-PANI/RGO cofillers (10 vol %) were added to PP matrix, the resulting PP/r-PANI/RGO nanocomposite exhibited high dielectric constant (ε'≈51.8) with small dielectric loss (ε″≈9.3×10(-3)). Furthermore, the PP/r-PANI/RGO nanocomposite was used for an energy-harvesting device, which demonstrated high energy density (Ue≈12.6 J cm(-3)) and breakdown strength (E≈5.86×10(3) kV cm(-1)).

  12. Overexpression of Mitofusin 2 inhibited oxidized low-density lipoprotein induced vascular smooth muscle cell proliferation and reduced atherosclerotic lesion formation in rabbit

    International Nuclear Information System (INIS)

    Guo Yanhong; Chen Kuanghueih; Gao Wei; Li Qian; Chen Li; Wang Guisong; Tang Jian

    2007-01-01

    Our previous studies have implies that Mitofusin 2 (Mfn2), which was progressively reduced in arteries from ApoE -/- mice during the development of atherosclerosis, may take part in pathogenesis of atherosclerosis. In this study, we found that overexpression of Mfn2 inhibited oxidized low-density lipoprotein or serum induced vascular smooth muscle cell proliferation by down-regulation of Akt and ERK phosphorylation. Then we investigated the in vivo role of Mfn2 on the development of atherosclerosis in rabbits using adenovirus expressing Mitofusin 2 gene (AdMfn2). By morphometric analysis we found overexpression of Mfn2 inhibited atherosclerotic lesion formation and intima/media ratio by 66.7% and 74.6%, respectively, compared with control group. These results suggest that local Mfn2 treatment suppresses the development of atherosclerosis in vivo in part by attenuating the smooth muscle cell proliferation induced by lipid deposition and vascular injury

  13. Short-term, high-dose glucocorticoid treatment does not contribute to reduced bone mineral density in patients with multiple sclerosis

    DEFF Research Database (Denmark)

    Olsson, A.; Oturai, D B; Sørensen, P S

    2015-01-01

    BACKGROUND: Patients with multiple sclerosis (MS) are at increased risk of reduced bone mineral density (BMD). A contributing factor might be treatment with high-dose glucocorticoids (GCs). OBJECTIVES: The objective of this paper is to assess bone mass in patients with MS and evaluate...... the importance of short-term, high-dose GC treatment and other risk factors that affect BMD in patients with MS. METHODS: A total of 260 patients with MS received short-term high-dose GC treatment and had their BMD measured by dual x-ray absorptiometry. BMD was compared to a healthy age-matched reference...... population (Z-scores). Data regarding GCs, age, body mass index (BMI), serum 25(OH)D, disease duration and severity were collected retrospectively and analysed in a multiple linear regression analysis to evaluate the association between each risk factor and BMD. RESULTS: Osteopenia was present in 38...

  14. Reduced GABA{sub A} receptor density contralateral to a potentially epileptogenic MRI abnormality in a patient with complex partial seizures

    Energy Technology Data Exchange (ETDEWEB)

    Kuwert, T. [Dept. of Nuclear Medicine, Muenster Univ. (Germany); Stodieck, S.R.G. [Dept. of Neurology, Muenster Univ. (Germany); Puskas, C. [Dept. of Nuclear Medicine, Muenster Univ. (Germany); Diehl, B. [Dept. of Neurology, Muenster Univ. (Germany); Puskas, Z. [Inst. of Clinical Radiology, Muenster Univ. (Germany); Schuierer, G. [Inst. of Clinical Radiology, Muenster Univ. (Germany); Vollet, B. [Dept. of Nuclear Medicine, Muenster Univ. (Germany); Schober, O. [Dept. of Nuclear Medicine, Muenster Univ. (Germany)

    1996-01-01

    Imaging cerebral GABA{sub A} receptor density (GRD) with single-photon emission tomography (SPET) and iodine-123 iomazenil is highly accurate in lateralizing epileptogenic foci in patients with complex partial seizures of temporal origin. Limited knowledge exists on how iomazenil SPET compares with magnetic resonance imaging (MRI) in this regard. We present a patient with complex partial seizures in whom MRI had identified an arachnoid cyst anterior to the tip of the left temporal lobe. Contralaterally to this structural abnormality, interictal electroencephalography (EEG) performed after sleep deprivation disclosed an intermittent frontotemporal dysrhythmic focus with slow and sharp waves. On iomazenil SPET images GRD was significantly reduced in the right temporal lobe and thus contralaterally to the MRI abnormality, but ipsilaterally to the pathological EEG findings. These data suggest that iomazenil SPET may significantly contribute to the presurgical evaluation of epileptic patients even when MRI identifies potentialy epileptogenic structural lesions. (orig.)

  15. Short-term, high-dose glucocorticoid treatment does not contribute to reduced bone mineral density in patients with multiple sclerosis.

    Science.gov (United States)

    Olsson, A; Oturai, D B; Sørensen, P S; Oturai, P S; Oturai, A B

    2015-10-01

    Patients with multiple sclerosis (MS) are at increased risk of reduced bone mineral density (BMD). A contributing factor might be treatment with high-dose glucocorticoids (GCs). The objective of this paper is to assess bone mass in patients with MS and evaluate the importance of short-term, high-dose GC treatment and other risk factors that affect BMD in patients with MS. A total of 260 patients with MS received short-term high-dose GC treatment and had their BMD measured by dual x-ray absorptiometry. BMD was compared to a healthy age-matched reference population (Z-scores). Data regarding GCs, age, body mass index (BMI), serum 25(OH)D, disease duration and severity were collected retrospectively and analysed in a multiple linear regression analysis to evaluate the association between each risk factor and BMD. Osteopenia was present in 38% and osteoporosis in 7% of the study population. Mean Z-score was significantly below zero, indicating a decreased BMD in our MS patients. Multiple linear regression analysis showed no significant association between GCs and BMD. In contrast, age, BMI and disease severity were independently associated with both lumbar and femoral BMD. Reduced BMD was prevalent in patients with MS. GC treatment appears not to be the primary underlying cause of secondary osteoporosis in MS patients. © The Author(s), 2015.

  16. Origin of Hund's multiplicity rule in quasi-two-dimensional two-electron quantum dots

    International Nuclear Information System (INIS)

    Sako, Tokuei; Paldus, Josef; Diercksen, Geerd H. F.

    2010-01-01

    The origin of Hund's multiplicity rules has been studied for a system of two electrons confined by a quasi-two-dimensional harmonic-oscillator potential by relying on a full configuration interaction wave function and Cartesian anisotropic Gaussian basis sets. In terms of appropriate normal-mode coordinates the wave function factors into a product of the center-of-mass and the internal components. The 1 Π u singlet state and the 3 Π u triplet state represent the energetically lowest pair of states to which Hund's multiplicity rule applies. They are shown to involve excitations into different degrees of freedom, namely, into the center-of-mass angular mode and the internal angular mode for the singlet and triplet states, respectively. The presence of an angular nodal line in the internal space allows then the triplet state to avoid the singularity in the electron-electron interaction potential, leading to the energy lowering of the triplet state relative to its counterpart singlet state.

  17. Confinement control mechanism for two-electron Hulthen quantum dots in plasmas

    Science.gov (United States)

    Bahar, M. K.; Soylu, A.

    2018-05-01

    In this study, for the first time, the energies of two-electron Hulthen quantum dots (TEHQdots) embedded in Debye and quantum plasmas modeled by the more general exponential cosine screened Coulomb (MGECSC) potential under the combined influence of electric and magnetic fields are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. To do this, the four different forms of the MGECSC potential, which set through the different cases of the potential parameters, are taken into consideration. We propose that plasma environments form considerable quantum mechanical effects for quantum dots and other atomic systems and that plasmas are important experimental arguments. In this study, by considering the quantum dot parameters, the external field parameters, and the plasma screening parameters, a control mechanism of the confinement on energies of TEHQdots and the frequency of the radiation emitted by TEHQdots as a result of any excitation is discussed. In this mechanism, the behaviors, similarities, the functionalities of the control parameters, and the influences of plasmas on these quantities are explored.

  18. Investigations of the Lamb shift in heavy one and two electron systems

    International Nuclear Information System (INIS)

    Reuschl, Regina

    2008-01-01

    Experiments on the 1s Lamb-shift in heavy H-like ions and on the intra-shell transitions in heavy He-like systems have been performed. These investigations are of particular interest to verify the validity of quantum electrodynamics (QED) in extremely strong Coulomb fields. In addition, in heavy systems not only QED but also relativistic effects start to play a key role. The experiments have been performed at the gas-jet target of the experimental storage ring (ESR) at GSI. In an experiment with He-like uranium we were able to directly measure the intra-shell transition 2 3 P 2 →2 3 S 1 , in a high-Z system for the very first time. This has been achieved by combining the results from a high-resolution Bragg crystal-spectrometer and a standard planar Germanium detector. A fit of the experimental spectrum with data obtained from a simulation shows, the theoretical predictions describe the transition dynamics very well in this two-electron system. Another experiment has been performed on H-like lead to investigate the 1s Lamb-shift in heavy H-like systems. Here, a high-resolution Laue crystal-spectrometer has been commissioned together with novel high-resolution two dimensional micro-strip Ge-detectors. The combination of both instruments is a very promising tool for future high-precision X-ray experiments. (orig.)

  19. Two-electrons quantum dot in plasmas under the external fields

    Science.gov (United States)

    Bahar, M. K.; Soylu, A.

    2018-02-01

    In this study, for the first time, the combined effects of the external electric field, magnetic field, and confinement frequency on energies of two-electron parabolic quantum dots in Debye and quantum plasmas modeled by more general exponential cosine screened Coulomb (MGECSC) potential are investigated by numerically solving the Schrödinger equation using the asymptotic iteration method. The MGECSC potential includes four different potential forms when considering different sets of the parameters in potential. Since the plasma is an important experimental argument for quantum dots, the influence of plasmas modeled by the MGECSC potential on quantum dots is probed. The confinement frequency of quantum dots and the external fields created significant quantum restrictions on quantum dot. In this study, as well as discussion of the functionalities of the quantum restrictions for experimental applications, the parameters are also compared with each other in terms of influence and behaviour. In this manner, the motivation points of this study are summarized as follows: Which parameter can be alternative to which parameter, in terms of experimental applications? Which parameters exhibit similar behaviour? What is the role of plasmas on the corresponding behaviours? In the light of these research studies, it can be said that obtained results and performed discussions would be important in experimental and theoretical research related to plasma physics and/or quantum dots.

  20. Two-electron spin correlations in precision placed donors in silicon.

    Science.gov (United States)

    Broome, M A; Gorman, S K; House, M G; Hile, S J; Keizer, J G; Keith, D; Hill, C D; Watson, T F; Baker, W J; Hollenberg, L C L; Simmons, M Y

    2018-03-07

    Substitutional donor atoms in silicon are promising qubits for quantum computation with extremely long relaxation and dephasing times demonstrated. One of the critical challenges of scaling these systems is determining inter-donor distances to achieve controllable wavefunction overlap while at the same time performing high fidelity spin readout on each qubit. Here we achieve such a device by means of scanning tunnelling microscopy lithography. We measure anti-correlated spin states between two donor-based spin qubits in silicon separated by 16 ± 1 nm. By utilising an asymmetric system with two phosphorus donors at one qubit site and one on the other (2P-1P), we demonstrate that the exchange interaction can be turned on and off via electrical control of two in-plane phosphorus doped detuning gates. We determine the tunnel coupling between the 2P-1P system to be 200 MHz and provide a roadmap for the observation of two-electron coherent exchange oscillations.

  1. One- and two-electron processes in collisions of heavy ions with H2 and He

    International Nuclear Information System (INIS)

    Richard, P.; Hall, J.; Shinpaugh, J.L.; Sanders, J.M.; Tipping, T.N.; Zouros, T.J.M.; Lee, D.H.; Schmidt-Boecking, H.

    1987-01-01

    In this paper we present a description of the apparatus and results for experiments involving one- and two-electron processes in collisions of heavy ions with H 2 and He. The experiments were performed using one-electron and bare projectiles. In the first section we describe the measurement of pure ionization of one-electron projectiles by H 2 targets and compare with previous results for He targets. We also present the results for one-electron capture by the projectile from H 2 targets. The energy dependence of the cross sections is compared to theoretical predictions for atomic and molecular hydrogen targets. Both experiments were performed by measuring only the final charge state of the projectile. In the second section we describe the measurement of partial cross sections for the same collisions by measuring the target recoil charge state in coincidence with the projectile charge state. By this method we can measure pure single- and double-ionization of the target, pure single-electron transfer and transfer ionization, and pure double-electron transfer. This experiment is presently being performed for bare flourine on He; however, absolute cross sections are not available at the time of this conference. (orig.)

  2. Two-electron germanium centers with a negative correlation energy in lead chalcogenides

    International Nuclear Information System (INIS)

    Terukov, E. I.; Marchenko, A. V.; Zaitseva, A. V.; Seregin, P. P.

    2007-01-01

    It is shown that the charge state of the 73 Ge antisite defect that arises in anionic sublattices of PbS, PbSe, and PbTe after radioactive transformation of 73 As does not depend on the position of the Fermi level, whereas the 73 Ge center in cationic sublattices of PbS and PbSe represents a two-electron donor with the negative correlation energy: the Moessbauer spectrum for the n-type samples corresponds to the neutral state of the donor center (Ge 2+ ), while this spectrum corresponds to the doubly ionized state (Ge 4+ ) of the center in the p-type samples. In partially compensated PbSe samples, a fast electron exchange between the neutral and ionized donor centers is realized. It is shown by the method of Moessbauer spectroscopy for the 119 Sn isotope that the germanium-related energy levels are located higher than the levels formed in the band gap of these semiconductors by the impurity tin atoms

  3. Spin-orbit coupling induced two-electron relaxation in silicon donor pairs

    Science.gov (United States)

    Song, Yang; Das Sarma, S.

    2017-09-01

    We unravel theoretically a key intrinsic relaxation mechanism among the low-lying singlet and triplet donor-pair states in silicon, an important element in the fast-developing field of spintronics and quantum computation. Despite the perceived weak spin-orbit coupling (SOC) in Si, we find that our discovered relaxation mechanism, combined with the electron-phonon and interdonor interactions, drives the transitions in the two-electron states over a large range of donor coupling regimes. The scaling of the relaxation rate with interdonor exchange interaction J goes from J5 to J4 at the low to high temperature limits. Our analytical study draws on the symmetry analysis over combined band, donor envelope, and valley configurations. It uncovers naturally the dependence on the donor-alignment direction and triplet spin orientation, and especially on the dominant SOC source from donor impurities. While a magnetic field is not necessary for this relaxation, unlike in the single-donor spin relaxation, we discuss the crossover behavior with increasing Zeeman energy in order to facilitate comparison with experiments.

  4. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

    In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

  5. Inhibition of lectin-like oxidized low-density lipoprotein receptor-1 reduces cardiac fibroblast proliferation by suppressing GATA Binding Protein 4

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Bin; Liu, Ning-Ning; Liu, Wei-Hua; Zhang, Shuang-Wei; Zhang, Jing-Zhi; Li, Ai-Qun [Department of Cardiology, The Second Affiliated Hospital of Guangzhou Medical University, Guangzhou (China); Guangzhou Institute of Cardiovascular Disease, Guangzhou (China); Liu, Shi-Ming, E-mail: gzliushiming@126.com [Department of Cardiology, The Second Affiliated Hospital of Guangzhou Medical University, Guangzhou (China); Guangzhou Institute of Cardiovascular Disease, Guangzhou (China)

    2016-07-08

    Lectin-like oxidized low-density lipoprotein receptor-1 (LOX-1) and GATA Binding Protein 4 (GATA4) are important for the growth of cardiac fibroblasts (CFs). When deregulated, LOX-1 and GATA4 can cause cardiac remodeling. In the present study, we found novel evidence that GATA4 was required for the LOX-1 regulation of CF proliferation. The inhibition of LOX-1 by RNA interference LOX-1 lentivirus resulted in the loss of PI3K/Akt activation and GATA4 protein expression. The overexpression of LOX-1 by lentivirus rescued CF proliferation, PI3K/Akt activation, and GATA4 protein expression. Moreover, GATA4 overexpression enhanced CF proliferation with LOX-1 inhibition. We also found that the inhibition of PI3K/Akt activation by LY294002, a PI3K inhibitor, reduced cell proliferation and protein level of GATA4. In summary, GATA4 may play an important role in the LOX-1 and PI3K/Akt regulation of CF proliferation. -- Highlights: •GATA4 is regulated by LOX-1 signaling in CFs. •GATA4 is involved in LOX-1 regulating CF proliferation. •GATA4 is regulated by PI3K/Akt signaling in CFs.

  6. Ion- and electron-acoustic solitons in two-electron temperature space plasmas

    International Nuclear Information System (INIS)

    Lakhina, G. S.; Kakad, A. P.; Singh, S. V.; Verheest, F.

    2008-01-01

    Properties of ion- and electron-acoustic solitons are investigated in an unmagnetized multicomponent plasma system consisting of cold and hot electrons and hot ions using the Sagdeev pseudopotential technique. The analysis is based on fluid equations and the Poisson equation. Solitary wave solutions are found when the Mach numbers exceed some critical values. The critical Mach numbers for the ion-acoustic solitons are found to be smaller than those for electron-acoustic solitons for a given set of plasma parameters. The critical Mach numbers of ion-acoustic solitons increase with the increase of hot electron temperature and the decrease of cold electron density. On the other hand, the critical Mach numbers of electron-acoustic solitons increase with the increase of the cold electron density as well as the hot electron temperature. The ion-acoustic solitons have positive potentials for the parameters considered. However, the electron-acoustic solitons have positive or negative potentials depending whether the fractional cold electron density with respect to the ion density is greater or less than a certain critical value. Further, the amplitudes of both the ion- and electron-acoustic solitons increase with the increase of the hot electron temperature. Possible application of this model to electrostatic solitary waves observed on the auroral field lines by the Viking spacecraft is discussed

  7. Observation of the two-electron cusp in atomic collisions. Evidence for strong electron-electron correlation

    International Nuclear Information System (INIS)

    Sarkadi, L.; Orban, A.

    2007-01-01

    Complete text of publication follows. In this report we present experimental data for a process when two electrons with velocity vectors equal to that of the projectile are emitted from collisions. By observing the two electron cusp the study of the threshold phenomenon for two-electron break-up is possible. It is a particularly interesting question whether the outgoing charged projectile can attract the two repulsing electrons so strongly that the two-electron cusp is formed. If it is so, a further question arises: Are the two electrons correlated in the final state as it is predicted by the Wannier theory? The experiments have been done at the 1 MeV VdG accelerator of ATOMKI using our TOF spectrometer. The first measurements clearly showed the formation of the two-electron cusp and signature of the electron correlation in 200 keV He 0 +He collisions. These promising results motivated us to carry out the experiment at 100 keV beam energy where the coincidence count rate is still reasonable but the energy resolution is better. For an acceptable data acquisition time we improved our data acquisition and data processing system for triple coincidence measurements. In Fig. 1a we present our measured relative fourfold differential cross section (FDCS) that shows strong electron correlation. For a comparison, in Fig. 1b we displayed the contour plot for uncorrelated electron pair emission. These latter data were synthesized artificially, generating the energies of the electron pairs from two independent double coincidence experiments. In both figures the distributions are characterized by two ridges. In Fig. 1b the ridges are perpendicular straight lines (E 1 = E 2 .13.6 eV). As a result of the correlation, the ridges in Fig. 1a are distorted in such a way that they have a joint straight-line section following the line E 1 + E 2 = 27.2 eV. This means that the electron pairs in the vicinity of the cusp maximum are emitted with a center of- mass velocity equal to that of

  8. Absolute total and one and two electron transfer cross sections for Ar8+ on Ar as a function of energy

    International Nuclear Information System (INIS)

    Vancura, J.; Kostroun, V.O.

    1992-01-01

    The absolute total and one and two electron transfer cross sections for Ar 8+ on Ar were measured as a function of projectile laboratory energy from 0.090 to 0.550 keV/amu. The effective one electron transfer cross section dominates above 0.32 keV/amu, while below this energy, the effective two electron transfer starts to become appreciable. The total cross section varies by a factor over the energy range explored. The overall error in the cross section measurement is estimated to be ± 15%

  9. One-photon two-electron processes in helium close to the double ionization threshold

    International Nuclear Information System (INIS)

    Bouri, C.

    2007-04-01

    This work presents a study of the 1 P 0 excited states of He that can be reached by absorption of a single photon carrying an energy close to the double ionization threshold (DIT) (79 eV). Above the DIT, these states are the double continuum states; below, they are the double excited states. These two types of states are tightly coupled to the single continuum states with or without excitation of the residual ion He + , owing to their degeneracy in energy. In a one-photon process, these states can only be formed owing to the electronic correlations in the system which must be well described to obtain quantitative good results. Our study is a part of the work which aims at a united description of all these doubly excited, ionized-excited, and double continuum states. We use the Hyperspherical R-Matrix with Semiclassical Outgoing Waves (HRM-SOW) method, initially dedicated to double photoionization studies. We extend it to extract information on the single continuum. This extension allows us to compute cross sections of single photoionization with or without excitation up to n 50 for an excess of 100 meV just above the double ionization threshold. A deep insight into this process is given by a partial waves analysis. The results obtained shed light on the key role of angular and radial correlations. The numerous data we obtain on double and single ionization allow us to establish a continuity relation between these two processes. We show that single ionization with an infinite excitation of the residual ion merges into double photoionization when the excess energy is redistributed between the two electrons. It appears that this relation is valid not only for low but also for high photon energies. Since the HRM-SOW can produce the integrated cross section for double photoionization with high accuracy in the low energy domain, we check the Wannier threshold law. The parameters extracted support strongly this threshold law, and are in good agreement with experimental

  10. A milk and cereal dietary pattern is associated with a reduced likelihood of having a low bone mineral density of the lumbar spine in Korean adolescents.

    Science.gov (United States)

    Shin, Sangah; Hong, Kyungeui; Kang, Seung Wan; Joung, Hyojee

    2013-01-01

    The traditional rice-based Korean diet has been changing toward a Western-style diet. This change has been especially rapid among adolescents. The purpose of this study was to investigate the association between dietary patterns and bone health among Korean adolescents. This cross-sectional study was conducted on 196 adolescents aged 12 to 15 years. Information on the general characteristics of the subjects was obtained through a questionnaire, and dietary intake was assessed with 6-day food records. Bone mineral densities (BMDs) of the lumbar spine and femur were measured by dual-energy x-ray absorptiometry. Dietary patterns were derived from 24 food groups using factor analysis. Four distinct dietary patterns-traditional Korean, fast food, milk and cereal, and snacks-were identified and accounted for 28.4% of the total variance. After adjusting for sex, age, body mass index percentiles, weight loss attempts, pubertal status, and regular exercise, the adolescents in the highest tertile of the "milk and cereal" dietary pattern score had significantly a reduced likelihood of having low BMD compared with those in the lowest tertile of this diet at the lumbar spine (odds ratio, 0.36; 95% confidence interval, 0.14-0.93; P = .0461). The other dietary patterns were not associated with the BMD of Korean adolescents. These results indicate that the intake of milk and cereal is important for the bone health of Korean adolescents, whose diets are composed mainly of grains and vegetables. Copyright © 2013 Elsevier Inc. All rights reserved.

  11. Contributions of a disulfide bond and a reduced cysteine side chain to the intrinsic activity of the high-density lipoprotein receptor SR-BI.

    Science.gov (United States)

    Yu, Miao; Lau, Thomas Y; Carr, Steven A; Krieger, Monty

    2012-12-18

    The high-density lipoprotein (HDL) receptor scavenger receptor class B, type I (SR-BI), binds HDL and mediates selective cholesteryl ester uptake. SR-BI's structure and mechanism are poorly understood. We used mass spectrometry to assign the two disulfide bonds in SR-BI that connect cysteines within the conserved Cys(321)-Pro(322)-Cys(323) (CPC) motif and connect Cys(280) to Cys(334). We used site-specific mutagenesis to evaluate the contributions of the CPC motif and the side chain of extracellular Cys(384) to HDL binding and lipid uptake. The effects of CPC mutations on activity were context-dependent. Full wild-type (WT) activity required Pro(322) and Cys(323) only when Cys(321) was present. Reduced intrinsic activities were observed for CXC and CPX, but not XXC, XPX, or XXX mutants (X ≠ WT residue). Apparently, a free thiol side chain at position 321 that cannot form an intra-CPC disulfide bond with Cys(323) is deleterious, perhaps because of aberrant disulfide bond formation. Pro(322) may stabilize an otherwise strained CPC disulfide bond, thus supporting WT activity, but this disulfide bond is not absolutely required for normal activity. C(384)X (X = S, T, L, Y, G, or A) mutants exhibited altered activities that varied with the side chain's size: larger side chains phenocopied WT SR-BI treated with its thiosemicarbazone inhibitor BLT-1 (enhanced binding, weakened uptake); smaller side chains produced almost inverse effects (increased uptake:binding ratio). C(384)X mutants were BLT-1-resistant, supporting the proposal that Cys(384)'s thiol interacts with BLT-1. We discuss the implications of our findings on the functions of the extracellular loop cysteines in SR-BI and compare our results to those presented by other laboratories.

  12. Coulomb Repulsion Effect in Two-electron Non-adiabatic Tunneling through a One-level redox Molecule

    DEFF Research Database (Denmark)

    Medvedev, Igor M.; Kuznetsov, Alexander M.; Ulstrup, Jens

    2009-01-01

    We investigated Coulomb repulsion effects in nonadiabatic (diabatic) two-electron tunneling through a redox molecule with a single electronic level in a symmetric electrochemical contact under ambient conditions, i.e., room temperature and condensed matter environment. The electrochemical contact...

  13. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  14. Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

    Science.gov (United States)

    Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

    2018-05-01

    Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

  15. Direct measurement of two-electron contributions to the ground state energy of heliumlike high-Z ions

    International Nuclear Information System (INIS)

    Stoehlker, T.; Elliott, S.R.; Marrs, R.E.

    1995-09-01

    We report on a novel technique which exploits Radiative Recombination transitions for a direct experimental determination of the two-electron contributions to the ground state energy in heliumlike high-Z ions. Results are presented of a first experiment which was conducted at an electron beam ion trap for various elements ranging from Z=32 to 83. The comparison with theoretical predictions demonstrates that the achieved precision already provides a sensitive test of second order manybody contributions and approaches the size of the two-electron (screened) Lamb shift. The ptoential of the new technique will be outlined and the capability of the ESR storage ring for future investigations will be emphasized. (orig.)

  16. Two-electron oxidation of cobalt phthalocyanines by thionyl chloride: Implications for lithium/thionyl chloride batteries. Technical report

    Energy Technology Data Exchange (ETDEWEB)

    Bernstein, P.A.; Lever, A.B.

    1989-10-20

    Cyclic voltammetry, DPV and electronic spectroscopy are used to study the reaction between thionyl chloride and cobalt phthalocyanine. SOCl2 reacts with (Co(I)Tn Pc(2-)) and Co(II)Tn Pc(2-) to give two-electron oxidized species. Implications for Li/SOCl2 batteries are discussed. Thionyl chloride also forms a mono SOCl2 adduct with Co(II)TnPc(2-). Driving forces (Delta E values) were calculated for CoTnPc comproportionation and CoTnPc + SOCl2 reactions. Rest potential measurements of a Li/SOCl2 cells show that addition of AlCl3 stabilizes the LiCl product as LiAlCl4. A catalytic two-electron mechanism is indicated for the reduction of thionyl chloride in a Li/SOCl2/(CoTnPc,C) battery.

  17. Momentum distributions for two-electron systems: electron correlation and the Coulomb hole

    International Nuclear Information System (INIS)

    Banyard, K.E.; Reed, C.E.

    1978-01-01

    By evaluating the distribution function f(p 12 ), where p 12 ) in momentum space can be investigated. difference[p 1 - p 2 ] the concept of a Coulomb hole Δf(p 12 ) in momentum space can be investigated. Results are presented for the isoelectronic systems H - , He and Li + . The electron correlation within each CI wavefunction was analysed into its radial and angular components so that the structure and composition of Δf(p 12 ) could be assessed. The two-particle momentum radial density distribution and several two-particle expectation quantities are also examined. The present findings indicate, that in momentum space, the radial components of correlation produce effects characteristic of total correlation in position space whereas, by contrast, angular correlation creates an opposite effect. Thus the shape and formation of Δf(p 12 ) proves to be considerably more complex than that found for its counterpart in position space. The results also reveal a noticeable change in the relative importance of the components of correlation as the momentum increases. (author)

  18. Performance Limits of Photoelectrochemical CO2 Reduction Based on Known Electrocatalysts and the Case for Two-Electron Reduction Products

    DEFF Research Database (Denmark)

    Vesborg, Peter Christian Kjærgaard; Seger, Brian

    2016-01-01

    Solar-drivenreduction of CO2 to solar fuels as an alternative to H2 via water splitting is an intriguing proposition. We modelthe solar-to-fuel (STF) efficiencies using realistic parameters basedon recently reported CO2 reduction catalysts with a highperformance tandem photoabsorber structure. CO...... due to excessiveoverpotentials and poor selectivity. This work considers breakingup the multielectron reduction pathway into individually optimized,separate two-electron steps as a way forward....

  19. Asymptotically exact expression for the energies of the 3Se Rydberg series in a two-electron system

    International Nuclear Information System (INIS)

    Ivanov, I.A.; Bromley, M.W.J.; Mitroy, J.

    2002-01-01

    The 1sns 3 S e Rydberg series in a two-electron system with the charge of the nucleus, Z≅1, is treated by means of the quantum-defect theory. Comparison with configuration interaction calculations suggests that the quantum-defect expression for the energy levels becomes asymptotically exact as Z→1. This provides an analytic description of the disappearance of the 1sns 3 S e bound states when Z approaches the critical value of 1

  20. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

    Science.gov (United States)

    Hoy, Erik P; Mazziotti, David A

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  1. Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2015-08-14

    Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

  2. Photo double ionization of He: C3-like wave function for the two electron continuum

    Energy Technology Data Exchange (ETDEWEB)

    Otranto, S.; Garibotti, C.R. [Conicet and Centro Atomico Bariloche (Argentina); Otranto, S. [Universidad Nacional del Sur, Dept. de Fisica, Bahia Blanca (Argentina)

    2002-12-01

    We evaluate the triply differential cross-section (TDCS) for photo double ionization (PDI) of helium. A first approximation to the final state can be obtained by neglecting the e-e interaction and the non-orthogonal kinetic energy. This leads to the C2 model which proposes as solution a product of 2 independent Coulomb wave plane waves. A better approximation is the C3 model where the C3 wave describes the e-e motion as independent of the presence of the nucleus and represents it by a Coulomb continuum wave. The C3 wave function mainly consists in the product of 3 Coulomb waves, each one representing the interaction between a pair of particles. We use a C3 final continuum wave function with an inter-electronic effective coordinate to express the nuclear screening. Comparison with the standard C3 model shows that the TDCS is enhanced in the threshold region by effect of the reduced inter-electronic repulsion introduced by the present model. A more accurate description of the intermediate energy region is also obtained. Comparison with recent experimental data shows a good overall agreement of the angular distributions. The theoretical PDI total cross-section shows a relevant improvement in the intermediate energy region relative to the C3 model, which converges to data for photon energies larger than 1 keV.

  3. Photo double ionization of He: C3-like wave function for the two electron continuum

    International Nuclear Information System (INIS)

    Otranto, S.; Garibotti, C.R.; Otranto, S.

    2002-01-01

    We evaluate the triply differential cross-section (TDCS) for photo double ionization (PDI) of helium. A first approximation to the final state can be obtained by neglecting the e-e interaction and the non-orthogonal kinetic energy. This leads to the C2 model which proposes as solution a product of 2 independent Coulomb wave plane waves. A better approximation is the C3 model where the C3 wave describes the e-e motion as independent of the presence of the nucleus and represents it by a Coulomb continuum wave. The C3 wave function mainly consists in the product of 3 Coulomb waves, each one representing the interaction between a pair of particles. We use a C3 final continuum wave function with an inter-electronic effective coordinate to express the nuclear screening. Comparison with the standard C3 model shows that the TDCS is enhanced in the threshold region by effect of the reduced inter-electronic repulsion introduced by the present model. A more accurate description of the intermediate energy region is also obtained. Comparison with recent experimental data shows a good overall agreement of the angular distributions. The theoretical PDI total cross-section shows a relevant improvement in the intermediate energy region relative to the C3 model, which converges to data for photon energies larger than 1 keV

  4. Electron-atom spin asymmetry and two-electron photodetachment - Addenda to the Coulomb-dipole threshold law

    Science.gov (United States)

    Temkin, A.

    1984-01-01

    Temkin (1982) has derived the ionization threshold law based on a Coulomb-dipole theory of the ionization process. The present investigation is concerned with a reexamination of several aspects of the Coulomb-dipole threshold law. Attention is given to the energy scale of the logarithmic denominator, the spin-asymmetry parameter, and an estimate of alpha and the energy range of validity of the threshold law, taking into account the result of the two-electron photodetachment experiment conducted by Donahue et al. (1984).

  5. Excitation and charge transfer in He/sup +/ + H collisions. A molecular approach including two-electron translation factors

    Energy Technology Data Exchange (ETDEWEB)

    Errea, L.F.; Mendez, L.; Riera, A.

    1983-06-01

    In a previous paper we have pointed out that the common-translation-factor (CTF) method is the only one which, at present, and within the framework of the molecular model of atomic collisions, can be shown to be both convergent and computationally fast, even for many-electron systems. In this Communication we check that this second statement is correct, presenting, for the first time, a molecular calculation involving two-electron translation factors, for He/sup +/ + H collisions. A careful study of the sensitivity of the calculated cross sections to the choice of the CTF is performed, and conclusions on that sensitivity are drawn, for several types of processes.

  6. Excitation and charge transfer in He+ + H collisions. A molecular approach including two-electron translation factors

    International Nuclear Information System (INIS)

    Errea, L.F.; Mendez, L.; Riera, A.

    1983-01-01

    In a previous paper we have pointed out that the common-translation-factor (CTF) method is the only one which, at present, and within the framework of the molecular model of atomic collisions, can be shown to be both convergent and computationally fast, even for many-electron systems. In this Communication we check that this second statement is correct, presenting, for the first time, a molecular calculation involving two-electron translation factors, for He + + H collisions. A careful study of the sensitivity of the calculated cross sections to the choice of the CTF is performed, and conclusions on that sensitivity are drawn, for several types of processes

  7. High-intensity intermittent "5-10-15" running reduces body fat, and increases lean body mass, bone mineral density, and performance in untrained subjects

    DEFF Research Database (Denmark)

    Ravnholt, Tanja Højegaard; Tybirk, Jonas; Jørgensen, Niklas Rye

    2018-01-01

    , and 5 s low-, moderate-, and high-speed running, respectively. Body fat mass was 4.3% lower (P bone mineral density was 1.1 and 0.9% higher (P bone turnover markers osteocalcin......The present study examined the effect of intense intermittent running with 5 s sprints on body composition, fitness level, and performance in untrained subjects aged 36-53 years. For 7 weeks, the subjects carried out 3 days a week 5-10-15 training consisting of 3-9 blocks of 4 repetitions of 15, 10...

  8. Demonstration of two-electron (shake-up) photoionization and population inversions in the visible and VUV

    International Nuclear Information System (INIS)

    Silfvast, W.T.; Wood, O.R. II; Al-Salameh, D.Y.

    1986-01-01

    The two-electron (shake-up) photoionization process has been shown to be an effective mechanism for producing large population inversions in He/sup +/ with gain at 164 nm and in Ar/sup +/ with gain at 428 and 477 nm and for observing the first autoionizing states in Cd/sup +/. Such a mechanism was recently proposed as an excitation mechanism for a VUV laser in lithium. In each species the rapid excitation and detection using broadband emission from a 30-mJ 100-ps duration laser-produced plasma and a detection system with subnanosecond time resolution were essential in observing these effects. In He, gains of up to 0.8 cm/sup -1/ for durations of 2-4 ns at 164.0 nm on the He-like (n = 3-2) transition in He/sup +/ were measured by comparing the plasma emission from a well-defined volume with and without the presence of a mirror of known reflectivity. The n = 3 upper laser level is pumped not only directly via two-electron photoionization from the neutral ground state but also indirectly (in times of the order of 1-2 ns) via electron collisions from photoionization-pumped higher-lying levels. The decay rate of the photoionization-pumped radiation-trapped lower laser level is increased by a unique process involving absorption of radiation via photoionization of ground state neutral helium atoms

  9. Measurements of threshold behavior for one- and two-electron photodetachment from the H/sup -/ ion

    Energy Technology Data Exchange (ETDEWEB)

    Frost, C.A.

    1981-09-01

    One and two-electron photodetachment from the H/sup -/ ion by a single photon has been studied using a crossed beam apparatus. A Q-switched laser beam was directed across the 800 MeV H/sup -/ beam at LAMPF (..beta..=0.842) resulting in Doppler-shifted photon energies in the H/sup -/ barycentric frame, which were tunable from 0.4 eV to 15.5 eV by changing the intersection angle. The particles (e/sup -/, H/sup 0/, H/sup +/) resulting from photodetachment reactions were magnetically deflected into scintillation detectors allowing the total and partial cross sections for 1e/sup -/ and 2e/sup -/ processes to be separately measured. The 2e/sup -/ signal (H/sup +/) was produced by two different mechanisms, the true signal ..gamma.. + H/sup -/ ..-->.. H/sup +/ + 2e/sup -/ and the background process ..gamma.. + H/sup -/ ..-->.. H/sup 0/(n), followed by motional electric field ionization of excited H/sup 0/. Two-electron photodetachment which had been predicted theoretically was observed for the first time, and the relative cross section was measured from threshold to 15.5 eV.

  10. Population densities and tree diameter effects associated with verbenone treatments to reduce mountain pine beetle-caused mortality of lodgepole pine.

    Science.gov (United States)

    Progar, R A; Blackford, D C; Cluck, D R; Costello, S; Dunning, L B; Eager, T; Jorgensen, C L; Munson, A S; Steed, B; Rinella, M J

    2013-02-01

    Mountain pine beetle, Dendroctonus ponderosae Hopkins (Coleoptera: Curculionidae: Scolytinae), is among the primary causes of mature lodgepole pine, Pinus contorta variety latifolia mortality. Verbenone is the only antiaggregant semiochemical commercially available for reducing mountain pine beetle infestation of lodgepole pine. The success of verbenone treatments has varied greatly in previous studies because of differences in study duration, beetle population size, tree size, or other factors. To determine the ability of verbenone to protect lodgepole pine over long-term mountain pine beetle outbreaks, we applied verbenone treatments annually for 3 to 7 yr at five western United States sites. At one site, an outbreak did not develop; at two sites, verbenone reduced lodgepole pine mortality in medium and large diameter at breast height trees, and at the remaining two sites verbenone was ineffective at reducing beetle infestation. Verbenone reduced mountain pine beetle infestation of lodgepole pine trees in treated areas when populations built gradually or when outbreaks in surrounding untreated forests were of moderate severity. Verbenone did not protect trees when mountain pine beetle populations rapidly increase.

  11. Increased restrictive feeding practices are associated with reduced energy density in 4-6-year-old, multi-ethnic children at ad libitum laboratory test-meals.

    Science.gov (United States)

    Sud, Shama; Tamayo, Nina Carmela; Faith, Myles S; Keller, Kathleen L

    2010-10-01

    Increased reports of restrictive feeding have shown positive relationships to child obesity, however, the mechanism between the two has not been elucidated. This study examined the relationship between reported use of restrictive feeding practices and 4-6-year-old children's self-selected energy density (ED) and total energy intake from an ad libitum, laboratory dinner including macaroni and cheese, string beans, grapes, baby carrots, cheese sticks, pudding, milks, and a variety of sweetened beverages. A second objective explored the relationship between ED and child body mass index (BMI) z-score. Seventy (n=70) healthy children from primarily non-Caucasian and lower socioeconomic status families participated. Mothers completed the Child Feeding Questionnaire (CFQ) to assess restrictive feeding practices. Energy density (kcal/g) values for both foods and drinks (ED(food+drink)) and ED for foods only (ED(foods)) were calculated by dividing the average number of calories consumed by the average weight eaten across 4 meals. Higher maternal restriction was associated with lower ED(food+drink). In overweight and obese children only, higher maternal restriction was associated with lower ED(food). There was a non-significant trend for both ED measures to be negatively associated with child BMI z-score. Overall, restrictive feeding practices were not associated with child BMI z-score. However, when analyzing separate aspects of restriction, parents reported higher use of restricting access to palatable foods but lower use of using palatable foods as rewards with heavier children. Previous reports of positive associations between child obesity and restrictive feeding practices may not apply in predominantly non-Caucasian, lower socioeconomic status cohorts of children.

  12. All-solid-state asymmetric supercapacitors based on Fe-doped mesoporous Co3O4 and three-dimensional reduced graphene oxide electrodes with high energy and power densities.

    Science.gov (United States)

    Zhang, Cheng; Wei, Jun; Chen, Leiyi; Tang, Shaolong; Deng, Mingsen; Du, Youwei

    2017-10-19

    An asymmetric supercapacitor offers opportunities to effectively utilize the full potential of the different potential windows of the two electrodes for a higher operating voltage, resulting in an enhanced specific capacitance and significantly improved energy without sacrificing the power delivery and cycle life. To achieve high energy and power densities, we have synthesized an all-solid-state asymmetric supercapacitor with a wider voltage range using Fe-doped Co 3 O 4 and three-dimensional reduced graphene oxide (3DrGO) as the positive and negative electrodes, respectively. In contrast to undoped Co 3 O 4 , the increased density of states and modified charge spatial separation endow the Fe-doped Co 3 O 4 electrode with greatly improved electrochemical capacitive performance, including high specific capacitance (1997 F g -1 and 1757 F g -1 at current densities of 1 and 20 A g -1 , respectively), excellent rate capability, and superior cycling stability. Remarkably, the optimized all-solid-state asymmetric supercapacitor can be cycled reversibly in a wide range of 0-1.8 V, thus delivering a high energy density (270.3 W h kg -1 ), high power density (9.0 kW kg -1 at 224.2 W h kg -1 ), and excellent cycling stability (91.8% capacitance retention after 10 000 charge-discharge cycles at a constant current density of 10 A g -1 ). The superior capacitive performance suggests that such an all-solid-state asymmetric supercapacitor shows great potential for developing energy storage systems with high levels of energy and power delivery.

  13. Calcium and vitamin D fortified milk reduces bone turnover and improves bone density in postmenopausal women over 1 year.

    Science.gov (United States)

    Kruger, Marlena C; Chan, Yoke Mun; Lau, Lee Ting; Lau, Chin Chin; Chin, Yit Siew; Kuhn-Sherlock, Barbara; Todd, Joanne M; Schollum, Linda M

    2017-10-03

    In Malaysia, hip fracture incidence is higher in Chinese women than other ethnic groups. This study compared the effects of a high-calcium vitamin D fortified milk with added FOS-inulin versus regular milk over 1 year on aspects of bone health in Chinese postmenopausal women in Malaysia. One-hundred and twenty-one women (mean age 59 (± 4) years) were randomized into two groups: control (n = 60; regular milk, 428 mg calcium per day) or intervention (n = 61; fortified milk at 1200 mg calcium, 96 mg magnesium, 2.4 mg zinc, 15 μg vitamin D and 4 g FOS-inulin per day). At baseline, weeks 12, 24, 36 and 52, parathyroid hormone (PTH), C-Telopeptide of Type I Collagen (CTx-1), Procollagen I Intact N-Terminal propeptide (PINP) and vitamin D levels were assessed. Bone density (BMD) was measured at baseline and week 52 using a GE Lunar iDXA. Body mass index, lumbar spine and femoral neck BMD did not differ between groups at baseline. Over 52 weeks, mean plasma 25 (OH) D 3 levels increased to 74.8 nmol/L (intervention group) or remained at 63.1 nmol/L (control group) (p milk, the fortified milk suppressed bone turnover markers and tended to increase femoral neck BMD.

  14. Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms

    Energy Technology Data Exchange (ETDEWEB)

    Shan, Hongzhan; Austin, Brian M.; De Jong, Wibe A.; Oliker, Leonid; Wright, Nicholas J.; Apra, Edoardo

    2014-10-01

    Attaining performance in the evaluation of two-electron repulsion integrals and constructing the Fock matrix is of considerable importance to the computational chemistry community. Due to its numerical complexity improving the performance behavior across a variety of leading supercomputing platforms is an increasing challenge due to the significant diversity in high-performance computing architectures. In this paper, we present our successful tuning methodology for these important numerical methods on the Cray XE6, the Cray XC30, the IBM BG/Q, as well as the Intel Xeon Phi. Our optimization schemes leverage key architectural features including vectorization and simultaneous multithreading, and results in speedups of up to 2.5x compared with the original implementation.

  15. Two-electron excitation in slow ion-atom collisions: Excitation mechanisms and interferences among autoionizing states

    International Nuclear Information System (INIS)

    Kimura, M.; Rice Univ., Houston, TX

    1990-01-01

    The two-electron capture or excitation process resulting from collisions of H + and O 6+ ions with He atoms in the energy range from 0.5 keV/amu to 5 keV/amu is studied within a molecular representation. The collision dynamics for formation of doubly excited O 4+ ions and He** atoms and their (n ell, n'ell ') populations are analyzed in conjunction with electron correlations. Autoionizing states thus formed decay through the Auger process. An experimental study of an ejected electron energy spectrum shows ample structures in addition to two characteristic peaks that are identified by atomic and molecular autoionizations. These structures are attributable to various interferences among electronic states and trajectories. We examine the dominant sources of the interferences. 12 refs., 5 figs

  16. Entanglement dynamics of two electron-spin qubits in a strongly detuned and dissipative quantum-dot-cavity system

    International Nuclear Information System (INIS)

    Xiang Shaohua; Deng Xiaopeng; Song Kehui; Wen Wei; Shi Zhengang

    2011-01-01

    We investigate the entanglement dynamics of two electron-spin qubits in the quantum-dot (QD)-microcavity system in the large-detuning limit and subjected to two different noise sources: electron-spin dephasing and relaxation. We show that when one of the two dots is prepared initially in the excited state, the created entanglement exhibits oscillatory behavior at the beginning of evolution and then completely disappears over time. For two QDs that are initially in either the Einstein-Podolsky-Rosen-Bell states or the Werner states, their entanglement evolution exhibits the same behavior in the presence of pure dephasing, but is completely different under the relaxation process. We also show that the interdot interaction induced by a single-mode cavity field does not contribute to the dynamics of entanglement for these Bell states and Werner states.

  17. Reflection-time-of-flight spectrometer for two-electron (e,2e) coincidence spectroscopy on surfaces

    International Nuclear Information System (INIS)

    Kirschner, J.; Kerherve, G.; Winkler, C.

    2008-01-01

    In this article, a novel time-of-flight spectrometer for two-electron-emission (e,2e/γ,2e) correlation spectroscopy from surfaces at low electron energies is presented. The spectrometer consists of electron optics that collect emitted electrons over a solid angle of approximately 1 sr and focus them onto a multichannel plate using a reflection technique. The flight time of an electron with kinetic energy of E kin ≅25 eV is around 100 ns. The corresponding time- and energy resolution are typically ≅1 ns and ≅0.65 eV, respectively. The first (e,2e) data obtained with the present setup from a LiF film are presented

  18. Effect of Temperature and Pressure on Correlation Energy in a Triplet State of a Two Electron Spherical Quantum Dot

    Directory of Open Access Journals (Sweden)

    A. Rejo Jeice

    2013-09-01

    Full Text Available The combined effect of hydrostatic pressure and temperature on correlation energy in a triplet state of two electron spherical quantum dot with square well potential is computed. The result is presented taking GaAs dot as an example. Our result shows the correlation energies are inegative in the triplet state contrast to the singlet state ii it increases with increase in pressure  iiifurther decreases due to the application  of temperature iv it approaches zero as dot size approaches infinity and v it contribute 10% decrement in total confined energy to the narrow dots. All the calculations have been carried out with finite models and the results are compared with existing literature.

  19. High doses of vitamin C plus E reduce strength training-induced improvements in areal bone mineral density in elderly men.

    Science.gov (United States)

    Stunes, Astrid Kamilla; Syversen, Unni; Berntsen, Sveinung; Paulsen, Gøran; Stea, Tonje H; Hetlelid, Ken J; Lohne-Seiler, Hilde; Mosti, Mats Peder; Bjørnsen, Thomas; Raastad, Truls; Haugeberg, Glenn

    2017-06-01

    Resistance training is beneficial for maintaining bone mass. We aimed to investigate the skeletal effects of high doses of antioxidants [vitamin C + E (α-tocopherol)] supplementation during 12-week supervised strength training in healthy, elderly men METHODS: Design: double-blinded randomized placebo-controlled study. Participants followed a supervised, undulating periodic exercise program with weekly adjusted load: 3 sessions/week and 3-15 repetitions maximum (RM) sets/exercise. The control group (CG, n = 17, 67 ± 5 years) received placebo and the antioxidant group (AO, n = 16, 70 ± 7 years) 1000 mg vitamin C + 235 mg vitamin E, daily. Areal bone mineral density (aBMD) at whole body, lumbar spine (L1-L4), total hip, and femoral neck were measured by dual energy X-ray absorptiometry and muscle strength by 1RM. Serum analyses of bone-related factors and adipokines were performed. In the CG, total hip aBMD increased by 1.0% (CI: 0.3-1.7) versus pretest and lumbar spine aBMD increased by 0.9% (CI: -0.2 to 2.0) compared to the AO. In the CG, there was an increase in serum concentrations of insulin-like growth factor 1 [+27.3% (CI: -0.3 to 54.9)] and leptin [+31.2% (CI: 9.8-52.6)) versus pretest, and a decrease in sclerostin [-9.9% (CI: 4.4-15.3)] versus pretest and versus AO. Serum bone formation markers P1NP and osteocalcin increased in both groups, while the bone resorption marker CTX-1 remained unchanged. High doses of antioxidant supplementations may constrain the favorable skeletal benefits of 12 weeks of resistance exercise in healthy elderly men.

  20. Increasing the number of unloading/reambulation cycles does not adversely impact body composition and lumbar bone mineral density but reduces tissue sensitivity

    Science.gov (United States)

    Gupta, Shikha; Manske, Sarah L.; Judex, Stefan

    2013-11-01

    A single exposure to hindlimb unloading leads to changes in body mass, body composition and bone, but the consequences of multiple exposures are not yet understood. Within a 18 week period, adult C57BL/6 male mice were exposed to 1 (1x-HLU), 2 (2x-HLU) or 3 (3x-HLU) cycles of 2 weeks of hindlimb unloading (HLU) followed by 4 weeks of reambulation (RA), or served as ambulatory age-matched controls. In vivo μCT longitudinally tracked changes in abdominal adipose and lean tissues, lumbar vertebral apparent volumetric bone mineral density (vBMD) and upper hindlimb muscle cross-sectional area before and after the final HLU and RA cycle. During the final HLU cycle, significant decreases in total adipose tissue and vertebral vBMD in the three experimental groups occurred such that there were no significant between-group differences at the beginning of the final RA cycle. However, the magnitude of the HLU induced losses diminished in mice undergoing their 2nd or 3rd HLU cycle. Irrespective of the number of HLU/RA cycles, total adipose tissue and vertebral vBMD recovered and were no different from age-matched controls after the final RA period. In contrast, upper hindlimb muscle cross-sectional area was significantly lower than controls in all unloaded groups after the final RA period. These results suggest that tissues in the abdominal region are more resilient to multiple bouts of unloading and more amenable to recovery during reambulation than the peripheral musculoskeletal system.

  1. Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

    Science.gov (United States)

    Giesbertz, Klaas J H; van Leeuwen, Robert

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r12) depending on the interelectronic distance r12. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  2. Road density

    Data.gov (United States)

    U.S. Environmental Protection Agency — Road density is generally highly correlated with amount of developed land cover. High road densities usually indicate high levels of ecological disturbance. More...

  3. Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction.

    Science.gov (United States)

    Seino, Junji; Nakai, Hiromi

    2012-10-14

    The local unitary transformation (LUT) scheme at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level [J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012)], which is based on the locality of relativistic effects, has been extended to a four-component Dirac-Coulomb Hamiltonian. In the previous study, the LUT scheme was applied only to a one-particle IODKH Hamiltonian with non-relativistic two-electron Coulomb interaction, termed IODKH/C. The current study extends the LUT scheme to a two-particle IODKH Hamiltonian as well as one-particle one, termed IODKH/IODKH, which has been a real bottleneck in numerical calculation. The LUT scheme with the IODKH/IODKH Hamiltonian was numerically assessed in the diatomic molecules HX and X(2) and hydrogen halide molecules, (HX)(n) (X = F, Cl, Br, and I). The total Hartree-Fock energies calculated by the LUT method agree well with conventional IODKH/IODKH results. The computational cost of the LUT method is reduced drastically compared with that of the conventional method. In addition, the LUT method achieves linear-scaling with respect to the system size and a small prefactor.

  4. Improved process control, lowered costs and reduced risks through the use of non-destructive mobility and sheet carrier density measurements on GaAs and GaN wafers

    Science.gov (United States)

    Nguyen, D.; Hogan, K.; Blew, A.; Cordes, M.

    2004-12-01

    Improved process control, lowered costs and reduced risks can be realized through the use of non-destructive mobility and sheet charge density measurements during the fabrication of GaAs and GaN wafers. The results from this microwave-based technique are shown to agree with destructive van der Pauw Hall testing results to within ±5%. In addition, it has the ability to map wafer uniformity and provide separated 2DEG data for thick cap or multi-layered structures. As a result, this technique provides an efficient and cost-effective alternative to current process control metrology methods, while providing the user with important process control data.

  5. Point-of-Care Phalangeal Bone Mineral Density Measurement Can Reduce the Need of Dual-Energy X-Ray Absorptiometry Scanning in Danish Women at Risk of Fracture

    DEFF Research Database (Denmark)

    Holmberg, Teresa; Bech, Mickael; Gram, Jeppe

    2016-01-01

    Identifying persons with a high risk of osteoporotic fractures remains a challenge. DXA uptake in women with elevated risk of osteoporosis seems to be depending on distance to scanning facilities. This study aimed to investigate the ability of a small portable scanner in identifying women...... with reduced bone mineral density (BMD), and to define triage thresholds for pre-selection. Total hip and lumbar spine BMD was measured by dual-energy X-ray absorptiometry and phalangeal BMD by radiographic absorptiometry in 121 Danish women with intermediate or high 10-year fracture probability (aged 61...... and only 6 % of women in the low-risk group would be false negatives....

  6. Obesity reduces bone density associated with activation of PPARγ and suppression of Wnt/β-catenin in rapidly growing male rats.

    Directory of Open Access Journals (Sweden)

    Jin-Ran Chen

    Full Text Available BACKGROUND: It is well established that excessive consumption of a high fat diet (HFD results in obesity; however, the consequences of obesity on postnatal skeletal development have not been well studied. METHODOLOGY AND PRINCIPAL FINDINGS: Total enteral nutrition (TEN was used to feed postnatal day 27 male rats intragastrically with a high 45% fat diet (HFD for four weeks to induce obesity. Fat mass was increased compared to rats fed TEN diets containing 25% fat (medium fat diet, MFD or a chow diet (low fat diet, LFD fed ad libitum with matched body weight gains. Serum leptin and total non-esterified fatty acids (NEFA were elevated in HFD rats, which also had reduced bone mass compared to LFD-fed animals. This was accompanied by decreases in bone formation, but increases in the bone resorption. Bone marrow adiposity and expression of adipogenic genes, PPARγ and aP2 were increased, whereas osteoblastogenic markers osteocalcin and Runx2 were decreased, in bone in HFD rats compared to LFD controls. The diversion of stromal cell differentiation in response to HFD stemmed from down-regulation of the key canonical Wnt signaling molecule β-catenin protein and reciprocal up-regulation of nuclear PPARγ expression in bone. In a set of in vitro studies using pluripotent ST2 bone marrow mesenchymal stromal cells treated with serum from rats on the different diets or using the free fatty acid composition of NEFA quantified in rat serum from HFD-fed animals by GC-MS, we were able to recapitulate our in vivo findings. CONCLUSIONS/SIGNIFICANCE: These observations strongly suggest that increased NEFA in serum from rats made obese by HFD-feeding impaired bone formation due to stimulation of bone marrow adipogenesis. These effects of obesity on bone in early life may result in impaired attainment of peak bone mass and therefore increase the prevalence of osteoporosis later on in life.

  7. Magnetic field manipulation of spin current in a single-molecule magnet tunnel junction with two-electron Coulomb interaction

    Science.gov (United States)

    Zhang, Chao; Yao, Hui; Nie, Yi-Hang; Liang, Jiu-Qing; Niu, Peng-Bin

    2018-04-01

    In this work, we study the generation of spin-current in a single-molecule magnet (SMM) tunnel junction with Coulomb interaction of transport electrons and external magnetic field. In the absence of field the spin-up and -down currents are symmetric with respect to the initial polarizations of molecule. The existence of magnetic field breaks the time-reversal symmetry, which leads to unsymmetrical spin currents of parallel and antiparallel polarizations. Both the amplitude and polarization direction of spin current can be controlled by the applied magnetic field. Particularly when the magnetic field increases to a certain value the spin-current with antiparallel polarization is reversed along with the magnetization reversal of the SMM. The two-electron occupation indeed enhances the transport current compared with the single-electron process. However the increase of Coulomb interaction results in the suppression of spin-current amplitude at the electron-hole symmetry point. We propose a scheme to compensate the suppression with the magnetic field.

  8. On the enhancement of the back-to-back two-electron-one photon ionization in molecules

    Science.gov (United States)

    Amusia, Miron; Drukarev, Eugene

    2014-05-01

    Recently, the long ago predicted quasi-free mechanism of two-electron photoionization was detected already at relatively low energy photoionization in He. It was observed that some pairs of electrons are leaving the target atom back-to-back, i.e. in opposite direction with almost the same energy. They have opposite spin directions. The cross-section of this process depends upon the probability for a pair of electrons to be close to each other before meeting the incoming photon. Such probability is greatly enhanced in molecules with covalent bonding, like H2. In this and similar molecules the electrons spend an essential part of time being between nuclei and thus screening them from each other. We demonstrate that indeed the back-to-back contribution is much bigger in H2 than in He. We analyze qualitatively some other situations that lead to relative growth of back-to-back contribution. Atoms with electrons with bigger principal quantum numbers have bigger back-to-back contributions. An external pressure applied to molecules forces electrons to be closer to each other. As a result for them the back-to-back contribution can be controllable enhanced.

  9. Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

    International Nuclear Information System (INIS)

    Meer, R. van; Gritsenko, O. V.; Baerends, E. J.

    2014-01-01

    Time dependent density matrix functional theory in its adiabatic linear response formulation delivers exact excitation energies ω α and oscillator strengths f α for two-electron systems if extended to the so-called phase including natural orbital (PINO) theory. The Löwdin-Shull expression for the energy of two-electron systems in terms of the natural orbitals and their phases affords in this case an exact phase-including natural orbital functional (PILS), which is non-primitive (contains other than just J and K integrals). In this paper, the extension of the PILS functional to N-electron systems is investigated. With the example of an elementary primitive NO functional (BBC1) it is shown that current density matrix functional theory ground state functionals, which were designed to produce decent approximations to the total energy, fail to deliver a qualitatively correct structure of the (inverse) response function, due to essential deficiencies in the reconstruction of the two-body reduced density matrix (2RDM). We now deduce essential features of an N-electron functional from a wavefunction Ansatz: The extension of the two-electron Löwdin-Shull wavefunction to the N-electron case informs about the phase information. In this paper, applications of this extended Löwdin-Shull (ELS) functional are considered for the simplest case, ELS(1): one (dissociating) two-electron bond in the field of occupied (including core) orbitals. ELS(1) produces high quality ω α (R) curves along the bond dissociation coordinate R for the molecules LiH, Li 2 , and BH with the two outer valence electrons correlated. All of these results indicate that response properties are much more sensitive to deficiencies in the reconstruction of the 2RDM than the ground state energy, since derivatives of the functional with respect to both the NOs and the occupation numbers need to be accurate

  10. Lung density

    DEFF Research Database (Denmark)

    Garnett, E S; Webber, C E; Coates, G

    1977-01-01

    The density of a defined volume of the human lung can be measured in vivo by a new noninvasive technique. A beam of gamma-rays is directed at the lung and, by measuring the scattered gamma-rays, lung density is calculated. The density in the lower lobe of the right lung in normal man during quiet...... breathing in the sitting position ranged from 0.25 to 0.37 g.cm-3. Subnormal values were found in patients with emphsema. In patients with pulmonary congestion and edema, lung density values ranged from 0.33 to 0.93 g.cm-3. The lung density measurement correlated well with the findings in chest radiographs...... but the lung density values were more sensitive indices. This was particularly evident in serial observations of individual patients....

  11. Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

    DEFF Research Database (Denmark)

    Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard

    2011-01-01

    Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled......-cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP......) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational...

  12. Electron-electron interaction in strong electromagnetic fields The two-electron contribution to the ground-state energy in He-like uranium

    CERN Document Server

    Gumberidze, A; Barnás, D; Beckert, Karl; Beller, Peter; Beyer, H F; Bosch, F; Cai, X; Stöhlker, T; Hagmann, S; Kozhuharov, C; Liesen, D; Nolden, F; Ma, X; Mokler, P H; Orsic-Muthig, A; Steck, Markus; Sierpowski, D; Tashenov, S; Warczak, A; Zou, Y

    2004-01-01

    Radiative recombination transitions into the ground state of cooled bare and hydrogen-like uranium ions were measured at the storage ring ESR. By comparing the corresponding x-ray centroid energies, this technique allows for a direct measurement of the electron-electron contribution to the ionization potential in the heaviest He-like ions. For the two-electron contribution to the ionization potential of He-like uranium we obtain a value of 2248 ± 9 eV. This represents the most accurate determination of two-electron effects in the domain of high-Z He-like ions and the accuracy reaches already the size of the specific two-electron radiative QED corrections.

  13. Hydrothermal growth of hierarchical Ni3S2 and Co3S4 on a reduced graphene oxide hydrogel@Ni foam: a high-energy-density aqueous asymmetric supercapacitor.

    Science.gov (United States)

    Ghosh, Debasis; Das, Chapal Kumar

    2015-01-21

    Ni foam@reduced graphene oxide (rGO) hydrogel-Ni3S2 and Ni foam@rGO hydrogel-Co3S4 composites have been successfully synthesized with the aid of a two-step hydrothermal protocol, where the rGO hydrogel is sandwiched between the metal sulfide and Ni foam substrate. Sonochemical deposition of exfoliated rGO on Ni foam with subsequent hydrothermal treatment results in the formation of a rGO-hydrogel-coated Ni foam. Then second-time hydrothermal treatment of the dried Ni@rGO substrate with corresponding metal nitrate and sodium sulfide results in individual uniform growth of porous Ni3S2 nanorods and a Co3S4 self-assembled nanosheet on a Ni@rGO substrate. Both Ni@rGO-Ni3S2 and Ni@rGO-Co3S4 have been electrochemically characterized in a 6 M KOH electrolyte, exhibiting high specific capacitance values of 987.8 and 1369 F/g, respectively, at 1.5 A/g accompanied by the respective outstanding cycle stability of 97.9% and 96.6% at 12 A/g over 3000 charge-discharge cycles. An advanced aqueous asymmetric (AAS) supercapacitor has been fabricated by exploiting the as-prepared Ni@rGO-Co3S4 as a positive electrode and Ni@rGO-Ni3S2 as a negative electrode. The as-fabricated AAS has shown promising energy densities of 55.16 and 24.84 Wh/kg at high power densities of 975 and 13000 W/kg, respectively, along with an excellent cycle stability of 96.2% specific capacitance retention over 3000 charge-discharge cycles at 12 A/g. The enhanced specific capacitance, stupendous cycle stability, elevated energy density, and a power density as an AAS of these electrode materials indicate that it could be a potential candidate in the field of supercapacitors.

  14. Low Bone Density

    Science.gov (United States)

    ... Density Exam/Testing › Low Bone Density Low Bone Density Low bone density is when your bone density ... people with normal bone density. Detecting Low Bone Density A bone density test will determine whether you ...

  15. Energy spectra and oscillatory magnetization of two-electron self-assembled Inx Ga1-x As quantum rings in GaAs

    NARCIS (Netherlands)

    Fomin, V.M.; Gladilin, V.N.; Devreese, J.T.; Kleemans, N.A.J.M.; Koenraad, P.M.

    2008-01-01

    The effects of the Coulomb interaction on the energy spectrum and the magnetization of two electrons in a strained Inx Ga1-x As/GaAs ringlike nanostructure are analyzed with realistic parameters inferred from the cross-sectional scanning-tunneling microscopy data. With an increasing magnetic field,

  16. Vibronic coupling density and related concepts

    International Nuclear Information System (INIS)

    Sato, Tohru; Uejima, Motoyuki; Iwahara, Naoya; Haruta, Naoki; Shizu, Katsuyuki; Tanaka, Kazuyoshi

    2013-01-01

    Vibronic coupling density is derived from a general point of view as a one-electron property density. Related concepts as well as their applications are presented. Linear and nonlinear vibronic coupling density and related concepts, orbital vibronic coupling density, reduced vibronic coupling density, atomic vibronic coupling constant, and effective vibronic coupling density, illustrate the origin of vibronic couplings and enable us to design novel functional molecules or to elucidate chemical reactions. Transition dipole moment density is defined as an example of the one-electron property density. Vibronic coupling density and transition dipole moment density open a way to design light-emitting molecules with high efficiency.

  17. Level densities

    International Nuclear Information System (INIS)

    Ignatyuk, A.V.

    1998-01-01

    For any applications of the statistical theory of nuclear reactions it is very important to obtain the parameters of the level density description from the reliable experimental data. The cumulative numbers of low-lying levels and the average spacings between neutron resonances are usually used as such data. The level density parameters fitted to such data are compiled in the RIPL Starter File for the tree models most frequently used in practical calculations: i) For the Gilber-Cameron model the parameters of the Beijing group, based on a rather recent compilations of the neutron resonance and low-lying level densities and included into the beijing-gc.dat file, are chosen as recommended. As alternative versions the parameters provided by other groups are given into the files: jaeri-gc.dat, bombay-gc.dat, obninsk-gc.dat. Additionally the iljinov-gc.dat, and mengoni-gc.dat files include sets of the level density parameters that take into account the damping of shell effects at high energies. ii) For the backed-shifted Fermi gas model the beijing-bs.dat file is selected as the recommended one. Alternative parameters of the Obninsk group are given in the obninsk-bs.dat file and those of Bombay in bombay-bs.dat. iii) For the generalized superfluid model the Obninsk group parameters included into the obninsk-bcs.dat file are chosen as recommended ones and the beijing-bcs.dat file is included as an alternative set of parameters. iv) For the microscopic approach to the level densities the files are: obninsk-micro.for -FORTRAN 77 source for the microscopical statistical level density code developed in Obninsk by Ignatyuk and coworkers, moller-levels.gz - Moeller single-particle level and ground state deformation data base, moller-levels.for -retrieval code for Moeller single-particle level scheme. (author)

  18. Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

    Science.gov (United States)

    Aquilante, Francesco; Gagliardi, Laura; Pedersen, Thomas Bondo; Lindh, Roland

    2009-04-01

    Cholesky decomposition of the atomic two-electron integral matrix has recently been proposed as a procedure for automated generation of auxiliary basis sets for the density fitting approximation [F. Aquilante et al., J. Chem. Phys. 127, 114107 (2007)]. In order to increase computational performance while maintaining accuracy, we propose here to reduce the number of primitive Gaussian functions of the contracted auxiliary basis functions by means of a second Cholesky decomposition. Test calculations show that this procedure is most beneficial in conjunction with highly contracted atomic orbital basis sets such as atomic natural orbitals, and that the error resulting from the second decomposition is negligible. We also demonstrate theoretically as well as computationally that the locality of the fitting coefficients can be controlled by means of the decomposition threshold even with the long-ranged Coulomb metric. Cholesky decomposition-based auxiliary basis sets are thus ideally suited for local density fitting approximations.

  19. Prenatal exposure to an NMDA receptor antagonist, MK-801 reduces density of parvalbumin-immunoreactive GABAergic neurons in the medial prefrontal cortex and enhances phencyclidine-induced hyperlocomotion but not behavioral sensitization to methamphetamine in postpubertal rats.

    Science.gov (United States)

    Abekawa, Tomohiro; Ito, Koki; Nakagawa, Shin; Koyama, Tsukasa

    2007-06-01

    Neurodevelopmental deficits of parvalbumin-immunoreactive gamma-aminobutyric acid (GABA)ergic interneurons in prefrontal cortex have been reported in schizophrenia. Glutamate influences the proliferation of this type of interneuron by an N-methyl-D-aspartate (NMDA)-receptor-mediated mechanism. The present study hypothesized that prenatal blockade of NMDA receptors would disrupt GABAergic neurodevelopment, resulting in differences in effects on behavioral responses to a noncompetitive NMDA antagonist, phencyclidine (PCP), and a dopamine releaser, methamphetamine (METH). GABAergic neurons were immunohistochemically stained with parvalbumin antibody. Psychostimulant-induced hyperlocomotion was measured using an infrared sensor. Prenatal exposure (E15-E18) to the NMDA receptor antagonist MK-801 reduced the density of parvalbumin-immunoreactive neurons in rat medial prefrontal cortex on postnatal day 63 (P63) and enhanced PCP-induced hyperlocomotion but not the acute effects of METH on P63 or the development of behavioral sensitization. Prenatal exposure to MK-801 reduced the number of parvalbumin-immunoreactive neurons even on postnatal day 35 (P35) and did not enhance PCP-induced hyperlocomotion, the acute effects of METH on P35, or the development of behavioral sensitization to METH. These findings suggest that prenatal blockade of NMDA receptors disrupts GABAergic neurodevelopment in medial prefrontal cortex, and that this disruption of GABAergic development may be related to the enhancement of the locomotion-inducing effect of PCP in postpubertal but not juvenile offspring. GABAergic deficit is unrelated to the effects of METH. This GABAergic neurodevelopmental disruption and the enhanced PCP-induced hyperlocomotion in adult offspring prenatally exposed to MK-801 may prove useful as a new model of the neurodevelopmental process of pathogenesis of treatment-resistant schizophrenia via an NMDA-receptor-mediated hypoglutamatergic mechanism.

  20. Impact of PSA density of transition zone as a potential parameter in reducing the number of unnecessary prostate biopsies in patients with psa levels between 2.6 and 10.0 ng/mL.

    Science.gov (United States)

    Castro, Hugo A Socrates; Iared, Wagner; Santos, José Eduardo Mourão; Solha, Raphael Sandes; Shigueoka, David Carlos; Ajzen, Sergio Aron

    2018-04-10

    To assess the accuracy of prostate-specific antigen (PSA) adjusted for the transition zone volume (PSATZ) in predicting prostate cancer by comparing the ability of several PSA parameters in predicting prostate cancer in men with intermediate PSA levels of 2.6 - 10.0 ng/mL and its ability to reduce unnecessary biopsies. This study included 656 patients referred for prostate biopsy who had a serum PSA of 2.6 - 10.0 ng/mL. Total prostate and transition zone volumes were measured by transrectal ultrasound using the prolate ellipsoid method. The clinical values of PSA, free-to-total (F/T) ratio, PSA density (PSAD) and PSATZ for the detection of prostate cancer were calculated and statistical comparisons between biopsy-positive (cancer) and biopsy-negative (benign) were conducted. Cancer was detected in 172 patients (26.2%). Mean PSA, PSATZ, PSAD and F/T ratio were 7.5 ng/mL, 0.68 ng/mL/cc. 0.25 ng/mL/cc and 0.14 in patients with prostate cancer and 6.29 ng/mL, 0.30 ng/mL/cc, 0.16 ng/mL/cc and 0.22 in patients with benign biopsies, respectively. ROC curves analysis demonstrated that PSATZ had a higher area under curve (0,838) than F/T ratio (0,806) (PPSA. Compared to other PSA related parameters, it was better in differentiating between prostate cancer and benign prostatic enlargement. Also, PSATZ could reduce a significant number of unnecessary biopsies. Copyright® by the International Brazilian Journal of Urology.

  1. Time-dependent exchange and tunneling: detection at the same place of two electrons emitted simultaneously from different sources

    International Nuclear Information System (INIS)

    Marian, D; Colomés, E; Oriols, X

    2015-01-01

    Two-particle scattering probabilities in tunneling scenarios with exchange interaction are analyzed with quasi-particle wave packets. Two initial one-particle wave packets (with opposite central momentums) are spatially localized at each side of a barrier. After impinging upon a tunneling barrier, each wave packet splits into transmitted and reflected components. When the initial two-particle anti-symmetrical state is defined as a Slater determinant of any type of (normalizable) one-particle wave packet, it is shown that the probability of detecting two (identically injected) electrons at the same side of the barrier is different from zero in very common (single or double barrier) scenarios. In some particular scenarios, the transmitted and reflected components become orthogonal and the mentioned probabilities reproduce those values associated to distinguishable particles. These unexpected non-zero probabilities are still present when non-separable Coulomb interaction or non-symmetrical potentials are considered. On the other hand, for initial wave packets close to Hamiltonian eigenstates, the usual zero two-particle probability for electrons at the same side of the barrier found in the literature is recovered. The generalization to many-particle scattering probabilities with quasi-particle wave packets for low and high phase-space density are also analyzed. The far-reaching consequences of these non-zero probabilities in the accurate evaluation of quantum noise in mesoscopic systems are briefly indicated. (paper)

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

    International Nuclear Information System (INIS)

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

    2012-01-01

    The results of the study of donor U − -centers of tin and germanium in lead chalcogenides by Mössbauer emission spectroscopy are discussed. The published data regarding the identification of amphoteric U − -centers of tin in glassy binary arsenic and germanium chalcogenides using Mössbauer emission spectroscopy, and in multicomponent chalcogenide glasses using Mössbauer absorption spectroscopy are considered. Published data concerning the identification of two-atom U − -centers of copper in lattices of semimetal copper oxides by Mössbauer 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 Mössbauer U − -centers as a tool for studying the Bose-Einstein condensation of electron pairs during the superconducting phase transition in semiconductors and semimetals is considered.

  3. Repeated administration of mazindol reduces spontaneous pain-related behaviors without modifying bone density and microarchitecture in a mouse model of complete Freund’s adjuvant-induced knee arthritis

    Science.gov (United States)

    Robledo-González, LE; Martínez-Martínez, A; Vargas-Muñoz, VM; Acosta-González, RI; Plancarte-Sánchez, R; Anaya-Reyes, M; Fernández del Valle-Laisequilla, C; Reyes-García, JG; Jiménez-Andrade, JM

    2017-01-01

    Background The role of dopaminergic system in the development of rheumatoid arthritis-related pain, a major symptom in this disease, has not been explored. Therefore, the anti-nociceptive effect of mazindol, a dopamine uptake inhibitor, was evaluated in a model of complete Freund’s adjuvant (CFA)-induced arthritis. Furthermore, as studies have shown that the dopaminergic system regulates bone metabolism, the effect of mazindol on bone mass and microarchitecture was determined. Methods Adult ICR male mice received intra-articular injections of either CFA or saline into the right knee joint every week. Spontaneous pain-like behaviors (flinching and guarding) and locomotor activity were assessed at day 26 post-first CFA, following which, a single intraperitoneally (i.p.) administered dose of mazindol was given (1, 3 and 10 mg/kg). Then, the antinociceptive effect of a repeated administration of 3 mg/kg mazindol (daily, i.p.; day 15–day 26) was evaluated. Additionally, at day 26, the participation of D1-like, D2-like or opioid receptors in the antinociceptive effect of mazindol was evaluated. The effect of mazindol on bone density and microarchitecture was evaluated by micro-computed tomography. Results Acute administration of mazindol decreased the spontaneous pain-like behaviors in a dose-dependent manner without reducing the knee edema. However, mazindol at 10 mg/kg significantly increased the locomotor activity; therefore, 3 mg/kg mazindol was used for further studies. Repeated administration of 3 mg/kg mazindol significantly decreased the pain-like behaviors without modifying locomotor activity. The antinociceptive effect of mazindol was blocked by administration of a D2-like receptor antagonist (haloperidol), but not by administration of D1-like receptor antagonist (SCH 23390) or an opioid receptor antagonist (naloxone). Repeated administration of mazindol did not significantly modify the density and microarchitecture of periarticular bone of the arthritic

  4. Metastable He2- ions formed by two-electron attachment to the excited He2+ Σg+ (1σg22σg1) core

    International Nuclear Information System (INIS)

    Adamowicz, L.; Pluta, T.

    1991-01-01

    Four metastable states (1 4 Π u , 2 4 Π u , 4 Φ u , and 4 I u ), resulting from two-electron attachments to the excited He 2 + core ( 2 Σ g + ), are characterized using the numerical Hartree-Fock method. It is determined that such metastable states are formed when both valence electrons are placed into equally diffused orbitals, which have bonding charter, and whose angular momentum quantum numbers do not differ by more than 1

  5. Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

    Science.gov (United States)

    King, Andrew W; Baskerville, Adam L; Cox, Hazel

    2018-03-13

    An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

  6. Fission level densities

    International Nuclear Information System (INIS)

    Maslov, V.M.

    1998-01-01

    Fission level densities (or fissioning nucleus level densities at fission saddle deformations) are required for statistical model calculations of actinide fission cross sections. Back-shifted Fermi-Gas Model, Constant Temperature Model and Generalized Superfluid Model (GSM) are widely used for the description of level densities at stable deformations. These models provide approximately identical level density description at excitations close to the neutron binding energy. It is at low excitation energies that they are discrepant, while this energy region is crucial for fission cross section calculations. A drawback of back-shifted Fermi gas model and traditional constant temperature model approaches is that it is difficult to include in a consistent way pair correlations, collective effects and shell effects. Pair, shell and collective properties of nucleus do not reduce just to the renormalization of level density parameter a, but influence the energy dependence of level densities. These effects turn out to be important because they seem to depend upon deformation of either equilibrium or saddle-point. These effects are easily introduced within GSM approach. Fission barriers are another key ingredients involved in the fission cross section calculations. Fission level density and barrier parameters are strongly interdependent. This is the reason for including fission barrier parameters along with the fission level densities in the Starter File. The recommended file is maslov.dat - fission barrier parameters. Recent version of actinide fission barrier data obtained in Obninsk (obninsk.dat) should only be considered as a guide for selection of initial parameters. These data are included in the Starter File, together with the fission barrier parameters recommended by CNDC (beijing.dat), for completeness. (author)

  7. The effect of industrial processing of salmon oil on its ability to reduce serum concentrations of oxidized low-density lipoprotein- β2-glycoprotein-I complex in a mouse model

    Directory of Open Access Journals (Sweden)

    Bomi Framroze

    2014-10-01

    Full Text Available Background: Circulating serum levels of oxidized low-density lipoprotein, β2-glycoprotein I complex (oxLDL-GP, have been previously correlated with adverse cardiovascular events and have been shown to be reduced by consumption of enzymatically liberated extra virgin salmon oil (EVSO. This mouse study measured the changes in the oxLDL-GP lowering effect when consuming EVSO with varying levels of EPA+DHA (eicosapentenoic acid and docosahexenoic acid as well as when consuming EVSO that was subjected to various processing treatments commonly carried out during fish oil production. Methods: Sprague Dawley mice were fed a diet containing eight different EVSO’s incorporated into a normal diet at the Human Equivalent Dose (HED of 1000 mg for 8 weeks. Serum was collected at the start and at the end of the trial and the oxLDL-GP concentrations were measured using an ELISA assay. Statistical analysis of the results was carried out using a 1-tail, paired Student t-Test. Results: In order to lower circulatory oxLDL-GP levels, the mice had to consume a minimum of 80 mg per day HED of EPA+DHA. Heat treatment of the EVSO did not affect this bioactivity but hydrolysis with acid or base and re-esterification to the triglyceride form or significant oxidation (rancidity rendered the oil inactive on this important cardio-vascular disease (CVD biomarker. Conclusions: This result shows that harsh processing conditions on fish oils can lead to the destruction of biological efficacy in spite of increasing the concentration of typical fish oil bioactive constituents such as EPA+DHA. It also lends support to the developing nutrition theory that eating highly-refined, processed or concentrated-ingredient supplements derived from functional foods may not be able to reproduce their full nutritive and health-benefiting effects

  8. Accuracy of the Hartree-Fock and local density approximations for electron densities: a study for light atoms

    International Nuclear Information System (INIS)

    Almbladh, C.-O.; Ekenberg, U.; Pedroza, A.C.

    1983-01-01

    The authors compare the electron densities and Hartree potentials in the local density and the Hartree-Fock approximations to the corresponding quantities obtained from more accurate correlated wavefunctions. The comparison is made for a number of two-electron atoms, Li, and for Be. The Hartree-Fock approximation is more accurate than the local density approximation within the 1s shell and for the spin polarization in Li, while the local density approximation is slightly better than the Hartree-Fock approximation for charge densities in the 2s shell. The inaccuracy of the Hartree-Fock and local density approximations to the Hartree potential is substantially smaller than the inaccuracy of the local density approximation to the ground-state exchange-correlation potential. (Auth.)

  9. Repeated administration of mazindol reduces spontaneous pain-related behaviors without modifying bone density and microarchitecture in a mouse model of complete Freund’s adjuvant-induced knee arthritis

    Directory of Open Access Journals (Sweden)

    Robledo-González LE

    2017-07-01

    -computed tomography.Results: Acute administration of mazindol decreased the spontaneous pain-like behaviors in a dose-dependent manner without reducing the knee edema. However, mazindol at 10 mg/kg significantly increased the locomotor activity; therefore, 3 mg/kg mazindol was used for further studies. Repeated administration of 3 mg/kg mazindol significantly decreased the pain-like behaviors without modifying locomotor activity. The antinociceptive effect of mazindol was blocked by administration of a D2-like receptor antagonist (haloperidol, but not by administration of D1-like receptor antagonist (SCH 23390 or an opioid receptor antagonist (naloxone. Repeated administration of mazindol did not significantly modify the density and microarchitecture of periarticular bone of the arthritic and nonarthritic knee joints.Conclusion: Results suggest that mazindol via D2-like receptors has an antinociceptive role in mice with CFA-induced knee arthritis without modifying the bone health negatively. Keywords: dopamine, analgesia, arthritic pain, micro-computed tomography

  10. Multicomponent density functional theory embedding formulation

    Energy Technology Data Exchange (ETDEWEB)

    Culpitt, Tanner; Brorsen, Kurt R.; Pak, Michael V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave, Urbana, Illinois 61801 (United States)

    2016-07-28

    Multicomponent density functional theory (DFT) methods have been developed to treat two types of particles, such as electrons and nuclei, quantum mechanically at the same level. In the nuclear-electronic orbital (NEO) approach, all electrons and select nuclei, typically key protons, are treated quantum mechanically. For multicomponent DFT methods developed within the NEO framework, electron-proton correlation functionals based on explicitly correlated wavefunctions have been designed and used in conjunction with well-established electronic exchange-correlation functionals. Herein a general theory for multicomponent embedded DFT is developed to enable the accurate treatment of larger systems. In the general theory, the total electronic density is separated into two subsystem densities, denoted as regular and special, and different electron-proton correlation functionals are used for these two electronic densities. In the specific implementation, the special electron density is defined in terms of spatially localized Kohn-Sham electronic orbitals, and electron-proton correlation is included only for the special electron density. The electron-proton correlation functional depends on only the special electron density and the proton density, whereas the electronic exchange-correlation functional depends on the total electronic density. This scheme includes the essential electron-proton correlation, which is a relatively local effect, as well as the electronic exchange-correlation for the entire system. This multicomponent DFT-in-DFT embedding theory is applied to the HCN and FHF{sup −} molecules in conjunction with two different electron-proton correlation functionals and three different electronic exchange-correlation functionals. The results illustrate that this approach provides qualitatively accurate nuclear densities in a computationally tractable manner. The general theory is also easily extended to other types of partitioning schemes for multicomponent systems.

  11. Reduction of multipartite qubit density matrixes to bipartite qubit density matrixes and criteria of partial separability of multipartite qubit density matrixes

    OpenAIRE

    Zhong, Zai-Zhe

    2004-01-01

    The partial separability of multipartite qubit density matrixes is strictly defined. We give a reduction way from N-partite qubit density matrixes to bipartite qubit density matrixes, and prove a necessary condition that a N-partite qubit density matrix to be partially separable is its reduced density matrix to satisfy PPT condition.

  12. Theoretical treatment of electron capture and excitation in two-electron system ion-atom, atom-atom collisions at low to intermediate energy

    International Nuclear Information System (INIS)

    Kimura, M.

    1986-01-01

    A review of various theoretical treatments which have been used to study electron-capture and excitation processes in two-electron-system ion-atom, atom-atom collisions at low to intermediate energy is presented. Advantages as well as limitations associated with these theoretical models in application to practical many-electron ion-atom, atom-atom collisions are specifically pointed out. Although a rigorous theoretical study of many-electron systems has just begun so that reports of theoretical calculations are scarce to date in comparison to flourishing experimental activities, some theoretical results are of great interest and provide important information for understanding collision dynamics of the system which contains many electrons. Selected examples are given for electron capture in a multiply charged ion-He collision, ion-pair formation in an atom-atom collision and alignment and orientation in a Li + + He collision. (Auth.)

  13. Reduced defect densities in the ZnO epilayer grown on Si substrates by laser-assisted molecular-beam epitaxy using a ZnS epitaxial buffer layer

    International Nuclear Information System (INIS)

    Onuma, T.; Chichibu, S.F.; Uedono, A.; Yoo, Y.-Z.; Chikyow, T.; Sota, T.; Kawasaki, M.; Koinuma, H.

    2004-01-01

    Nonradiative photoluminescence (PL) lifetime (τ nr ) and point defect density in the (0001) ZnO epilayer grown on (111) Si substrates by laser-assisted molecular-beam epitaxy (L-MBE) using a (0001) ZnS epitaxial buffer layer were compared with those in the ZnO films on (111) and (001) Si substrates prepared by direct transformation of ZnS epilayers on Si by thermal oxidation [Yoo et al., Appl. Phys. Lett. 78, 616 (2001)]. Both the ZnO films exhibited excitonic reflectance anomalies and corresponding PL peaks at low temperature, and the density or size of vacancy-type point defects (Zn vacancies), which were measured by the monoenergetic positron annihilation measurement, in the L-MBE epilayer was lower than that in the films prepared by the oxidation transformation. The ZnO epilayer grown on a (0001) ZnS epitaxial buffer on (111) Si exhibited longer τ nr of 105 ps at room temperature

  14. Characterization of the flowing afterglows of an N{sub 2}-O{sub 2} reduced-pressure discharge: setting the operating conditions to achieve a dominant late afterglow and correlating the NO{sub {beta}} UV intensity variation with the N and O atom densities

    Energy Technology Data Exchange (ETDEWEB)

    Boudam, M K [Groupe de Physique des Plasmas, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal H3C 3J7, Quebec (Canada); Saoudi, B [Groupe de Physique des Plasmas, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal H3C 3J7, Quebec (Canada); Moisan, M [Groupe de Physique des Plasmas, Universite de Montreal, CP 6128, Succursale Centre-Ville, Montreal H3C 3J7, Quebec (Canada); Ricard, A [Centre de Physique Atomique de Toulouse (CPAT), 118, route de Narbonne, Universite Paul Sabatier, 31062-Toulouse (France)

    2007-03-21

    The flowing afterglow of an N{sub 2}-O{sub 2} discharge in the 0.6-10 Torr range is examined in the perspective of achieving sterilization of medical devices (MDs) under conditions ensuring maximum UV intensity with minimum damage to polymer-based MDs. The early afterglow is shown to be responsible for creating strong erosion damage, requiring that the sterilizer be operated in a dominant late-afterglow mode. These two types of afterglow can be characterized by optical emission spectroscopy: the early afterglow is distinguished by an intense emission from the N{sub 2}{sup +} 1st negative system (band head at 391.4 nm) while the late afterglow yields an overpopulation of the v' = 11 ro-vibrational level of the N{sub 2}(B) state, indicating a reduced contribution from the early afterglow N{sub 2} metastable species. We have studied the influence of operating conditions (pressure, O{sub 2} content in the N{sub 2}-O{sub 2} mixture, distance of the discharge from the entrance to the afterglow (sterilizer) chamber) in order to achieve a dominant late afterglow that also ensures maximum and almost uniform UV intensity in the sterilization chamber. As far as operating conditions are concerned, moving the plasma source sufficiently far from the chamber entrance is shown to be a practical means for significantly reducing the density of the characteristic species of the early afterglow. Using the NO titration method, we obtain the (absolute) densities of N and O atoms in the afterglow at the NO injection inlet, a few cm before the chamber entrance: the N atom density goes through a maximum at approximately 0.3-0.5% O{sub 2} and then decreases, while the O atom density increases regularly with the O{sub 2} percentage. The spatial variation of the N atom (relative) density in the chamber is obtained by recording the emission intensity from the 1st positive system at 580 nm: in the 2-5 Torr range, this density is quite uniform everywhere in the chamber. The (relative

  15. Assessment of density-functional approximations: Long-range correlations and self-interaction effects

    International Nuclear Information System (INIS)

    Jung, J.; Alvarellos, J.E.; Garcia-Gonzalez, P.; Godby, R.W.

    2004-01-01

    The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles

  16. Top-Down Charge Transfer Dissociation (CTD) of Gas-Phase Insulin: Evidence of a One-Step, Two-Electron Oxidation Mechanism

    Science.gov (United States)

    Li, Pengfei; Kreft, Iris; Jackson, Glen P.

    2018-02-01

    Top-down analyses of protonated insulin cations of charge states of 4+, 5+, or 6+ were performed by exposing the isolated precursor ions to a beam of helium cations with kinetic energy of more than 6 keV, in a technique termed charge transfer dissociation (CTD). The 100 ms charge transfer reaction resulted in approximately 20% conversion efficiency to other intact charge exchange products (CTnoD), and a range of low abundance fragment ions. To increase backbone and sulfide cleavages, and to provide better structural information than straightforward MS2 CTD, the CTnoD oxidized products were isolated and subjected to collisional activation at the MS3 level. The MS3 CTD/CID reaction effectively broke the disulfide linkages, separated the two chains, and yielded more structurally informative fragment ions within the inter-chain cyclic region. CTD also provided doubly oxidized intact product ions at the MS2 level, and resonance ejection of the singly oxidized product ion revealed that the doubly oxidized product originates directly from the isolated precursor ion and not from consecutive CTD reactions of a singly oxidized intermediate. MS4 experiments were employed to help identify potential radical cations and diradical cations, but the results were negative or inconclusive. Nonetheless, the two-electron oxidation process is a demonstration of the very large potential energy (>20 eV) available through CTD, and is a notable capability for a 3D ion trap platform.

  17. Characterization of high-energy photoionization in terms of the singularities of the atomic potential. I. Photoionization of the ground state of a two-electron atom

    International Nuclear Information System (INIS)

    Suric, T.; Drukarev, E.G.; Pratt, R.H.

    2003-01-01

    We describe single and double photoionization of two-electron atoms by photoabsorption at high incident photon energies ω (but still ω 2 ) using a unified approach based on asymptotic Fourier transform (AFT) theory modified by Coulombic interactions. Within this approach the matrix elements for photoabsorption processes at high energies can be understood in terms of the singularities of the many-body Coulomb potential. These singularities (e-e and e-N) result in the singularities of the wave functions and the singularities of the e-γ interaction, which determine the asymptotic behavior of the matrix element. Within our unified approach we explain the dominant contributions, including both the dominant contributions to the total cross section for single ionization and for ionization with excitation, and the dominant contributions to the double ionization spectrum, as a Fourier transform asymptotic in a single large momentum (dependent on the process and the region of the spectrum). These dominant contributions are connected, through AFT, with either the e-N singularity or the e-e singularity. The AFT results are modified by Coulombic interactions. We include these modifications, for the cases of single ionization and of double ionization in the shake-off region at high energies, and extract a slowly convergent factor (Stobbe factor). In this way we obtain rapid convergence of the cross sections to their high-energy behaviors. This also allows us to discuss the convergence of ratios of cross sections

  18. Obesity and Regional Immigrant Density.

    Science.gov (United States)

    Emerson, Scott D; Carbert, Nicole S

    2017-11-24

    Canada has an increasingly large immigrant population. Areas of higher immigrant density, may relate to immigrants' health through reduced acculturation to Western foods, greater access to cultural foods, and/or promotion of salubrious values/practices. It is unclear, however, whether an association exists between Canada-wide regional immigrant density and obesity among immigrants. Thus, we examined whether regional immigrant density was related to obesity, among immigrants. Adult immigrant respondents (n = 15,595) to a national population-level health survey were merged with region-level immigrant density data. Multi-level logistic regression was used to model the odds of obesity associated with increased immigrant density. The prevalence of obesity among the analytic sample was 16%. Increasing regional immigrant density was associated with lower odds of obesity among minority immigrants and long-term white immigrants. Immigrant density at the region-level in Canada may be an important contextual factor to consider when examining obesity among immigrants.

  19. Attractor comparisons based on density

    International Nuclear Information System (INIS)

    Carroll, T. L.

    2015-01-01

    Recognizing a chaotic attractor can be seen as a problem in pattern recognition. Some feature vector must be extracted from the attractor and used to compare to other attractors. The field of machine learning has many methods for extracting feature vectors, including clustering methods, decision trees, support vector machines, and many others. In this work, feature vectors are created by representing the attractor as a density in phase space and creating polynomials based on this density. Density is useful in itself because it is a one dimensional function of phase space position, but representing an attractor as a density is also a way to reduce the size of a large data set before analyzing it with graph theory methods, which can be computationally intensive. The density computation in this paper is also fast to execute. In this paper, as a demonstration of the usefulness of density, the density is used directly to construct phase space polynomials for comparing attractors. Comparisons between attractors could be useful for tracking changes in an experiment when the underlying equations are too complicated for vector field modeling

  20. Density-Functional formalism

    International Nuclear Information System (INIS)

    Szasz, L.; Berrios-Pagan, I.; McGinn, G.

    1975-01-01

    A new Density-Functional formula is constructed for atoms. The kinetic energy of the electron is divided into two parts: the kinetic self-energy and the orthogonalization energy. Calculations were made for the total energies of neutral atoms, positive ions and for the He isoelectronic series. For neutral atoms the results match the Hartree-Fock energies within 1% for atoms with N 36 the results generally match the HF energies within 0.1%. For positive ions the results are fair; for the molecular applications a simplified model is developed in which the kinetic energy consists of the Weizsaecker term plus the Fermi energy reduced by a continuous function. (orig.) [de

  1. Laboratory Density Functionals

    OpenAIRE

    Giraud, B. G.

    2007-01-01

    We compare several definitions of the density of a self-bound system, such as a nucleus, in relation with its center-of-mass zero-point motion. A trivial deconvolution relates the internal density to the density defined in the laboratory frame. This result is useful for the practical definition of density functionals.

  2. Densities of carbon foils

    International Nuclear Information System (INIS)

    Stoner, J.O. Jr.

    1991-01-01

    The densities of arc-evaporated carbon target foils have been measured by several methods. The density depends upon the method used to measure it; for the same surface density, values obtained by different measurement techniques may differ by fifty percent or more. The most reliable density measurements are by flotation, yielding a density of 2.01±0.03 g cm -3 , and interferometric step height with the surface density known from auxiliary measurements, yielding a density of 2.61±0.4 g cm -3 . The difference between these density values mayy be due in part to the compressive stresses that carbon films have while still on their substrates, uncertainties in the optical calibration of surface densities of carbon foils, and systematic errors in step-height measurements. Mechanical thickness measurements by micrometer caliper are unreliable due to nonplanarity of these foils. (orig.)

  3. Exploring effective interactions through transition charge density ...

    Indian Academy of Sciences (India)

    tematics like reduced transition probabilities B(E2) and static quadrupole moments Q(2) ... approximations of solving large scale shell model problems in Monte Carlo meth- ... We present the theoretical study of transition charge densities.

  4. Future Road Density

    Data.gov (United States)

    U.S. Environmental Protection Agency — Road density is generally highly correlated with amount of developed land cover. High road densities usually indicate high levels of ecological disturbance. More...

  5. Achieving maximum baryon densities

    International Nuclear Information System (INIS)

    Gyulassy, M.

    1984-01-01

    In continuing work on nuclear stopping power in the energy range E/sub lab/ approx. 10 GeV/nucleon, calculations were made of the energy and baryon densities that could be achieved in uranium-uranium collisions. Results are shown. The energy density reached could exceed 2 GeV/fm 3 and baryon densities could reach as high as ten times normal nuclear densities

  6. Crowding and Density

    Science.gov (United States)

    Design and Environment, 1972

    1972-01-01

    Three-part report pinpointing problems and uncovering solutions for the dual concepts of density (ratio of people to space) and crowding (psychological response to density). Section one, A Primer on Crowding,'' reviews new psychological and social findings; section two, Density in the Suburbs,'' shows conflict between status quo and increased…

  7. Density operators in quantum mechanics

    International Nuclear Information System (INIS)

    Burzynski, A.

    1979-01-01

    A brief discussion and resume of density operator formalism in the way it occurs in modern physics (in quantum optics, quantum statistical physics, quantum theory of radiation) is presented. Particularly we emphasize the projection operator method, application of spectral theorems and superoperators formalism in operator Hilbert spaces (Hilbert-Schmidt type). The paper includes an appendix on direct sums and direct products of spaces and operators, and problems of reducibility for operator class by using the projection operators. (author)

  8. Effect of monocular deprivation on rabbit neural retinal cell densities

    Directory of Open Access Journals (Sweden)

    Philip Maseghe Mwachaka

    2015-01-01

    Conclusion: In this rabbit model, monocular deprivation resulted in activity-dependent changes in cell densities of the neural retina in favour of the non-deprived eye along with reduced cell densities in the deprived eye.

  9. Probability densities and Lévy densities

    DEFF Research Database (Denmark)

    Barndorff-Nielsen, Ole Eiler

    For positive Lévy processes (i.e. subordinators) formulae are derived that express the probability density or the distribution function in terms of power series in time t. The applicability of the results to finance and to turbulence is briefly indicated.......For positive Lévy processes (i.e. subordinators) formulae are derived that express the probability density or the distribution function in terms of power series in time t. The applicability of the results to finance and to turbulence is briefly indicated....

  10. State tomography for two qubits using reduced densities

    International Nuclear Information System (INIS)

    Petz, D; Hangos, K M; Szanto, A; Szoellosi, F

    2006-01-01

    The optimal state determination (or tomography) is studied for a composite system of two qubits when measurements can be performed on one of the qubits and interactions of the two qubits can be implemented. The goal is to minimize the number of interactions to be implemented. The algebraic method used in the paper leads to an extension of the concept of mutually unbiased measurements

  11. Enhanced catalytic four-electron dioxygen (O2) and two-electron hydrogen peroxide (H2O2) reduction with a copper(II) complex possessing a pendant ligand pivalamido group.

    Science.gov (United States)

    Kakuda, Saya; Peterson, Ryan L; Ohkubo, Kei; Karlin, Kenneth D; Fukuzumi, Shunichi

    2013-05-01

    A copper complex, [(PV-tmpa)Cu(II)](ClO4)2 (1) [PV-tmpa = bis(pyrid-2-ylmethyl){[6-(pivalamido)pyrid-2-yl]methyl}amine], acts as a more efficient catalyst for the four-electron reduction of O2 by decamethylferrocene (Fc*) in the presence of trifluoroacetic acid (CF3COOH) in acetone as compared with the corresponding copper complex without a pivalamido group, [(tmpa)Cu(II)](ClO4)2 (2) (tmpa = tris(2-pyridylmethyl)amine). The rate constant (k(obs)) of formation of decamethylferrocenium ion (Fc*(+)) in the catalytic four-electron reduction of O2 by Fc* in the presence of a large excess CF3COOH and O2 obeyed first-order kinetics. The k(obs) value was proportional to the concentration of catalyst 1 or 2, whereas the k(obs) value remained constant irrespective of the concentration of CF3COOH or O2. This indicates that electron transfer from Fc* to 1 or 2 is the rate-determining step in the catalytic cycle of the four-electron reduction of O2 by Fc* in the presence of CF3COOH. The second-order catalytic rate constant (k(cat)) for 1 is 4 times larger than the corresponding value determined for 2. With the pivalamido group in 1 compared to 2, the Cu(II)/Cu(I) potentials are -0.23 and -0.05 V vs SCE, respectively. However, during catalytic turnover, the CF3COO(-) anion present readily binds to 2 shifting the resulting complex's redox potential to -0.35 V. The pivalamido group in 1 is found to inhibit anion binding. The overall effect is to make 1 easier to reduce (relative to 2) during catalysis, accounting for the relative k(cat) values observed. 1 is also an excellent catalyst for the two-electron two-proton reduction of H2O2 to water and is also more efficient than is 2. For both complexes, reaction rates are greater than for the overall four-electron O2-reduction to water, an important asset in the design of catalysts for the latter.

  12. Wannier threshold theory for the description of the two-electron cusp in the ion-induced double ionization of atoms

    Energy Technology Data Exchange (ETDEWEB)

    Barrachina, R.O., E-mail: barra@cab.cnea.gov.ar [Centro Atómico Bariloche and Instituto Balseiro, Comisíon Nacional de Energía Atómica and Universidad Nacional de Cuyo, 8400 Bariloche, Río Negro (Argentina); Gulyás, L.; Sarkadi, L. [Institute for Nuclear Research of the Hungarian Academy of Sciences (ATOMKI), Pf. 51, H-4001 Debrecen (Hungary)

    2016-02-15

    The double electron capture into the continuum states of the projectile (double ECC) is investigated theoretically in collisions of 100 keV He{sup 2+} ions with He atoms. The process is described within the framework of the impact parameter and frozen-correlation approximations where the single-electron events are treated by the continuum distorted wave method. On the other hand, the Wannier theory is employed for describing the angular correlation between both ejected electrons. This treatment substantially improved the agreement between the theory and experiment as compared to the previous version of the theory (Gulyás et al., 2010) in which the correlation between the ejected electrons was taken into account by the Coulomb density of states approximation.

  13. Why Density Dependent Propulsion?

    Science.gov (United States)

    Robertson, Glen A.

    2011-01-01

    In 2004 Khoury and Weltman produced a density dependent cosmology theory they call the Chameleon, as at its nature, it is hidden within known physics. The Chameleon theory has implications to dark matter/energy with universe acceleration properties, which implies a new force mechanism with ties to the far and local density environment. In this paper, the Chameleon Density Model is discussed in terms of propulsion toward new propellant-less engineering methods.

  14. Density limits in Tokamaks

    International Nuclear Information System (INIS)

    Tendler, M.

    1984-06-01

    The energy loss from a tokamak plasma due to neutral hydrogen radiation and recycling is of great importance for the energy balance at the periphery. It is shown that the requirement for thermal equilibrium implies a constraint on the maximum attainable edge density. The relation to other density limits is discussed. The average plasma density is shown to be a strong function of the refuelling deposition profile. (author)

  15. Nuclear Level Densities

    International Nuclear Information System (INIS)

    Grimes, S.M.

    2005-01-01

    Recent research in the area of nuclear level densities is reviewed. The current interest in nuclear astrophysics and in structure of nuclei off of the line of stability has led to the development of radioactive beam facilities with larger machines currently being planned. Nuclear level densities for the systems used to produce the radioactive beams influence substantially the production rates of these beams. The modification of level-density parameters near the drip lines would also affect nucleosynthesis rates and abundances

  16. Pipeline Drag Reducers

    International Nuclear Information System (INIS)

    Marawan, H.

    2004-01-01

    Pipeline drag reducers have proven to be an extremely powerful tool in fluid transportation. High molecular weight polymers are used to reduce the frictional pressure loss ratio in crude oil pipelines, refined fuel and aqueous pipelines. Chemical structure of the main used pipeline drag reducers is one of the following polymers and copolymers classified according to the type of fluid to ; low density polyethylene, copolymer of I-hexane cross linked with divinyl benzene, polyacrylamide, polyalkylene oxide polymers and their copolymers, fluorocarbons, polyalkyl methacrylates and terpolymer of styrene, alkyl acrylate and acrylic acid. Drag reduction is the increase in pump ability of a fluid caused by the addition of small amounts of an additive to the fluid. The effectiveness of a drag reducer is normally expressed in terms of percent drag reduction. Frictional pressure loss in a pipeline system is a waste of energy and it costly. The drag reducing additive minimizes the flow turbulence, increases throughput and reduces the energy costs. The Flow can be increased by more than 80 % with existing assets. The effectiveness of the injected drag reducer in Mostorod to Tanta crude oil pipeline achieved 35.4 % drag reduction and 23.2 % flow increase of the actual performance The experimental application of DRA on Arab Petroleum Pipeline Company (Summed) achieved a flow increase ranging from 9-32 %

  17. Measurement of true density

    International Nuclear Information System (INIS)

    Carr-Brion, K.G.; Keen, E.F.

    1982-01-01

    System for determining the true density of a fluent mixture such as a liquid slurry, containing entrained gas, such as air comprises a restriction in pipe through which at least a part of the mixture is passed. Density measuring means such as gamma-ray detectors and source measure the apparent density of the mixture before and after its passage through the restriction. Solid-state pressure measuring devices are arranged to measure the pressure in the mixture before and after its passage through the restriction. Calculating means, such as a programmed microprocessor, determine the true density from these measurements using relationships given in the description. (author)

  18. Detection of two electrons in low-lying continuum states of a single projectile ion resulting from the collision of a 10.7-MeV Ag4+ ion with an Ar gas atom

    International Nuclear Information System (INIS)

    Richards, J.D.; Breinig, M.; Gaither, C.C.; Berryman, J.W.; Hasson, B.F.

    1993-01-01

    Two electrons, excited just above the double-ionization threshold of an Ag q+ (q=5,6) core in a single collision of a 0.1-MeV/u Ag 4+ projectile ion with an Ar atom, are detected. The electron detector consists of electrically isolated anode segments located behind a microchannel-plate electron multiplier. A large electrostatic 30 degree parallel-plate analyzer is used to deflect the two free electrons, which move with approximately the projectile velocity, into the detector. The cross sections for producing final states consisting of a positively charged ionic core and two electrons just above the threshold for double ionization in ion-atom collisions have been measured. The cross sections for producing states with one electron moving with a kinetic energy less than 0.13 eV in the projectile frame and the other moving with somewhat higher kinetic energy are presented

  19. Experimental cross sections for two-electron capture into nitrogen autoionising states in Nsup(q+) (q=6,7) on He and H/sub 2/ collisions at 10. 5q keV

    Energy Technology Data Exchange (ETDEWEB)

    Bordenave-Montesquieu, A.; Benoit-Cattin, P.; Gleizes, A.; Marrakchi, A.I.; Dousson, S.; Hitz, D.

    1985-07-01

    Singly differential cross sections for two-electron capture into autoionising states (nl,n'l') with n=2,3,4 and n'>=n in Nsup(q+) (q=6,7) on He and H/sub 2/ collisions have been measured at 10,5q ke V collision energy and an observation angle thetasub(lab)=11.6/sup 0/. Total cross sections are estimated assuming isotropic angular distributions. (orig.).

  20. Experimental cross sections for two-electron capture into nitrogen autoionising states in Nsup(q+) (q=6,7) on He and H2 collisions at 10.5q keV

    International Nuclear Information System (INIS)

    Bordenave-Montesquieu, A.; Benoit-Cattin, P.; Gleizes, A.; Marrakchi, A.I.

    1985-01-01

    Singly differential cross sections for two-electron capture into autoionising states (nl,n'l') with n=2,3,4 and n'>=n in Nsup(q+) (q=6,7) on He and H 2 collisions have been measured at 10,5q ke V collision energy and an observation angle thetasub(lab)=11.6 0 . Total cross sections are estimated assuming isotropic angular distributions. (orig.)

  1. On density forecast evaluation

    NARCIS (Netherlands)

    Diks, C.

    2008-01-01

    Traditionally, probability integral transforms (PITs) have been popular means for evaluating density forecasts. For an ideal density forecast, the PITs should be uniformly distributed on the unit interval and independent. However, this is only a necessary condition, and not a sufficient one, as

  2. Double trouble at high density:

    DEFF Research Database (Denmark)

    Gergs, André; Palmqvist, Annemette; Preuss, Thomas G

    2014-01-01

    Population size is often regulated by negative feedback between population density and individual fitness. At high population densities, animals run into double trouble: they might concurrently suffer from overexploitation of resources and also from negative interference among individuals...... regardless of resource availability, referred to as crowding. Animals are able to adapt to resource shortages by exhibiting a repertoire of life history and physiological plasticities. In addition to resource-related plasticity, crowding might lead to reduced fitness, with consequences for individual life...... history. We explored how different mechanisms behind resource-related plasticity and crowding-related fitness act independently or together, using the water flea Daphnia magna as a case study. For testing hypotheses related to mechanisms of plasticity and crowding stress across different biological levels...

  3. High density energy storage capacitor

    International Nuclear Information System (INIS)

    Whitham, K.; Howland, M.M.; Hutzler, J.R.

    1979-01-01

    The Nova laser system will use 130 MJ of capacitive energy storage and have a peak power capability of 250,000 MW. This capacitor bank is a significant portion of the laser cost and requires a large portion of the physical facilities. In order to reduce the cost and volume required by the bank, the Laser Fusion Program funded contracts with three energy storage capacitor producers: Aerovox, G.E., and Maxwell Laboratories, to develop higher energy density, lower cost energy storage capacitors. This paper describes the designs which resulted from the Aerovox development contract, and specifically addresses the design and initial life testing of a 12.5 kJ, 22 kV capacitor with a density of 4.2 J/in 3 and a projected cost in the range of 5 cents per joule

  4. Learning Grasp Affordance Densities

    DEFF Research Database (Denmark)

    Detry, Renaud; Kraft, Dirk; Kroemer, Oliver

    2011-01-01

    and relies on kernel density estimation to provide a continuous model. Grasp densities are learned and refined from exploration, by letting a robot “play” with an object in a sequence of graspand-drop actions: The robot uses visual cues to generate a set of grasp hypotheses; it then executes......We address the issue of learning and representing object grasp affordance models. We model grasp affordances with continuous probability density functions (grasp densities) which link object-relative grasp poses to their success probability. The underlying function representation is nonparametric...... these and records their outcomes. When a satisfactory number of grasp data is available, an importance-sampling algorithm turns these into a grasp density. We evaluate our method in a largely autonomous learning experiment run on three objects of distinct shapes. The experiment shows how learning increases success...

  5. Potential formation in a one-dimensional bounded plasma system containing a two-electron temperature plasma: Kinetic model and PIC simulation

    International Nuclear Information System (INIS)

    Gyergyek, T.; Jurcic-Zlobec, B.; Cercek, M.

    2008-01-01

    Potential formation in a bounded plasma system that contains electrons with a two-temperature velocity distribution and is terminated by a floating, electron emitting electrode (collector) is studied by a one-dimensional kinetic model. A method on how to determine the boundary conditions at the collector for the numerical solution of the Poisson equation is presented. The difference between the regular and the irregular numerical solutions of the Poisson equation is explained. The regular numerical solution of the Poisson equation fulfills the boundary conditions at the source and can be computed for any distance from the collector. The irregular solution does not fulfill the source boundary conditions and the computation breaks down at some distance from the collector. An excellent agreement of the values of the potential at the inflection point found from the numerical solution of the Poisson equation with the values predicted by the analytical model is obtained. Potential, electric field, and particle density profiles found by the numerical solution of the Poisson equation are compared to the profiles obtained with the particle in cell computer simulation. A very good quantitative agreement of the potential and electric field profiles is obtained. For certain values of the parameters the analytical model predicts three possible values of the potential at the inflection point. In such cases always only one of the corresponding numerical solutions of the Poisson equation is regular, while the other two are irregular. The regular numerical solution of the Poisson equation always corresponds to the solution of the model that predicts the largest ion flux to the collector

  6. Spatial mapping of humeral head bone density.

    Science.gov (United States)

    Alidousti, Hamidreza; Giles, Joshua W; Emery, Roger J H; Jeffers, Jonathan

    2017-09-01

    Short-stem humeral replacements achieve fixation by anchoring to the metaphyseal trabecular bone. Fixing the implant in high-density bone can provide strong fixation and reduce the risk of loosening. However, there is a lack of data mapping the bone density distribution in the proximal humerus. The aim of the study was to investigate the bone density in proximal humerus. Eight computed tomography scans of healthy cadaveric humeri were used to map bone density distribution in the humeral head. The proximal humeral head was divided into 12 slices parallel to the humeral anatomic neck. Each slice was then divided into 4 concentric circles. The slices below the anatomic neck, where short-stem implants have their fixation features, were further divided into radial sectors. The average bone density for each of these regions was calculated, and regions of interest were compared using a repeated-measures analysis of variance with significance set at P density was found to decrease from proximal to distal regions, with the majority of higher bone density proximal to the anatomic neck of the humerus (P density increases from central to peripheral regions, where cortical bone eventually occupies the space (P density distribution in the medial calcar region was also observed. This study indicates that it is advantageous with respect to implant fixation to preserve some bone above the anatomic neck and epiphyseal plate and to use the denser bone at the periphery. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

  7. Current density tensors

    Science.gov (United States)

    Lazzeretti, Paolo

    2018-04-01

    It is shown that nonsymmetric second-rank current density tensors, related to the current densities induced by magnetic fields and nuclear magnetic dipole moments, are fundamental properties of a molecule. Together with magnetizability, nuclear magnetic shielding, and nuclear spin-spin coupling, they completely characterize its response to magnetic perturbations. Gauge invariance, resolution into isotropic, deviatoric, and antisymmetric parts, and contributions of current density tensors to magnetic properties are discussed. The components of the second-rank tensor properties are rationalized via relationships explicitly connecting them to the direction of the induced current density vectors and to the components of the current density tensors. The contribution of the deviatoric part to the average value of magnetizability, nuclear shielding, and nuclear spin-spin coupling, uniquely determined by the antisymmetric part of current density tensors, vanishes identically. The physical meaning of isotropic and anisotropic invariants of current density tensors has been investigated, and the connection between anisotropy magnitude and electron delocalization has been discussed.

  8. Oak regeneration and overstory density in the Missouri Ozarks

    Science.gov (United States)

    David R. Larsen; Monte A. Metzger

    1997-01-01

    Reducing overstory density is a commonly recommended method of increasing the regeneration potential of oak (Quercus) forests. However, recommendations seldom specify the probable increase in density or the size of reproduction associated with a given residual overstory density. This paper presents logistic regression models that describe this...

  9. Reducing Resistance

    DEFF Research Database (Denmark)

    Lindell, Johanna

    care may influence decisions on antibiotic use. Based on video-and audio recordings of physician-patient consultations it is investigated how treatment recommendations are presented, can be changed, are forecast and explained, and finally, how they seemingly meet resistance and how this resistance......Antibiotic resistance is a growing public health problem both nationally and internationally, and efficient strategies are needed to reduce unnecessary use. This dissertation presents four research studies, which examine how communication between general practitioners and patients in Danish primary...... is responded to.The first study in the dissertation suggests that treatment recommendations on antibiotics are often done in a way that encourages patient acceptance. In extension of this, the second study of the dissertation examines a case, where acceptance of such a recommendation is changed into a shared...

  10. Intrinsic-density functionals

    International Nuclear Information System (INIS)

    Engel, J.

    2007-01-01

    The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

  11. Density functional theory

    International Nuclear Information System (INIS)

    Das, M.P.

    1984-07-01

    The state of the art of the density functional formalism (DFT) is reviewed. The theory is quantum statistical in nature; its simplest version is the well-known Thomas-Fermi theory. The DFT is a powerful formalism in which one can treat the effect of interactions in inhomogeneous systems. After some introductory material, the DFT is outlined from the two basic theorems, and various generalizations of the theorems appropriate to several physical situations are pointed out. Next, various approximations to the density functionals are presented and some practical schemes, discussed; the approximations include an electron gas of almost constant density and an electron gas of slowly varying density. Then applications of DFT in various diverse areas of physics (atomic systems, plasmas, liquids, nuclear matter) are mentioned, and its strengths and weaknesses are pointed out. In conclusion, more recent developments of DFT are indicated

  12. Low Density Supersonic Decelerators

    Data.gov (United States)

    National Aeronautics and Space Administration — The Low-Density Supersonic Decelerator project will demonstrate the use of inflatable structures and advanced parachutes that operate at supersonic speeds to more...

  13. density functional theory approach

    Indian Academy of Sciences (India)

    YOGESH ERANDE

    2017-07-27

    Jul 27, 2017 ... a key role in all optical switching devices, since their optical properties can be .... optimized in the gas phase using Density Functional Theory. (DFT).39 The ...... The Mediation of Electrostatic Effects by Sol- vents J. Am. Chem.

  14. Bone mineral density test

    Science.gov (United States)

    BMD test; Bone density test; Bone densitometry; DEXA scan; DXA; Dual-energy x-ray absorptiometry; p-DEXA; Osteoporosis - BMD ... need to undress. This scan is the best test to predict your risk of fractures, especially of ...

  15. Density scaling for multiplets

    International Nuclear Information System (INIS)

    Nagy, A

    2011-01-01

    Generalized Kohn-Sham equations are presented for lowest-lying multiplets. The way of treating non-integer particle numbers is coupled with an earlier method of the author. The fundamental quantity of the theory is the subspace density. The Kohn-Sham equations are similar to the conventional Kohn-Sham equations. The difference is that the subspace density is used instead of the density and the Kohn-Sham potential is different for different subspaces. The exchange-correlation functional is studied using density scaling. It is shown that there exists a value of the scaling factor ζ for which the correlation energy disappears. Generalized OPM and Krieger-Li-Iafrate (KLI) methods incorporating correlation are presented. The ζKLI method, being as simple as the original KLI method, is proposed for multiplets.

  16. Towards predicting wading bird densities from predicted prey densities in a post-barrage Severn estuary

    International Nuclear Information System (INIS)

    Goss-Custard, J.D.; McGrorty, S.; Clarke, R.T.; Pearson, B.; Rispin, W.E.; Durell, S.E.A. le V. dit; Rose, R.J.; Warwick, R.M.; Kirby, R.

    1991-01-01

    A winter survey of seven species of wading birds in six estuaries in south-west England was made to develop a method for predicting bird densities should a tidal power barrage be built on the Severn estuary. Within most estuaries, bird densities correlated with the densities of widely taken prey species. A barrage would substantially reduce the area of intertidal flats available at low water for the birds to feed but the invertebrate density could increase in the generally more benign post-barrage environmental conditions. Wader densities would have to increase approximately twofold to allow the same overall numbers of birds to remain post-barrage as occur on the Severn at present. Provisional estimates are given of the increases in prey density required to allow bird densities to increase by this amount. With the exception of the prey of dunlin, these fall well within the ranges of densities found in other estuaries, and so could in principle be attained in the post-barrage Severn. An attempt was made to derive equations with which to predict post-barrage densities of invertebrates from easily measured, static environmental variables. The fact that a site was in the Severn had a significant additional effect on invertebrate density in seven cases. This suggests that there is a special feature of the Severn, probably one associated with its highly dynamic nature. This factor must be identified if the post-barrage densities of invertebrates are to be successful predicted. (author)

  17. Density-wave oscillations

    International Nuclear Information System (INIS)

    Belblidia, L.A.; Bratianu, C.

    1979-01-01

    Boiling flow in a steam generator, a water-cooled reactor, and other multiphase processes can be subject to instabilities. It appears that the most predominant instabilities are the so-called density-wave oscillations. They can cause difficulties for three main reasons; they may induce burnout; they may cause mechanical vibrations of components; and they create system control problems. A comprehensive review is presented of experimental and theoretical studies concerning density-wave oscillations. (author)

  18. Density of liquid Ytterbium

    International Nuclear Information System (INIS)

    Stankus, S.V.; Basin, A.S.

    1983-01-01

    Results are presented for measurements of the density of metallic ytterbium in the liquid state and at the liquid-solid phase transition. Based on the numerical data obtained, the coefficient of thermal expansion βZ of the liquid and the density discontinuity on melting deltarho/sub m/ are calculated. The magnitudes of βZ and deltarho/sub m/ for the heavy lanthanides are compared

  19. Negative Ion Density Fronts

    International Nuclear Information System (INIS)

    Igor Kaganovich

    2000-01-01

    Negative ions tend to stratify in electronegative plasmas with hot electrons (electron temperature Te much larger than ion temperature Ti, Te > Ti ). The boundary separating a plasma containing negative ions, and a plasma, without negative ions, is usually thin, so that the negative ion density falls rapidly to zero-forming a negative ion density front. We review theoretical, experimental and numerical results giving the spatio-temporal evolution of negative ion density fronts during plasma ignition, the steady state, and extinction (afterglow). During plasma ignition, negative ion fronts are the result of the break of smooth plasma density profiles during nonlinear convection. In a steady-state plasma, the fronts are boundary layers with steepening of ion density profiles due to nonlinear convection also. But during plasma extinction, the ion fronts are of a completely different nature. Negative ions diffuse freely in the plasma core (no convection), whereas the negative ion front propagates towards the chamber walls with a nearly constant velocity. The concept of fronts turns out to be very effective in analysis of plasma density profile evolution in strongly non-isothermal plasmas

  20. Locality of correlation in density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Burke, Kieron [Department of Chemistry, University of California, Irvine, California 92697 (United States); Cancio, Antonio [Department of Physics and Astronomy, Ball State University, Muncie, Indiana 47306 (United States); Gould, Tim [Qld Micro- and Nanotechnology Centre, Griffith University, Nathan, Qld 4111 (Australia); Pittalis, Stefano [CNR-Istituto di Nanoscienze, Via Campi 213A, I-41125 Modena (Italy)

    2016-08-07

    The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi (TF) approximation in the non-relativistic semiclassical (or large-Z) limit for all matter, i.e., the kinetic energy becomes local. Exchange also becomes local in this limit. Numerical data on the correlation energy of atoms support the conjecture that this is also true for correlation, but much less relevant to atoms. We illustrate how expansions around a large particle number are equivalent to local density approximations and their strong relevance to density functional approximations. Analyzing highly accurate atomic correlation energies, we show that E{sub C} → −A{sub C} ZlnZ + B{sub C}Z as Z → ∞, where Z is the atomic number, A{sub C} is known, and we estimate B{sub C} to be about 37 mhartree. The local density approximation yields A{sub C} exactly, but a very incorrect value for B{sub C}, showing that the local approximation is less relevant for the correlation alone. This limit is a benchmark for the non-empirical construction of density functional approximations. We conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with B{sub C} a functional of the TF density for the system. The implications for the construction of approximate density functionals are discussed.

  1. Reducing costs by reducing size

    International Nuclear Information System (INIS)

    Hayns, M.R.; Shepherd, J.

    1991-01-01

    The present paper discusses briefly the many factors, including capital cost, which have to be taken into account in determining whether a series of power stations based on a small nuclear plant can be competitive with a series based on traditional large unit sizes giving the guaranteed level of supply. The 320 MWe UK/US Safe Integral Reactor is described as a good example of how the factors discussed can be beneficially incorporated into a design using proven technology. Finally it goes on to illustrate how the overall costs of a generating system can indeed by reduced by use of the 320 MWe Safe Integral Reactor rather than conventional units of around 1200 MWe. (author). 9 figs

  2. Redox Chemistry of Bis(pyrrolyl)pyridine Chromium and Molybdenum Complexes: An Experimental and Density Functional Theoretical Study.

    Science.gov (United States)

    Gowda, Anitha S; Petersen, Jeffrey L; Milsmann, Carsten

    2018-02-19

    The three- and four-membered redox series [Cr( Me PDP) 2 ] z (z = 1-, 2-, 3-) and [Mo( Me PDP) 2 ] z (z = 0, 1-, 2-, 3-) were synthesized to study the redox properties of the pincer ligand Me PDP 2- (H 2 Me PDP = 2,6-bis(5-methyl-3-phenyl-1H-pyrrol-2-yl)pyridine). The monoanionic complexes were characterized by X-ray crystallography, UV/vis/NIR spectroscopy, and magnetic susceptibility measurements. Experimental and density functional theory (DFT) studies are consistent with closed-shell Me PDP 2- ligands and +III oxidation states (d 3 , S = 3/2) for the central metal ions. Cyclic voltammetry established multiple reversible redox processes for [M( Me PDP) 2 ] 1- (M = Cr, Mo), which were further investigated via chemical oxidation and reduction. For molybdenum, one-electron oxidation yielded Mo( Me PDP) 2 which was characterized by X-ray crystallography, UV/vis/NIR, and magnetic susceptibility measurements. The experimental and computational data indicate metal-centered oxidation to a Mo IV complex (d 2 , S = 1) with two Me PDP 2- ligands. In contrast, one- and two-electron reductions were found to be ligand centered resulting in the formation of Me PDP •3- radicals, in which the unpaired electron is predominantly located on the central pyridine ring of the ligand. The presence of ligand radicals was established experimentally by observation of ligand-to-ligand intervalence charge transfer (LLIVCT) bands in the UV/vis/NIR spectra of the dianionic and trianionic complexes and further supported by broken-symmetry DFT calculations. X-ray crystallographic analyses of the one-electron-reduced species [M( Me PDP) 2 ] 2- (S = 1, M = Cr, Mo) established structural indicators for pincer reduction and showed localization of the radical on one of the two pincer ligands. The two-electron-reduced, trianionic complexes (S = 1/2) were characterized by UV/vis/NIR spectroscopy, magnetic susceptibility measurements, and EPR spectroscopy. The electronic structures of the reduced

  3. Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

    Science.gov (United States)

    Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

    2018-06-01

    The restricted excitation subspace approximation is explored as a basis to reduce the memory storage required in linear response time-dependent density functional theory (TDDFT) calculations within the Tamm-Dancoff approximation. It is shown that excluding the core orbitals and up to 70% of the virtual orbitals in the construction of the excitation subspace does not result in significant changes in computed UV/vis spectra for large molecules. The reduced size of the excitation subspace greatly reduces the size of the subspace vectors that need to be stored when using the Davidson procedure to determine the eigenvalues of the TDDFT equations. Furthermore, additional screening of the two-electron integrals in combination with a reduction in the size of the numerical integration grid used in the TDDFT calculation leads to significant computational savings. The use of these approximations represents a simple approach to extend TDDFT to the study of large systems and make the calculations increasingly tractable using modest computing resources.

  4. Exchange-correlation energies of atoms from efficient density functionals: influence of the electron density

    Science.gov (United States)

    Tao, Jianmin; Ye, Lin-Hui; Duan, Yuhua

    2017-12-01

    The primary goal of Kohn-Sham density functional theory is to evaluate the exchange-correlation contribution to electronic properties. However, the accuracy of a density functional can be affected by the electron density. Here we apply the nonempirical Tao-Mo (TM) semilocal functional to study the influence of the electron density on the exchange and correlation energies of atoms and ions, and compare the results with the commonly used nonempirical semilocal functionals local spin-density approximation (LSDA), Perdew-Burke-Ernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and hybrid functional PBE0. We find that the spin-restricted Hartree-Fock density yields the exchange and correlation energies in good agreement with the Optimized Effective Potential method, particularly for spherical atoms and ions. However, the errors of these semilocal and hybrid functionals become larger for self-consistent densities. We further find that the quality of the electron density have greater effect on the exchange-correlation energies of kinetic energy density-dependent meta-GGA functionals TPSS and TM than on those of the LSDA and GGA, and therefore, should have greater influence on the performance of meta-GGA functionals. Finally, we show that the influence of the density quality on PBE0 is slightly reduced, compared to that of PBE, due to the exact mixing.

  5. CRISS power spectral density

    International Nuclear Information System (INIS)

    Vaeth, W.

    1979-04-01

    The correlation of signal components at different frequencies like higher harmonics cannot be detected by a normal power spectral density measurement, since this technique correlates only components at the same frequency. This paper describes a special method for measuring the correlation of two signal components at different frequencies: the CRISS power spectral density. From this new function in frequency analysis, the correlation of two components can be determined quantitatively either they stem from one signal or from two diverse signals. The principle of the method, suitable for the higher harmonics of a signal as well as for any other frequency combinations is shown for the digital frequency analysis technique. Two examples of CRISS power spectral densities demonstrates the operation of the new method. (orig.) [de

  6. High density dispersion fuel

    International Nuclear Information System (INIS)

    Hofman, G.L.

    1996-01-01

    A fuel development campaign that results in an aluminum plate-type fuel of unlimited LEU burnup capability with an uranium loading of 9 grams per cm 3 of meat should be considered an unqualified success. The current worldwide approved and accepted highest loading is 4.8 g cm -3 with U 3 Si 2 as fuel. High-density uranium compounds offer no real density advantage over U 3 Si 2 and have less desirable fabrication and performance characteristics as well. Of the higher-density compounds, U 3 Si has approximately a 30% higher uranium density but the density of the U 6 X compounds would yield the factor 1.5 needed to achieve 9 g cm -3 uranium loading. Unfortunately, irradiation tests proved these peritectic compounds have poor swelling behavior. It is for this reason that the authors are turning to uranium alloys. The reason pure uranium was not seriously considered as a dispersion fuel is mainly due to its high rate of growth and swelling at low temperatures. This problem was solved at least for relatively low burnup application in non-dispersion fuel elements with small additions of Si, Fe, and Al. This so called adjusted uranium has nearly the same density as pure α-uranium and it seems prudent to reconsider this alloy as a dispersant. Further modifications of uranium metal to achieve higher burnup swelling stability involve stabilization of the cubic γ phase at low temperatures where normally α phase exists. Several low neutron capture cross section elements such as Zr, Nb, Ti and Mo accomplish this in various degrees. The challenge is to produce a suitable form of fuel powder and develop a plate fabrication procedure, as well as obtain high burnup capability through irradiation testing

  7. Gap and density theorems

    CERN Document Server

    Levinson, N

    1940-01-01

    A typical gap theorem of the type discussed in the book deals with a set of exponential functions { \\{e^{{{i\\lambda}_n} x}\\} } on an interval of the real line and explores the conditions under which this set generates the entire L_2 space on this interval. A typical gap theorem deals with functions f on the real line such that many Fourier coefficients of f vanish. The main goal of this book is to investigate relations between density and gap theorems and to study various cases where these theorems hold. The author also shows that density- and gap-type theorems are related to various propertie

  8. Nuclear level density

    International Nuclear Information System (INIS)

    Cardoso Junior, J.L.

    1982-10-01

    Experimental data show that the number of nuclear states increases rapidly with increasing excitation energy. The properties of highly excited nuclei are important for many nuclear reactions, mainly those that go via processes of the compound nucleus type. In this case, it is sufficient to know the statistical properties of the nuclear levels. First of them is the function of nuclear levels density. Several theoretical models which describe the level density are presented. The statistical mechanics and a quantum mechanics formalisms as well as semi-empirical results are analysed and discussed. (Author) [pt

  9. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth

    2015-01-01

    We present a new QM/QM/MM-based model for calculating molecular properties and excited states of solute-solvent systems. We denote this new approach the polarizable density embedding (PDE) model and it represents an extension of our previously developed polarizable embedding (PE) strategy. The PDE...... model is a focused computational approach in which a core region of the system studied is represented by a quantum-chemical method, whereas the environment is divided into two other regions: an inner and an outer region. Molecules belonging to the inner region are described by their exact densities...

  10. Holographic magnetisation density waves

    Energy Technology Data Exchange (ETDEWEB)

    Donos, Aristomenis [Centre for Particle Theory and Department of Mathematical Sciences, Durham University,Stockton Road, Durham, DH1 3LE (United Kingdom); Pantelidou, Christiana [Departament de Fisica Quantica i Astrofisica & Institut de Ciencies del Cosmos (ICC),Universitat de Barcelona,Marti i Franques 1, 08028 Barcelona (Spain)

    2016-10-10

    We numerically construct asymptotically AdS black brane solutions of D=4 Einstein theory coupled to a scalar and two U(1) gauge fields. The solutions are holographically dual to d=3 CFTs in a constant external magnetic field along one of the U(1)’s. Below a critical temperature the system’s magnetisation density becomes inhomogeneous, leading to spontaneous formation of current density waves. We find that the transition can be of second order and that the solutions which minimise the free energy locally in the parameter space of solutions have averaged stressed tensor of a perfect fluid.

  11. Asymptotic density and effective negligibility

    Science.gov (United States)

    Astor, Eric P.

    In this thesis, we join the study of asymptotic computability, a project attempting to capture the idea that an algorithm might work correctly in all but a vanishing fraction of cases. In collaboration with Hirschfeldt and Jockusch, broadening the original investigation of Jockusch and Schupp, we introduce dense computation, the weakest notion of asymptotic computability (requiring only that the correct answer is produced on a set of density 1), and effective dense computation, where every computation halts with either the correct answer or (on a set of density 0) a symbol denoting uncertainty. A few results make more precise the relationship between these notions and work already done with Jockusch and Schupp's original definitions of coarse and generic computability. For all four types of asymptotic computation, including generic computation, we demonstrate that non-trivial upper cones have measure 0, building on recent work of Hirschfeldt, Jockusch, Kuyper, and Schupp in which they establish this for coarse computation. Their result transfers to yield a minimal pair for relative coarse computation; we generalize their method and extract a similar result for relative dense computation (and thus for its corresponding reducibility). However, all of these notions of near-computation treat a set as negligible iff it has asymptotic density 0. Noting that this definition is not computably invariant, this produces some failures of intuition and a break with standard expectations in computability theory. For instance, as shown by Hamkins and Miasnikov, the halting problem is (in some formulations) effectively densely computable, even in polynomial time---yet this result appears fragile, as indicated by Rybalov. In independent work, we respond to this by strengthening the approach of Jockusch and Schupp to avoid such phenomena; specifically, we introduce a new notion of intrinsic asymptotic density, invariant under computable permutation, with rich relations to both

  12. A Tryst With Density

    Indian Academy of Sciences (India)

    best known for developing the density functional theory (DFT). This is an extremely ... lem that has become famous in popular culture is that of the planet. Tatooine. Fans of ... the Schrödinger equation (or, if relativistic effects are important, the Dirac .... it supplies a moral justification for one's subsequent endeav- ours along ...

  13. Density in Liquids.

    Science.gov (United States)

    Nesin, Gert; Barrow, Lloyd H.

    1984-01-01

    Describes a fourth-grade unit on density which introduces a concept useful in the study of chemistry and procedures appropriate to the chemistry laboratory. The hands-on activities, which use simple equipment and household substances, are at the level of thinking Piaget describes as concrete operational. (BC)

  14. Destiny from density

    OpenAIRE

    Seewaldt, Victoria L.

    2012-01-01

    The identification of a signalling protein that regulates the accumulation of fat and connective tissue in breasts may help to explain why high mammographic density is linked to breast-cancer risk and may provide a marker for predicting this risk.

  15. Polarizable Density Embedding

    DEFF Research Database (Denmark)

    Reinholdt, Peter; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    We analyze the performance of the polarizable density embedding (PDE) model-a new multiscale computational approach designed for prediction and rationalization of general molecular properties of large and complex systems. We showcase how the PDE model very effectively handles the use of large...

  16. Synergy between pair coupled cluster doubles and pair density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Garza, Alejandro J.; Bulik, Ireneusz W. [Department of Chemistry, Rice University, Houston, Texas 77251-1892 (United States); Henderson, Thomas M. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Scuseria, Gustavo E. [Department of Chemistry and Department of Physics and Astronomy, Rice University, Houston, Texas 77251-1892 (United States); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2015-01-28

    Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

  17. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

    International Nuclear Information System (INIS)

    Zhang, Xing; Herbert, John M.

    2014-01-01

    We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state

  18. Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach

    Energy Technology Data Exchange (ETDEWEB)

    Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Ave., Urbana, Illinois 61801 (United States)

    2015-06-07

    The nuclear-electronic orbital (NEO) approach treats select nuclei quantum mechanically on the same level as the electrons and includes nonadiabatic effects between the electrons and the quantum nuclei. The practical implementation of this approach is challenging due to the significance of electron-nucleus dynamical correlation. Herein, we present a general extension of the previously developed reduced NEO explicitly correlated Hartree-Fock (RXCHF) approach, in which only select electronic orbitals are explicitly correlated to each quantum nuclear orbital via Gaussian-type geminal functions. Approximations of the electronic exchange between the geminal-coupled electronic orbitals and the other electronic orbitals are also explored. This general approach enables computationally tractable yet accurate calculations on molecular systems with quantum protons. The RXCHF method is applied to the hydrogen cyanide (HCN) and FHF{sup −} systems, where the proton and all electrons are treated quantum mechanically. For the HCN system, only the two electronic orbitals associated with the CH covalent bond are geminal-coupled to the proton orbital. For the FHF{sup −} system, only the four electronic orbitals associated with the two FH covalent bonds are geminal-coupled to the proton orbital. For both systems, the RXCHF method produces qualitatively accurate nuclear densities, in contrast to mean field-based NEO approaches. The development and implementation of the RXCHF method provide the framework to perform calculations on systems such as proton-coupled electron transfer reactions, where electron-proton nonadiabatic effects are important.

  19. Periodic subsystem density-functional theory

    International Nuclear Information System (INIS)

    Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

    2014-01-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn–Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed

  20. Periodic subsystem density-functional theory

    Science.gov (United States)

    Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

    2014-11-01

    By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem Density Functional Theory (DFT) has recently emerged as a powerful tool for reducing the computational scaling of Kohn-Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and other crystalline solids have been outside the applicability of FDE, mostly because of the lack of a periodic FDE implementation. To fill this gap, in this work we aim at extending FDE to treat subsystems of molecular and periodic character. This goal is achieved by a dual approach. On one side, the development of a theoretical framework for periodic subsystem DFT. On the other, the realization of the method into a parallel computer code. We find that periodic FDE is capable of reproducing total electron densities and (to a lesser extent) also interaction energies of molecular systems weakly interacting with metallic surfaces. In the pilot calculations considered, we find that FDE fails in those cases where there is appreciable density overlap between the subsystems. Conversely, we find FDE to be in semiquantitative agreement with Kohn-Sham DFT when the inter-subsystem density overlap is low. We also conclude that to make FDE a suitable method for describing molecular adsorption at surfaces, kinetic energy density functionals that go beyond the GGA level must be employed.

  1. Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search

    Science.gov (United States)

    Liang, Wenkel; Isborn, Christine M.; Li, Xiaosong

    2009-11-01

    The calculation of doubly excited states is one of the major problems plaguing the modern day excited state workhorse methodology of linear response time dependent Hartree-Fock (TDHF) and density function theory (TDDFT). We have previously shown that the use of a resonantly tuned field within real-time TDHF and TDDFT is able to simultaneously excite both the α and β electrons to achieve the two-electron excited states of minimal basis H2 and HeH+ [C. M. Isborn and X. Li, J. Chem. Phys. 129, 204107 (2008)]. We now extend this method to many electron systems with the use of our Car-Parrinello density matrix search (CP-DMS) with a first-principles fictitious mass method for wave function optimization [X. Li, C. L. Moss, W. Liang, and Y. Feng, J. Chem. Phys. 130, 234115 (2009)]. Real-time TDHF/TDDFT is used during the application of the laser field perturbation, driving the electron density toward the doubly excited state. The CP-DMS method then converges the density to the nearest stationary state. We present these stationary state doubly excited state energies and properties at the HF and DFT levels for H2, HeH+, lithium hydride, ethylene, and butadiene.

  2. Anisotropic Density Estimation in Global Illumination

    DEFF Research Database (Denmark)

    Schjøth, Lars

    2009-01-01

    Density estimation employed in multi-pass global illumination algorithms gives cause to a trade-off problem between bias and noise. The problem is seen most evident as blurring of strong illumination features. This thesis addresses the problem, presenting four methods that reduce both noise...

  3. Quantal density functional theory

    CERN Document Server

    Sahni, Viraht

    2016-01-01

    This book deals with quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The treated time-independent QDFT constitutes a special case. In the 2nd edition, the theory is extended to include the presence of external magnetostatic fields. The theory is a description of matter based on the ‘quantal Newtonian’ first and second laws which is in terms of “classical” fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of electron correlations due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, correlation-current-density, and correlation-magnetic effects. The book further describes Schrödinger theory from the new physical perspective of fields and quantal sources. It also describes traditional Hohenberg-Kohn-Sham DFT, and explains via QDFT the physics underlying the various energy functionals and functional derivatives o...

  4. Discrete density of states

    International Nuclear Information System (INIS)

    Aydin, Alhun; Sisman, Altug

    2016-01-01

    By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic. - Highlights: • Discrete density of states considering minimum energy difference is proposed. • Analytical DOS and NOS formulas based on Weyl conjecture are given. • Discrete DOS and NOS functions are examined for various dimensions. • Relative errors of analytical formulas are much better than the conventional ones.

  5. Discrete density of states

    Energy Technology Data Exchange (ETDEWEB)

    Aydin, Alhun; Sisman, Altug, E-mail: sismanal@itu.edu.tr

    2016-03-22

    By considering the quantum-mechanically minimum allowable energy interval, we exactly count number of states (NOS) and introduce discrete density of states (DOS) concept for a particle in a box for various dimensions. Expressions for bounded and unbounded continua are analytically recovered from discrete ones. Even though substantial fluctuations prevail in discrete DOS, they're almost completely flattened out after summation or integration operation. It's seen that relative errors of analytical expressions of bounded/unbounded continua rapidly decrease for high NOS values (weak confinement or high energy conditions), while the proposed analytical expressions based on Weyl's conjecture always preserve their lower error characteristic. - Highlights: • Discrete density of states considering minimum energy difference is proposed. • Analytical DOS and NOS formulas based on Weyl conjecture are given. • Discrete DOS and NOS functions are examined for various dimensions. • Relative errors of analytical formulas are much better than the conventional ones.

  6. Density dependent effective interactions

    International Nuclear Information System (INIS)

    Dortmans, P.J.; Amos, K.

    1994-01-01

    An effective nucleon-nucleon interaction is defined by an optimal fit to select on-and half-off-of-the-energy shell t-and g-matrices determined by solutions of the Lippmann-Schwinger and Brueckner-Bethe-Goldstone equations with the Paris nucleon-nucleon interaction as input. As such, it is seen to better reproduce the interaction on which it is based than other commonly used density dependent effective interactions. The new (medium modified) effective interaction when folded with appropriate density matrices, has been used to define proton- 12 C and proton- 16 O optical potentials. With them elastic scattering data are well fit and the medium effects identifiable. 23 refs., 8 figs

  7. Variable Kernel Density Estimation

    OpenAIRE

    Terrell, George R.; Scott, David W.

    1992-01-01

    We investigate some of the possibilities for improvement of univariate and multivariate kernel density estimates by varying the window over the domain of estimation, pointwise and globally. Two general approaches are to vary the window width by the point of estimation and by point of the sample observation. The first possibility is shown to be of little efficacy in one variable. In particular, nearest-neighbor estimators in all versions perform poorly in one and two dimensions, but begin to b...

  8. Density oscillations within hadrons

    International Nuclear Information System (INIS)

    Arnold, R.; Barshay, S.

    1976-01-01

    In models of extended hadrons, in which small bits of matter carrying charge and effective mass exist confined within a medium, oscillations in the matter density may occur. A way of investigating this possibility experimentally in high-energy hadron-hadron elastic diffraction scattering is suggested, and the effect is illustrated by examining some existing data which might be relevant to the question [fr

  9. Initial density affects biomass – density and allometric relationships in self-thinning populations of Fagopyrum esculentum

    DEFF Research Database (Denmark)

    Li, Lei; Weiner, Jacob; Zhou, Daowei

    2013-01-01

    and the biomass–density trajectory, we grew Fagopyrum esculentum populations at three high densities and measured shoot biomass, density and the height and diameter of individual plants at six harvests. * Initial density did not affect the slope of the log biomass–log density relationship, but there was a clear...... by the biomass density: the relationship between mass and volume. Initial density could affect this by altering allometric growth in a way that influences architectural compactness. An alternative hypothesis is that competition at higher initial density is more size symmetric, which has been shown to reduce...

  10. Toward a Redefinition of Density

    Science.gov (United States)

    Rapoport, Amos

    1975-01-01

    This paper suggests that in addition to the recent work indicating that crowding is a subjective phenomenon, an adequate definition of density must also include a subjective component since density is a complex phenomenon in itself. Included is a discussion of both physical density and perceived density. (Author/MA)

  11. Density measures and additive property

    OpenAIRE

    Kunisada, Ryoichi

    2015-01-01

    We deal with finitely additive measures defined on all subsets of natural numbers which extend the asymptotic density (density measures). We consider a class of density measures which are constructed from free ultrafilters on natural numbers and study a certain additivity property of such density measures.

  12. Intrinsic Density Matrices of the Nuclear Shell Model

    International Nuclear Information System (INIS)

    Deveikis, A.; Kamuntavichius, G.

    1996-01-01

    A new method for calculation of shell model intrinsic density matrices, defined as two-particle density matrices integrated over the centre-of-mass position vector of two last particles and complemented with isospin variables, has been developed. The intrinsic density matrices obtained are completely antisymmetric, translation-invariant, and do not employ a group-theoretical classification of antisymmetric states. They are used for exact realistic density matrix expansion within the framework of the reduced Hamiltonian method. The procedures based on precise arithmetic for calculation of the intrinsic density matrices that involve no numerical diagonalization or orthogonalization have been developed and implemented in the computer code. (author). 11 refs., 2 tabs

  13. Density Distribution Sunflower Plots

    Directory of Open Access Journals (Sweden)

    William D. Dupont

    2003-01-01

    Full Text Available Density distribution sunflower plots are used to display high-density bivariate data. They are useful for data where a conventional scatter plot is difficult to read due to overstriking of the plot symbol. The x-y plane is subdivided into a lattice of regular hexagonal bins of width w specified by the user. The user also specifies the values of l, d, and k that affect the plot as follows. Individual observations are plotted when there are less than l observations per bin as in a conventional scatter plot. Each bin with from l to d observations contains a light sunflower. Other bins contain a dark sunflower. In a light sunflower each petal represents one observation. In a dark sunflower, each petal represents k observations. (A dark sunflower with p petals represents between /2-pk k and /2+pk k observations. The user can control the sizes and colors of the sunflowers. By selecting appropriate colors and sizes for the light and dark sunflowers, plots can be obtained that give both the overall sense of the data density distribution as well as the number of data points in any given region. The use of this graphic is illustrated with data from the Framingham Heart Study. A documented Stata program, called sunflower, is available to draw these graphs. It can be downloaded from the Statistical Software Components archive at http://ideas.repec.org/c/boc/bocode/s430201.html . (Journal of Statistical Software 2003; 8 (3: 1-5. Posted at http://www.jstatsoft.org/index.php?vol=8 .

  14. Air shower density spectrum

    International Nuclear Information System (INIS)

    Porter, M.R.; Foster, J.M.; Hodson, A.L.; Hazen, W.E.; Hendel, A.Z.; Bull, R.M.

    1982-01-01

    Measurements of the differential local density spectrum have been made using a 1 m 2 discharge chamber mounted in the Leeds discharge chamber array. The results are fitted to a power law of the form h(δ)dδ = kδsup(-ν)dδ, where ν=2.47+-0.04; k=0.21 s - 1 , for 7 m - 2 - 2 ; ν=2.90+-0.22; k=2.18 s - 1 , for δ > 200 m - 2 . Details of the measurement techniques are given with particular reference to the treatment of closely-spaced discharges. A comparison of these results with previous experiments using different techniques is made

  15. Quantum Crystallography: Density Matrix-Density Functional Theory and the X-Ray Diffraction Experiment

    Science.gov (United States)

    Soirat, Arnaud J. A.

    Density Matrix Theory is a Quantum Mechanical formalism in which the wavefunction is eliminated and its role taken over by reduced density matrices. The interest of this is that, it allows one, in principle, to calculate any electronic property of a physical system, without having to solve the Schrodinger equation, using only two entities much simpler than an N-body wavefunction: first and second -order reduced density matrices. In practice, though, this very promising possibility faces the tremendous theoretical problem of N-representability, which has been solved for the former, but, until now, voids any hope of theoretically determining the latter. However, it has been shown that single determinant reduced density matrices of any order may be recovered from coherent X-ray diffraction data, if one provides a proper Quantum Mechanical description of the Crystallography experiment. A deeper investigation of this method is the purpose of this work, where we, first, further study the calculation of X-ray reduced density matrices N-representable by a single Slater determinant. In this context, we independently derive necessary and sufficient conditions for the uniqueness of the method. We then show how to account for electron correlation in this model. For the first time, indeed, we derive highly accurate, yet practical, density matrices approximately N-representable by correlated-determinant wavefunctions. The interest of such a result lies in the Quantum Mechanical validity of these density matrices, their property of being entirely obtainable from X-ray coherent diffraction data, their very high accuracy conferred by this known property of the N-representing wavefunction, as well as their definition as explicit functionals of the density. All of these properties are finally used in both a theoretical and a numerical application: in the former, we show that these density matrices may be used in the context of Density Functional Theory to highly accurately determine

  16. Measurement of loose powder density

    International Nuclear Information System (INIS)

    Akhtar, S.; Ali, A.; Haider, A.; Farooque, M.

    2011-01-01

    Powder metallurgy is a conventional technique for making engineering articles from powders. Main objective is to produce final products with the highest possible uniform density, which depends on the initial loose powder characteristics. Producing, handling, characterizing and compacting materials in loose powder form are part of the manufacturing processes. Density of loose metallic or ceramic powder is an important parameter for die design. Loose powder density is required for calculating the exact mass of powder to fill the die cavity for producing intended green density of the powder compact. To fulfill this requirement of powder metallurgical processing, a loose powder density meter as per ASTM standards is designed and fabricated for measurement of density. The density of free flowing metallic powders can be determined using Hall flow meter funnel and density cup of 25 cm/sup 3/ volume. Density of metal powders like cobalt, manganese, spherical bronze and pure iron is measured and results are obtained with 99.9% accuracy. (author)

  17. Density functional theory: Foundations reviewed

    Energy Technology Data Exchange (ETDEWEB)

    Kryachko, Eugene S., E-mail: eugene.kryachko@ulg.ac.be [Bogolyubov Institute for Theoretical Physics, Kiev, 03680 (Ukraine); Ludeña, Eduardo V., E-mail: popluabe@yahoo.es [Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A (Venezuela, Bolivarian Republic of); Prometheus Program, Senescyt (Ecuador); Grupo Ecuatoriano para el Estudio Experimental y Teórico de Nanosistemas, GETNano, USFQ, N104-E, Quito (Ecuador); Escuela Politécnica Superior del Litoral, ESPOL, Guayaquil (Ecuador)

    2014-11-10

    Guided by the above motto (quotation), we review a broad range of issues lying at the foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in our everyday computational study of atoms and molecules, solids and nano-materials, and which lies at the heart of modern many-body computational technologies. The key goal is to demonstrate that there are definitely the ways to improve DFT. We start by considering DFT in the larger context provided by reduced density matrix theory (RDMT) and natural orbital functional theory (NOFT), and examine the implications that N-representability conditions on the second-order reduced density matrix (2-RDM) have not only on RDMT and NOFT but, also, by extension, on the functionals of DFT. This examination is timely in view of the fact that necessary and sufficient N-representability conditions on the 2-RDM have recently been attained. In the second place, we review some problems appearing in the original formulation of the first Hohenberg–Kohn theorem which is still a subject of some controversy. In this vein we recall Lieb’s comment on this proof and the extension to this proof given by Pino et al. (2009), and in this context examine the conditions that must be met in order that the one-to-one correspondence between ground-state densities and external potentials remains valid for finite subspaces (namely, the subspaces where all Kohn–Sham solutions are obtained in practical applications). We also consider the issue of whether the Kohn–Sham equations can be derived from basic principles or whether they are postulated. We examine this problem in relation to ab initio DFT. The possibility of postulating arbitrary Kohn–Sham-type equations, where the effective potential is by definition some arbitrary mixture of local and non-local terms, is discussed. We also deal with the issue of whether there exists a universal functional, or whether one should advocate instead the construction of problem

  18. Gluon density in nuclei

    International Nuclear Information System (INIS)

    Ayala, A.L.

    1996-01-01

    In this talk we present our detailed study (theory and numbers) on the shadowing corrections to the gluon structure functions for nuclei. Starting from rather controversial information on the nucleon structure function which is originated by the recent HERA data, we develop the Glauber approach for the gluon density in a nucleus based on Mueller formula and estimate the value of the shadowing corrections in this case. Then we calculate the first corrections to the Glauber approach and show that these corrections are big. Based on this practical observation we suggest the new evolution equation which takes into account the shadowing corrections and solve it. We hope to convince you that the new evolution equation gives a good theoretical tool to treat the shadowing corrections for the gluons density in a nucleus and, therefore, it is able to provide the theoretically reliable initial conditions for the time evolution of the nucleus-nucleus cascade. The initial conditions should be fixed both theoretically and phenomenologically before to attack such complicated problems as the mixture of hard and soft processes in nucleus-nucleus interactions at high energy or the theoretically reliable approach to hadron or/and parton cascades for high energy nucleus-nucleus interaction. 35 refs., 24 figs., 1 tab

  19. Postmortem validation of breast density using dual-energy mammography

    OpenAIRE

    Molloi, Sabee; Ducote, Justin L.; Ding, Huanjun; Feig, Stephen A.

    2014-01-01

    Purpose: Mammographic density has been shown to be an indicator of breast cancer risk and also reduces the sensitivity of screening mammography. Currently, there is no accepted standard for measuring breast density. Dual energy mammography has been proposed as a technique for accurate measurement of breast density. The purpose of this study is to validate its accuracy in postmortem breasts and compare it with other existing techniques. Methods: Forty postmortem breasts were imaged using a dua...

  20. Quantities Ts[n] and Tc[n] in density-functional theory

    International Nuclear Information System (INIS)

    Zhao, Q.; Parr, R.G.

    1992-01-01

    Levy's constrained-search procedure [Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)] is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies T s and T c , for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H - through F 7+ and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density

  1. Statistical density of nuclear excited states

    Directory of Open Access Journals (Sweden)

    V. M. Kolomietz

    2015-10-01

    Full Text Available A semi-classical approximation is applied to the calculations of single-particle and statistical level densities in excited nuclei. Landau's conception of quasi-particles with the nucleon effective mass m* < m is used. The approach provides the correct description of the continuum contribution to the level density for realistic finite-depth potentials. It is shown that the continuum states does not affect significantly the thermodynamic calculations for sufficiently small temperatures T ≤ 1 MeV but reduce strongly the results for the excitation energy at high temperatures. By use of standard Woods - Saxon potential and nucleon effective mass m* = 0.7m the A-dependency of the statistical level density parameter K was evaluated in a good qualitative agreement with experimental data.

  2. Anomalous evolution of Ar metastable density with electron density in high density Ar discharge

    International Nuclear Information System (INIS)

    Park, Min; Chang, Hong-Young; You, Shin-Jae; Kim, Jung-Hyung; Shin, Yong-Hyeon

    2011-01-01

    Recently, an anomalous evolution of argon metastable density with plasma discharge power (electron density) was reported [A. M. Daltrini, S. A. Moshkalev, T. J. Morgan, R. B. Piejak, and W. G. Graham, Appl. Phys. Lett. 92, 061504 (2008)]. Although the importance of the metastable atom and its density has been reported in a lot of literature, however, a basic physics behind the anomalous evolution of metastable density has not been clearly understood yet. In this study, we investigated a simple global model to elucidate the underlying physics of the anomalous evolution of argon metastable density with the electron density. On the basis of the proposed simple model, we reproduced the anomalous evolution of the metastable density and disclosed the detailed physics for the anomalous result. Drastic changes of dominant mechanisms for the population and depopulation processes of Ar metastable atoms with electron density, which take place even in relatively low electron density regime, is the clue to understand the result.

  3. The influence of population density and duration of breeding on ...

    African Journals Online (AJOL)

    USER

    2010-07-12

    Jul 12, 2010 ... profitability could be more advantageous if the increased population density goes up to 16 birds per m2; or the ... addition, increased population density of broiler chickens reduces the body weight .... and labor costs. The main ...

  4. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    Science.gov (United States)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  5. Electronic structure of the Fe2 molecule in the local-spin-density approximation

    International Nuclear Information System (INIS)

    Dhar, S.; Kestner, N.R.

    1988-01-01

    Ab initio self-consistent all-electron spin-polarized calculations have been performed for the ground-state properties of the Fe 2 molecule using the local-spin-density approximation. A Gaussian orbital basis is employed and all the two-electron integrals are evaluated analytically. The matrix elements of the exchange-correlation potential are computed numerically. The total energy, the binding energy, the equilibrium distance, vibrational frequency, and the ground-state configurations are reported and compared with other calculations and experimental results

  6. Density functional theory

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

    This chapter gives an introduction to first-principles electronic structure calculations based on the density functional theory (DFT). Electronic structure calculations have a crucial importance in the multi-scale modelling scheme of materials: not only do they enable one to accurately determine physical and chemical properties of materials, they also provide data for the adjustment of parameters (or potentials) in higher-scale methods such as classical molecular dynamics, kinetic Monte Carlo, cluster dynamics, etc. Most of the properties of a solid depend on the behaviour of its electrons, and in order to model or predict them it is necessary to have an accurate method to compute the electronic structure. DFT is based on quantum theory and does not make use of any adjustable or empirical parameter: the only input data are the atomic number of the constituent atoms and some initial structural information. The complicated many-body problem of interacting electrons is replaced by an equivalent single electron problem, in which each electron is moving in an effective potential. DFT has been successfully applied to the determination of structural or dynamical properties (lattice structure, charge density, magnetisation, phonon spectra, etc.) of a wide variety of solids. Its efficiency was acknowledged by the attribution of the Nobel Prize in Chemistry in 1998 to one of its authors, Walter Kohn. A particular attention is given in this chapter to the ability of DFT to model the physical properties of nuclear materials such as actinide compounds. The specificities of the 5f electrons of actinides will be presented, i.e., their more or less high degree of localisation around the nuclei and correlations. The limitations of the DFT to treat the strong 5f correlations are one of the main issues for the DFT modelling of nuclear fuels. Various methods that exist to better treat strongly correlated materials will finally be presented. (author)

  7. Novel Therapies Focused on the High-Density Lipoprotein Particle

    NARCIS (Netherlands)

    van Capelleveen, Julian C.; Brewer, H. Bryan; Kastelein, John J. P.; Hovingh, G. Kees

    2014-01-01

    Cardiovascular disease (CVD) remains a major burden for morbidity and mortality in the general population, despite current efficacious low-density lipoprotein-cholesterol-lowering therapies. Consequently, novel therapies are required to reduce this residual risk. Prospective epidemiological studies

  8. Density measurement verification for hot mix asphalt concrete pavement construction.

    Science.gov (United States)

    2010-06-01

    Oregon Department of Transportation (ODOT) requires a minimum density for the construction of dense-graded hot mix asphalt concrete (HMAC) pavements to ensure the likelihood that the pavement will not experience distresses that reduce the expected se...

  9. Density measurement verification for hot mixed asphalt concrete pavement construction.

    Science.gov (United States)

    2010-06-01

    Oregon Department of Transportation (ODOT) requires a minimum density for the construction of dense-graded hot mix asphalt concrete (HMAC) pavements to ensure the likelihood that the pavement will not experience distresses that reduce the expected se...

  10. Hormonal Determinants of Mammographic Density

    National Research Council Canada - National Science Library

    Simpson, Jennifer K; Modugno, Francemary; Weissfeld, Joel L; Kuller, Lewis; Vogel, Victor; Constantino, Joseph P

    2005-01-01

    .... However, not all women on HRT will experience an increase in breast density. We propose a novel hypothesis to explain in part the individual variability in breast density seen among women on HRT...

  11. Density limit in ASDEX discharges with peaked density profiles

    International Nuclear Information System (INIS)

    Staebler, A.; Niedermeyer, H.; Loch, R.; Mertens, V.; Mueller, E.R.; Soeldner, F.X.; Wagner, F.

    1989-01-01

    Results concerning the density limit in OH and NI-heated ASDEX discharges with the usually observed broad density profiles have been reported earlier: In ohmic discharges with high q a (q-cylindrical is used throughout this paper) the Murakami parameter (n e R/B t ) is a good scaling parameter. At the high densities edge cooling is observed causing the plasma to shrink until an m=2-instability terminates the discharge. When approaching q a =2 the density limit is no longer proportional to I p ; a minimum exists in n e,max (q a ) at q a ∼2.15. With NI-heating the density limit increases less than proportional to the heating power; the behaviour during the pre-disruptive phase is rather similar to the one of OH discharges. There are specific operating regimes on ASDEX leading to discharges with strongly peaked density profiles: the improved ohmic confinement regime, counter neutral injection, and multipellet injection. These regimes are characterized by enhanced energy and particle confinement. The operational limit in density for these discharges is, therefore, of great interest having furthermore in mind that high central densities are favourable in achieving high fusion yields. In addition, further insight into the mechanisms of the density limit observed in tokamaks may be obtained by comparing plasmas with rather different density profiles at their maximum attainable densities. 7 refs., 2 figs

  12. High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum

    International Nuclear Information System (INIS)

    Amendt, Peter; Ho, Darwin D.; Jones, Ogden S.

    2015-01-01

    A recent low gas-fill density (0.6 mg/cc 4 He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc 4 He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth

  13. High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum

    Science.gov (United States)

    Amendt, Peter; Ho, Darwin D.; Jones, Ogden S.

    2015-04-01

    A recent low gas-fill density (0.6 mg/cc 4He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc 4He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.

  14. High-density carbon ablator ignition path with low-density gas-filled rugby hohlraum

    Energy Technology Data Exchange (ETDEWEB)

    Amendt, Peter; Ho, Darwin D.; Jones, Ogden S. [Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

    2015-04-15

    A recent low gas-fill density (0.6 mg/cc {sup 4}He) cylindrical hohlraum experiment on the National Ignition Facility has shown high laser-coupling efficiency (>96%), reduced phenomenological laser drive corrections, and improved high-density carbon capsule implosion symmetry [Jones et al., Bull. Am. Phys. Soc. 59(15), 66 (2014)]. In this Letter, an ignition design using a large rugby-shaped hohlraum [Amendt et al., Phys. Plasmas 21, 112703 (2014)] for high energetics efficiency and symmetry control with the same low gas-fill density (0.6 mg/cc {sup 4}He) is developed as a potentially robust platform for demonstrating thermonuclear burn. The companion high-density carbon capsule for this hohlraum design is driven by an adiabat-shaped [Betti et al., Phys. Plasmas 9, 2277 (2002)] 4-shock drive profile for robust high gain (>10) 1-D ignition performance and large margin to 2-D perturbation growth.

  15. Japanese quail performance under different stocking densities

    International Nuclear Information System (INIS)

    Fahmy, M.O.; EL-Faramawy, A.A.

    2004-01-01

    This experiment was conducted with Japanese quails at the poultry production farm (Poultry Research Unite, Nuclear Research Center, AEA, Inshas, Egypt) to determine the effects of stocking density on the growth, carcass composition, feed conversion, feed efficiency, corticosterone level, immune response and profit potential. A total of 924 Japanese quail chicks were brooded at 2 weeks of age in batteries at 44, 88 and 176 birds / m2 each of 3 replicates. Chicks brooded at 44 and 88 bird / m2 were grew significantly (P<0.05) during the experimental period more than those brooded at 176 bird/m2. Increasing birds density was associated with significant (P<0.05) increase in serum corticosterone level, carcass protein percent, live body weight per m2 and monetary returns. Carcass fat percent and immune response were reduced sharply with increasing quail stocking density. On the other hand, feed conversion was reduced, while feed efficiency was improved (P<0.05) by increasing quail stocking density

  16. Force-balance and differential equation for the ground-state electron density in atoms and molecules

    International Nuclear Information System (INIS)

    Amovilli, C.; March, N.H.; Gal, T.; Nagy, A.

    2000-01-01

    Holas and March (1995) established a force-balance equation from the many-electron Schroedinger equation. Here, the authors propose this as a basis for the construction of a (usually approximate) differential equation for the ground-state electron density. By way of example they present the simple case of two-electron systems with different external potentials but with weak electron-electron Coulomb repulsion λe 2 /r 12 . In this case first-order Rayleigh-Schroedinger (RS) perturbation theory of the ground-state wave function is known to lead to a compact expression for the first-order density matrix γ(r,rprime) in terms of its diagonal density ρ(r) and the density corresponding to λ = 0. This result allows the force-balance equation to be written as a third-order linear, differential homogeneous equation for the ground-state electron density ρ(r). The example of the two-electron Hookean atom is treated: For this case one can also transcend the first-order RS perturbation theory and get exact results for discrete choices of force constants (external potential)

  17. Box-particle probability hypothesis density filtering

    OpenAIRE

    Schikora, M.; Gning, A.; Mihaylova, L.; Cremers, D.; Koch, W.

    2014-01-01

    This paper develops a novel approach for multitarget tracking, called box-particle probability hypothesis density filter (box-PHD filter). The approach is able to track multiple targets and estimates the unknown number of targets. Furthermore, it is capable of dealing with three sources of uncertainty: stochastic, set-theoretic, and data association uncertainty. The box-PHD filter reduces the number of particles significantly, which improves the runtime considerably. The small number of box-p...

  18. Minimum degree and density of binary sequences

    DEFF Research Database (Denmark)

    Brandt, Stephan; Müttel, J.; Rautenbach, D.

    2010-01-01

    For d,k∈N with k ≤ 2d, let g(d,k) denote the infimum density of binary sequences (x)∈{0,1} which satisfy the minimum degree condition σ(x+) ≥ k for all i∈Z with xi=1. We reduce the problem of computing g(d,k) to a combinatorial problem related to the generalized k-girth of a graph G which...

  19. Smoothing densities under shape constraints

    OpenAIRE

    Davies, Paul Laurie; Meise, Monika

    2009-01-01

    In Davies and Kovac (2004) the taut string method was proposed for calculating a density which is consistent with the data and has the minimum number of peaks. The main disadvantage of the taut string density is that it is piecewise constant. In this paper a procedure is presented which gives a smoother density by minimizing the total variation of a derivative of the density subject to the number, positions and heights of the local extreme values obtained from the taut string density. 2...

  20. Thermospheric density and satellite drag modeling

    Science.gov (United States)

    Mehta, Piyush Mukesh

    The United States depends heavily on its space infrastructure for a vast number of commercial and military applications. Space Situational Awareness (SSA) and Threat Assessment require maintaining accurate knowledge of the orbits of resident space objects (RSOs) and the associated uncertainties. Atmospheric drag is the largest source of uncertainty for low-perigee RSOs. The uncertainty stems from inaccurate modeling of neutral atmospheric mass density and inaccurate modeling of the interaction between the atmosphere and the RSO. In order to reduce the uncertainty in drag modeling, both atmospheric density and drag coefficient (CD) models need to be improved. Early atmospheric density models were developed from orbital drag data or observations of a few early compact satellites. To simplify calculations, densities derived from orbit data used a fixed CD value of 2.2 measured in a laboratory using clean surfaces. Measurements from pressure gauges obtained in the early 1990s have confirmed the adsorption of atomic oxygen on satellite surfaces. The varying levels of adsorbed oxygen along with the constantly changing atmospheric conditions cause large variations in CD with altitude and along the orbit of the satellite. Therefore, the use of a fixed CD in early development has resulted in large biases in atmospheric density models. A technique for generating corrections to empirical density models using precision orbit ephemerides (POE) as measurements in an optimal orbit determination process was recently developed. The process generates simultaneous corrections to the atmospheric density and ballistic coefficient (BC) by modeling the corrections as statistical exponentially decaying Gauss-Markov processes. The technique has been successfully implemented in generating density corrections using the CHAMP and GRACE satellites. This work examines the effectiveness, specifically the transfer of density models errors into BC estimates, of the technique using the CHAMP and

  1. High density hydrogen research

    International Nuclear Information System (INIS)

    Hawke, R.S.

    1977-01-01

    The interest in the properties of very dense hydrogen is prompted by its abundance in Saturn and Jupiter and its importance in laser fusion studies. Furthermore, it has been proposed that the metallic form of hydrogen may be a superconductor at relatively high temperatures and/or exist in a metastable phase at ambient pressure. For ten years or more, laboratories have been developing the techniques to study hydrogen in the megabar region (1 megabar = 100 GPa). Three major approaches to study dense hydrogen experimentally have been used, static presses, shockwave compression, and magnetic compression. Static tchniques have crossed the megabar threshold in stiff materials but have not yet been convincingly successful in very compressible hydrogen. Single and double shockwave techniques have improved the precision of the pressure, volume, temperature Equation of State (EOS) of molecular hydrogen (deuterium) up to near 1 Mbar. Multiple shockwave and magnetic techniques have compressed hydrogen to several megabars and densities in the range of the metallic phase. The net result is that hydrogen becomes conducting at a pressure between 2 and 4 megabars. Hence, the possibility of making a significant amount of hydrogen into a metal in a static press remains a formidable challenge. The success of such experiments will hopefully answer the questions about hydrogen's metallic vs. conducting molecular phase, superconductivity, and metastability. 4 figures, 15 references

  2. Fingerprint-based structure retrieval using electron density.

    Science.gov (United States)

    Yin, Shuangye; Dokholyan, Nikolay V

    2011-03-01

    We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

  3. Absolute total and one- and two-electron transfer cross sections for Arq+ (8≤q≤16) on He and H2 at 2.3q keV

    International Nuclear Information System (INIS)

    Vancura, J.; Marchetti, V.J.; Perotti, J.J.; Kostroun, V.O.

    1993-01-01

    Absolute values for the total and one- and two-electron transfer cross sections for Ar q+ ions (8≤q≤16) colliding with helium and molecular hydrogen at 2.3q keV laboratory energy were measured by the growth-rate method. The He and H 2 total cross sections as a function of Ar-projectile L-shell occupation number increase monotonically from Ar 8+ , 2p shell full, to Ar 16+ , 2s shell empty. The H 2 one-electron capture cross section scales approximately as [E IP (He)/E IP (H 2 )] 2 times the corresponding He cross section, but the shapes of the two cross sections differ in detail. The Ar q+ ions were produced by the Cornell superconducting-solenoid, cryogenic electron-beam ion source (CEBIS) and extracted at 2.3 kV. Selected charge states traversed a gas cell, after which they were detected and charge-state analyzed by the energy-retardation method and by a π/ √2 cylindrical electrostatic analyzer. The target-gas pressure in the cell was measured directly by the orifice-flow method used for absolute-pressure gauge calibration. The overall error in the Ar q+ on H 2 cross-section measurements is ±10%, and ±15% in the He measurements

  4. Density limit experiments on FTU

    International Nuclear Information System (INIS)

    Pucella, G.; Tudisco, O.; Apicella, M.L.; Apruzzese, G.; Artaserse, G.; Belli, F.; Boncagni, L.; Botrugno, A.; Buratti, P.; Calabrò, G.; Castaldo, C.; Cianfarani, C.; Cocilovo, V.; Dimatteo, L.; Esposito, B.; Frigione, D.; Gabellieri, L.; Giovannozzi, E.; Bin, W.; Granucci, G.

    2013-01-01

    One of the main problems in tokamak fusion devices concerns the capability to operate at a high plasma density, which is observed to be limited by the appearance of catastrophic events causing loss of plasma confinement. The commonly used empirical scaling law for the density limit is the Greenwald limit, predicting that the maximum achievable line-averaged density along a central chord depends only on the average plasma current density. However, the Greenwald density limit has been exceeded in tokamak experiments in the case of peaked density profiles, indicating that the edge density is the real parameter responsible for the density limit. Recently, it has been shown on the Frascati Tokamak Upgrade (FTU) that the Greenwald density limit is exceeded in gas-fuelled discharges with a high value of the edge safety factor. In order to understand this behaviour, dedicated density limit experiments were performed on FTU, in which the high density domain was explored in a wide range of values of plasma current (I p = 500–900 kA) and toroidal magnetic field (B T = 4–8 T). These experiments confirm the edge nature of the density limit, as a Greenwald-like scaling holds for the maximum achievable line-averaged density along a peripheral chord passing at r/a ≃ 4/5. On the other hand, the maximum achievable line-averaged density along a central chord does not depend on the average plasma current density and essentially depends on the toroidal magnetic field only. This behaviour is explained in terms of density profile peaking in the high density domain, with a peaking factor at the disruption depending on the edge safety factor. The possibility that the MARFE (multifaced asymmetric radiation from the edge) phenomenon is the cause of the peaking has been considered, with the MARFE believed to form a channel for the penetration of the neutral particles into deeper layers of the plasma. Finally, the magnetohydrodynamic (MHD) analysis has shown that also the central line

  5. Resolvability of regional density structure

    Science.gov (United States)

    Plonka, A.; Fichtner, A.

    2016-12-01

    Lateral density variations are the source of mass transport in the Earth at all scales, acting as drivers of convectivemotion. However, the density structure of the Earth remains largely unknown since classic seismic observables and gravityprovide only weak constraints with strong trade-offs. Current density models are therefore often based on velocity scaling,making strong assumptions on the origin of structural heterogeneities, which may not necessarily be correct. Our goal is to assessif 3D density structure may be resolvable with emerging full-waveform inversion techniques. We have previously quantified the impact of regional-scale crustal density structure on seismic waveforms with the conclusion that reasonably sized density variations within thecrust can leave a strong imprint on both travel times and amplitudes, and, while this can produce significant biases in velocity and Q estimates, the seismic waveform inversion for density may become feasible. In this study we performprincipal component analyses of sensitivity kernels for P velocity, S velocity, and density. This is intended to establish theextent to which these kernels are linearly independent, i.e. the extent to which the different parameters may be constrainedindependently. Since the density imprint we observe is not exclusively linked to travel times and amplitudes of specific phases,we consider waveform differences between complete seismograms. We test the method using a known smooth model of the crust and seismograms with clear Love and Rayleigh waves, showing that - as expected - the first principal kernel maximizes sensitivity to SH and SV velocity structure, respectively, and that the leakage between S velocity, P velocity and density parameter spaces is minimal in the chosen setup. Next, we apply the method to data from 81 events around the Iberian Penninsula, registered in total by 492 stations. The objective is to find a principal kernel which would maximize the sensitivity to density

  6. Propulsion Physics Using the Chameleon Density Model

    Science.gov (United States)

    Robertson, Glen A.

    2011-01-01

    To grow as a space faring race, future spaceflight systems will require a new theory of propulsion. Specifically one that does not require mass ejection without limiting the high thrust necessary to accelerate within or beyond our solar system and return within a normal work period or lifetime. The Chameleon Density Model (CDM) is one such model that could provide new paths in propulsion toward this end. The CDM is based on Chameleon Cosmology a dark matter theory; introduced by Khrouy and Weltman in 2004. Chameleon as it is hidden within known physics, where the Chameleon field represents a scalar field within and about an object; even in the vacuum. The CDM relates to density changes in the Chameleon field, where the density changes are related to matter accelerations within and about an object. These density changes in turn change how an object couples to its environment. Whereby, thrust is achieved by causing a differential in the environmental coupling about an object. As a demonstration to show that the CDM fits within known propulsion physics, this paper uses the model to estimate the thrust from a solid rocket motor. Under the CDM, a solid rocket constitutes a two body system, i.e., the changing density of the rocket and the changing density in the nozzle arising from the accelerated mass. Whereby, the interactions between these systems cause a differential coupling to the local gravity environment of the earth. It is shown that the resulting differential in coupling produces a calculated value for the thrust near equivalent to the conventional thrust model used in Sutton and Ross, Rocket Propulsion Elements. Even though imbedded in the equations are the Universe energy scale factor, the reduced Planck mass and the Planck length, which relates the large Universe scale to the subatomic scale.

  7. Super liquid density target designs

    International Nuclear Information System (INIS)

    Pan, Y.L.; Bailey, D.S.

    1976-01-01

    The success of laser fusion depends on obtaining near isentropic compression of fuel to very high densities and igniting this fuel. To date, the results of laser fusion experiments have been based mainly on the exploding pusher implosion of fusion capsules consisting of thin glass microballoons (wall thickness of less than 1 micron) filled with low density DT gas (initial density of a few mg/cc). Maximum DT densities of a few tenths of g/cc and temperatures of a few keV have been achieved in these experiments. We will discuss the results of LASNEX target design calculations for targets which: (a) can compress fuel to much higher densities using the capabilities of existing Nd-glass systems at LLL; (b) allow experimental measurement of the peak fuel density achieved

  8. High Power Density Motors

    Science.gov (United States)

    Kascak, Daniel J.

    2004-01-01

    With the growing concerns of global warming, the need for pollution-free vehicles is ever increasing. Pollution-free flight is one of NASA's goals for the 21" Century. , One method of approaching that goal is hydrogen-fueled aircraft that use fuel cells or turbo- generators to develop electric power that can drive electric motors that turn the aircraft's propulsive fans or propellers. Hydrogen fuel would likely be carried as a liquid, stored in tanks at its boiling point of 20.5 K (-422.5 F). Conventional electric motors, however, are far too heavy (for a given horsepower) to use on aircraft. Fortunately the liquid hydrogen fuel can provide essentially free refrigeration that can be used to cool the windings of motors before the hydrogen is used for fuel. Either High Temperature Superconductors (HTS) or high purity metals such as copper or aluminum may be used in the motor windings. Superconductors have essentially zero electrical resistance to steady current. The electrical resistance of high purity aluminum or copper near liquid hydrogen temperature can be l/lOO* or less of the room temperature resistance. These conductors could provide higher motor efficiency than normal room-temperature motors achieve. But much more importantly, these conductors can carry ten to a hundred times more current than copper conductors do in normal motors operating at room temperature. This is a consequence of the low electrical resistance and of good heat transfer coefficients in boiling LH2. Thus the conductors can produce higher magnetic field strengths and consequently higher motor torque and power. Designs, analysis and actual cryogenic motor tests show that such cryogenic motors could produce three or more times as much power per unit weight as turbine engines can, whereas conventional motors produce only 1/5 as much power per weight as turbine engines. This summer work has been done with Litz wire to maximize the current density. The current is limited by the amount of heat it

  9. Density functionals from deep learning

    OpenAIRE

    McMahon, Jeffrey M.

    2016-01-01

    Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep learning is developed to approximate this functional. Deep learning allows computational models that are capable of naturally discovering intricate structure in large and/or high-dimensional data sets, with multiple levels of abstraction. As no assumptions are ...

  10. Transition densities with electron scattering

    International Nuclear Information System (INIS)

    Heisenberg, J.

    1985-01-01

    This paper reviews the ground state and transition charge densities in nuclei via electron scattering. Using electrons as a spectroscopic tool in nuclear physics, these transition densities can be determined with high precision, also in the nuclear interior. These densities generally ask for a microscopic interpretation in terms of contributions from individual nucleons. The results for single particle transitions confirm the picture of particle-phonon coupling. (Auth.)

  11. Sets with Prescribed Arithmetic Densities

    Czech Academy of Sciences Publication Activity Database

    Luca, F.; Pomerance, C.; Porubský, Štefan

    2008-01-01

    Roč. 3, č. 2 (2008), s. 67-80 ISSN 1336-913X R&D Projects: GA ČR GA201/07/0191 Institutional research plan: CEZ:AV0Z10300504 Keywords : generalized arithmetic density * generalized asymptotic density * generalized logarithmic density * arithmetical semigroup * weighted arithmetic mean * ratio set * R-dense set * Axiom A * delta-regularly varying function Subject RIV: BA - General Mathematics

  12. Histogram Estimators of Bivariate Densities

    National Research Council Canada - National Science Library

    Husemann, Joyce A

    1986-01-01

    One-dimensional fixed-interval histogram estimators of univariate probability density functions are less efficient than the analogous variable-interval estimators which are constructed from intervals...

  13. Importing low-density ideas to high-density revitalisation

    DEFF Research Database (Denmark)

    Arnholtz, Jens; Ibsen, Christian Lyhne; Ibsen, Flemming

    2016-01-01

    Why did union officials from a high-union-density country like Denmark choose to import an organising strategy from low-density countries such as the US and the UK? Drawing on in-depth interviews with key union officials and internal documents, the authors of this article argue two key points. Fi...

  14. Novel density-based and hierarchical density-based clustering algorithms for uncertain data.

    Science.gov (United States)

    Zhang, Xianchao; Liu, Han; Zhang, Xiaotong

    2017-09-01

    Uncertain data has posed a great challenge to traditional clustering algorithms. Recently, several algorithms have been proposed for clustering uncertain data, and among them density-based techniques seem promising for handling data uncertainty. However, some issues like losing uncertain information, high time complexity and nonadaptive threshold have not been addressed well in the previous density-based algorithm FDBSCAN and hierarchical density-based algorithm FOPTICS. In this paper, we firstly propose a novel density-based algorithm PDBSCAN, which improves the previous FDBSCAN from the following aspects: (1) it employs a more accurate method to compute the probability that the distance between two uncertain objects is less than or equal to a boundary value, instead of the sampling-based method in FDBSCAN; (2) it introduces new definitions of probability neighborhood, support degree, core object probability, direct reachability probability, thus reducing the complexity and solving the issue of nonadaptive threshold (for core object judgement) in FDBSCAN. Then, we modify the algorithm PDBSCAN to an improved version (PDBSCANi), by using a better cluster assignment strategy to ensure that every object will be assigned to the most appropriate cluster, thus solving the issue of nonadaptive threshold (for direct density reachability judgement) in FDBSCAN. Furthermore, as PDBSCAN and PDBSCANi have difficulties for clustering uncertain data with non-uniform cluster density, we propose a novel hierarchical density-based algorithm POPTICS by extending the definitions of PDBSCAN, adding new definitions of fuzzy core distance and fuzzy reachability distance, and employing a new clustering framework. POPTICS can reveal the cluster structures of the datasets with different local densities in different regions better than PDBSCAN and PDBSCANi, and it addresses the issues in FOPTICS. Experimental results demonstrate the superiority of our proposed algorithms over the existing

  15. Comparison of low density and high density pedicle screw instrumentation in Lenke 1 adolescent idiopathic scoliosis.

    Science.gov (United States)

    Shen, Mingkui; Jiang, Honghui; Luo, Ming; Wang, Wengang; Li, Ning; Wang, Lulu; Xia, Lei

    2017-08-02

    The correlation between implant density and deformity correction has not yet led to a precise conclusion in adolescent idiopathic scoliosis (AIS). The aim of this study was to evaluate the effects of low density (LD) and high density (HD) pedicle screw instrumentation in terms of the clinical, radiological and Scoliosis Research Society (SRS)-22 outcomes in Lenke 1 AIS. We retrospectively reviewed 62 consecutive Lenke 1 AIS patients who underwent posterior spinal arthrodesis using all-pedicle screw instrumentation with a minimum follow-up of 24 months. The implant density was defined as the number of screws per spinal level fused. Patients were then divided into two groups according to the average implant density for the entire study. The LD group (n = 28) had fewer than 1.61 screws per level, while the HD group (n = 34) had more than 1.61 screws per level. The radiographs were analysed preoperatively, postoperatively and at final follow-up. The perioperative and SRS-22 outcomes were also assessed. Independent sample t tests were used between the two groups. Comparisons between the two groups showed no significant differences in the correction of the main thoracic curve and thoracic kyphosis, blood transfusion, hospital stay, and SRS-22 scores. Compared with the HD group, there was a decreased operating time (278.4 vs. 331.0 min, p = 0.004) and decreased blood loss (823.6 vs. 1010.9 ml, p = 0.048), pedicle screws needed (15.1 vs. 19.6, p density and high density pedicle screw instrumentation achieved satisfactory deformity correction in Lenke 1 AIS patients. However, the operating time and blood loss were reduced, and the implant costs were decreased with the use of low screw density constructs.

  16. Mammography density estimation with automated volumetic breast density measurement

    International Nuclear Information System (INIS)

    Ko, Su Yeon; Kim, Eun Kyung; Kim, Min Jung; Moon, Hee Jung

    2014-01-01

    To compare automated volumetric breast density measurement (VBDM) with radiologists' evaluations based on the Breast Imaging Reporting and Data System (BI-RADS), and to identify the factors associated with technical failure of VBDM. In this study, 1129 women aged 19-82 years who underwent mammography from December 2011 to January 2012 were included. Breast density evaluations by radiologists based on BI-RADS and by VBDM (Volpara Version 1.5.1) were compared. The agreement in interpreting breast density between radiologists and VBDM was determined based on four density grades (D1, D2, D3, and D4) and a binary classification of fatty (D1-2) vs. dense (D3-4) breast using kappa statistics. The association between technical failure of VBDM and patient age, total breast volume, fibroglandular tissue volume, history of partial mastectomy, the frequency of mass > 3 cm, and breast density was analyzed. The agreement between breast density evaluations by radiologists and VBDM was fair (k value = 0.26) when the four density grades (D1/D2/D3/D4) were used and moderate (k value = 0.47) for the binary classification (D1-2/D3-4). Twenty-seven women (2.4%) showed failure of VBDM. Small total breast volume, history of partial mastectomy, and high breast density were significantly associated with technical failure of VBDM (p 0.001 to 0.015). There is fair or moderate agreement in breast density evaluation between radiologists and VBDM. Technical failure of VBDM may be related to small total breast volume, a history of partial mastectomy, and high breast density.

  17. High Channel Count, High Density Microphone Arrays for Wind Tunnel Environments, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — The Interdisciplinary Consulting Corporation (IC2) proposes the development of high channel count, high density, reduced cost per channel, directional microphone...

  18. The Physical Density of the City—Deconstruction of the Delusive Density Measure with Evidence from Two European Megacities

    Directory of Open Access Journals (Sweden)

    Hannes Taubenböck

    2016-11-01

    Full Text Available Density is among the most important descriptive as well as normative measures in urban research. While its basic concept is generally understandable, approaches towards the density measure are manifold, diverse and of multidimensional complexity. This evolves from differing thematic, spatial and calculative specifications. Consequently, applied density measures are often used in a subjective, non-transparent, unspecific and thus non-comparable manner. In this paper, we aim at a systematic deconstruction of the measure density. Varying thematic, spatial and calculative dimensions show significant influence on the measure. With both quantitative and qualitative techniques of evaluation, we assess the particular influences on the measure density. To do so, we reduce our experiment setting to a mere physical perspective; that is, the quantitative measures building density, degree of soil sealing, floor space density and, more specifically, the density of generic structural classes such as open spaces and highest built-up density areas. Using up-to-date geodata derived from remote sensing and volunteered geographic information, we build upon high-quality spatial information products such as 3-D city models. Exemplified for the comparison of two European megacities, namely Paris and London, we reveal and systemize necessary variables to be clearly defined for meaningful conclusions using the density measure.

  19. The Density of Sustainable Settlements

    DEFF Research Database (Denmark)

    Lauring, Michael; Silva, Victor; Jensen, Ole B.

    2010-01-01

    This paper is the initial result of a cross-disciplinary attempt to encircle an answer to the question of optimal densities of sustainable settlements. Urban density is an important component in the framework of sustainable development and influences not only the character and design of cities...

  20. Scalable Density-Based Subspace Clustering

    DEFF Research Database (Denmark)

    Müller, Emmanuel; Assent, Ira; Günnemann, Stephan

    2011-01-01

    For knowledge discovery in high dimensional databases, subspace clustering detects clusters in arbitrary subspace projections. Scalability is a crucial issue, as the number of possible projections is exponential in the number of dimensions. We propose a scalable density-based subspace clustering...... method that steers mining to few selected subspace clusters. Our novel steering technique reduces subspace processing by identifying and clustering promising subspaces and their combinations directly. Thereby, it narrows down the search space while maintaining accuracy. Thorough experiments on real...... and synthetic databases show that steering is efficient and scalable, with high quality results. For future work, our steering paradigm for density-based subspace clustering opens research potential for speeding up other subspace clustering approaches as well....

  1. Response to open-quote open-quote Comment on open-quote Electron acoustic surface waves in a two-electron component plasma close-quote close-quote close-quote [Phys. Fluids B 5, 4502 (1993)

    International Nuclear Information System (INIS)

    Bharuthram, R.; Misthry, S.S.; Yu, M.Y.

    1996-01-01

    Three points are discussed: (a) the models of boundary conditions; (b) the mean velocity of hot electrons and their density; (c) the validity of the term open-quote open-quote electron acoustic waves.close-quote close-quote

  2. Level density of 57Co

    International Nuclear Information System (INIS)

    Mishra, V.; Boukharouba, N.; Brient, C.E.; Grimes, S.M.; Pedroni, R.S.

    1994-01-01

    Levels in 57 Co have been studied in the region of resolved levels (E 57 Fe(p,n) 57 Co neutron spectrum with resolution ΔE∼5 keV. Seventeen previously unknown levels are located. Level density parameters in the continuum region are deduced from thick target measurements of the same reaction and additional level density information is deduced from Ericson fluctuation studies of the reaction 56 Fe(p,n) 56 Co. A set of level density parameters is found which describes the level density of 57 Co at energies up to 14 MeV. Efforts to obtain level density information from the 56 Fe(d,n) 57 Co reaction were unsuccessful, but estimates of the fraction of the deuteron absorption cross section corresponding to compound nucleus formation are obtained

  3. The density of cement phases

    International Nuclear Information System (INIS)

    Balonis, M.; Glasser, F.P.

    2009-01-01

    The densities of principal crystalline phases occurring in Portland cement are critically assessed and tabulated, in some cases with addition of new data. A reliable and self-consistent density set for crystalline phases was obtained by calculating densities from crystallographic data and unit cell contents. Independent laboratory work was undertaken to synthesize major AFm and AFt cement phases, determine their unit cell parameters and compare the results with those recorded in the literature. Parameters were refined from powder diffraction patterns using CELREF 2 software. A density value is presented for each phase, showing literature sources, in some cases describing limitations on the data, and the weighting attached to numerical values where an averaging process was used for accepted data. A brief discussion is made of the consequences of the packing of water to density changes in AFm and AFt structures.

  4. A comprehensive tool for measuring mammographic density changes over time.

    Science.gov (United States)

    Eriksson, Mikael; Li, Jingmei; Leifland, Karin; Czene, Kamila; Hall, Per

    2018-06-01

    Mammographic density is a marker of breast cancer risk and diagnostics accuracy. Density change over time is a strong proxy for response to endocrine treatment and potentially a stronger predictor of breast cancer incidence. We developed STRATUS to analyse digital and analogue images and enable automated measurements of density changes over time. Raw and processed images from the same mammogram were randomly sampled from 41,353 healthy women. Measurements from raw images (using FDA approved software iCAD) were used as templates for STRATUS to measure density on processed images through machine learning. A similar two-step design was used to train density measures in analogue images. Relative risks of breast cancer were estimated in three unique datasets. An alignment protocol was developed using images from 11,409 women to reduce non-biological variability in density change. The protocol was evaluated in 55,073 women having two regular mammography screens. Differences and variances in densities were compared before and after image alignment. The average relative risk of breast cancer in the three datasets was 1.6 [95% confidence interval (CI) 1.3-1.8] per standard deviation of percent mammographic density. The discrimination was AUC 0.62 (CI 0.60-0.64). The type of image did not significantly influence the risk associations. Alignment decreased the non-biological variability in density change and re-estimated the yearly overall percent density decrease from 1.5 to 0.9%, p density measures was not influenced by mammogram type. The alignment protocol reduced the non-biological variability between images over time. STRATUS has the potential to become a useful tool for epidemiological studies and clinical follow-up.

  5. Density dependence of dielectronic recombination in selenium

    International Nuclear Information System (INIS)

    Hagelstein, P.L.; Rosen, M.D.; Jacobs, V.L.

    1986-01-01

    Dielectronic recombination has been found to be the dominant recombination process in the determination of the ionization balance of selenium near the Ne-like sequence under conditions relevant to the exploding-foil EUV laser plasmas. The dielectronic recombination process tends to populate excited levels, and these levels in turn are more susceptible to subsequent excitation and ionization than are the ground-state ions. If one defines an effective recombination rate which includes, in addition to the primary recombination, the subsequent excitation and ionization of the additional excited-state population due to the primary recombination, then this effective recombination rate can be density-sensitive at relatively low electron density. We present results for this effective dielectronic recombination rate at an electron density of 3 x 10/sup 20/ electrons/cm 3 for recombination from Ne-like to Na-like selenium and from F-like to Ne-like selenium. In the former case, the effective recombination rate coefficient is found to be 1.8 x 10/sup -11/ cm 3 /sec at 1.0 keV, which is to be compared with the zero-density value of 2.8 x 10/sup -11/ cm 3 /sec. In the latter case (F-like to Ne-like), the effective recombination rate coefficient is found to be 1.3 x 10/sup -11/ cm 3 /sec, which is substantially reduced from the zero-density result of 3.3 x 10/sup -11/ cm 3 /sec. We have examined the effects of dielectronic recombination on the laser gain of the dominant Ne-like 3p-3s transitions and have compared our results with those presented by Whitten et al. [Phys. Rev. A 33, 2171 (1986)

  6. Investigation of microalgae with photon density waves

    Science.gov (United States)

    Frankovitch, Christine; Reich, Oliver; Löhmannsröben, Hans-Gerd

    2007-09-01

    Phototropic microalgae have a large potential for producing valuable substances for the feed, food, cosmetics, pigment, bioremediation, and pharmacy industries as well as for biotechnological processes. Today it is estimated that the microalgal aquaculture worldwide production is 5000 tons of dry matter per year (not taking into account processed products) making it an approximately $1.25 billion U.S. per year industry. For effective observation of the photosynthetic growth processes, fast on-line sensor systems that analyze the relevant biological and technical process parameters are preferred. The optical properties of the microalgae culture influence the transport of light in the photobioreactor and can be used to extract relevant information for efficient cultivation practices. Microalgae cultivation media show a combination of light absorption and scattering, which are influenced by the concentrations and the physical and chemical properties of the different absorbing and scattering species (e.g. pigments, cell components, etc.). Investigations with frequency domain photon density waves (PDW) allow for the examination of absorption and scattering properties of turbid media, namely the absorption and reduced scattering coefficient. The reduced scattering coefficient can be used to characterize physical and morphological properties of the medium, including the cell concentration, whereas the absorption coefficient correlates with the pigment content. Nannochloropsis oculata, a single-cell species of microalgae, were examined in a nutrient solution with photon density waves. The absorption and reduced scattering coefficients were experimentally determined throughout the cultivation process, and applied to gain information about the cell concentration and average cell radius.

  7. Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.

    Science.gov (United States)

    Hohenstein, Edward G; Parrish, Robert M; Sherrill, C David; Turney, Justin M; Schaefer, Henry F

    2011-11-07

    Symmetry-adapted perturbation theory (SAPT) provides a means of probing the fundamental nature of intermolecular interactions. Low-orders of SAPT (here, SAPT0) are especially attractive since they provide qualitative (sometimes quantitative) results while remaining tractable for large systems. The application of density fitting and Laplace transformation techniques to SAPT0 can significantly reduce the expense associated with these computations and make even larger systems accessible. We present new factorizations of the SAPT0 equations with density-fitted two-electron integrals and the first application of Laplace transformations of energy denominators to SAPT. The improved scalability of the DF-SAPT0 implementation allows it to be applied to systems with more than 200 atoms and 2800 basis functions. The Laplace-transformed energy denominators are compared to analogous partial Cholesky decompositions of the energy denominator tensor. Application of our new DF-SAPT0 program to the intercalation of DNA by proflavine has allowed us to determine the nature of the proflavine-DNA interaction. Overall, the proflavine-DNA interaction contains important contributions from both electrostatics and dispersion. The energetics of the intercalator interaction are are dominated by the stacking interactions (two-thirds of the total), but contain important contributions from the intercalator-backbone interactions. It is hypothesized that the geometry of the complex will be determined by the interactions of the intercalator with the backbone, because by shifting toward one side of the backbone, the intercalator can form two long hydrogen-bonding type interactions. The long-range interactions between the intercalator and the next-nearest base pairs appear to be negligible, justifying the use of truncated DNA models in computational studies of intercalation interaction energies.

  8. One-photon two-electron processes in helium close to the double ionization threshold; Diexcitation electronique de l'helium par un photon au voisinage du seuil de double ionisation

    Energy Technology Data Exchange (ETDEWEB)

    Bouri, C

    2007-04-15

    This work presents a study of the {sup 1}P{sup 0} excited states of He that can be reached by absorption of a single photon carrying an energy close to the double ionization threshold (DIT) (79 eV). Above the DIT, these states are the double continuum states; below, they are the double excited states. These two types of states are tightly coupled to the single continuum states with or without excitation of the residual ion He{sup +}, owing to their degeneracy in energy. In a one-photon process, these states can only be formed owing to the electronic correlations in the system which must be well described to obtain quantitative good results. Our study is a part of the work which aims at a united description of all these doubly excited, ionized-excited, and double continuum states. We use the Hyperspherical R-Matrix with Semiclassical Outgoing Waves (HRM-SOW) method, initially dedicated to double photoionization studies. We extend it to extract information on the single continuum. This extension allows us to compute cross sections of single photoionization with or without excitation up to n 50 for an excess of 100 meV just above the double ionization threshold. A deep insight into this process is given by a partial waves analysis. The results obtained shed light on the key role of angular and radial correlations. The numerous data we obtain on double and single ionization allow us to establish a continuity relation between these two processes. We show that single ionization with an infinite excitation of the residual ion merges into double photoionization when the excess energy is redistributed between the two electrons. It appears that this relation is valid not only for low but also for high photon energies. Since the HRM-SOW can produce the integrated cross section for double photoionization with high accuracy in the low energy domain, we check the Wannier threshold law. The parameters extracted support strongly this threshold law, and are in good agreement with

  9. The effect of laterite density on radon diffusion behavior.

    Science.gov (United States)

    Li, Yongmei; Tan, Wanyu; Tan, Kaixuan; Liu, Zehua; Fang, Qi; Lv, Junwen; Duan, Xianzhe; Liu, Zhenzhong; Guo, Yueyue

    2018-02-01

    Radon generated in porous media such as soils and rocks migrates into indoor and outdoor air mainly by diffusion, possessing significant hazards to human health. In order to reduce these hazards of radon, it is of great importance to study the diffusion behavior of radon. In this study, we systematically measured the radon diffusion coefficient of laterite with the density ranging from 0.917gcm -3 to 2.238gcm -3 , and studied the effect of laterite density on the radon diffusion. The results show that the radon diffusion coefficient of the laterite generally decreases with the increasing laterite density. In addition, three possible relationships between the radon diffusion coefficient and the laterite density are found out as follows: (1) the linear correlation with a slope of -4.48 × 10 -6 for laterite with density ranging from 0.917 to 1.095gcm -3 , (2) the exponential correlation for laterite with density from 1.095 to 1.63gcm -3 , (3) linear correlation with a slope of -3.1 × 10 -7 for laterite with density from 1.63 to 2.238gcm -3 . The complex relationship between the radon diffusion coefficient and density is caused by the change of porosity and tortuosity of the laterite. Therefore, we suggest that a suitable density should be adopted while using the laterite to effectively cover uranium tailings or economically produce building materials that can curb the radon exhalation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. Density dependent hadron field theory

    International Nuclear Information System (INIS)

    Fuchs, C.; Lenske, H.; Wolter, H.H.

    1995-01-01

    A fully covariant approach to a density dependent hadron field theory is presented. The relation between in-medium NN interactions and field-theoretical meson-nucleon vertices is discussed. The medium dependence of nuclear interactions is described by a functional dependence of the meson-nucleon vertices on the baryon field operators. As a consequence, the Euler-Lagrange equations lead to baryon rearrangement self-energies which are not obtained when only a parametric dependence of the vertices on the density is assumed. It is shown that the approach is energy-momentum conserving and thermodynamically consistent. Solutions of the field equations are studied in the mean-field approximation. Descriptions of the medium dependence in terms of the baryon scalar and vector density are investigated. Applications to infinite nuclear matter and finite nuclei are discussed. Density dependent coupling constants obtained from Dirac-Brueckner calculations with the Bonn NN potentials are used. Results from Hartree calculations for energy spectra, binding energies, and charge density distributions of 16 O, 40,48 Ca, and 208 Pb are presented. Comparisons to data strongly support the importance of rearrangement in a relativistic density dependent field theory. Most striking is the simultaneous improvement of charge radii, charge densities, and binding energies. The results indicate the appearance of a new ''Coester line'' in the nuclear matter equation of state

  11. Measuring single-cell density.

    Science.gov (United States)

    Grover, William H; Bryan, Andrea K; Diez-Silva, Monica; Suresh, Subra; Higgins, John M; Manalis, Scott R

    2011-07-05

    We have used a microfluidic mass sensor to measure the density of single living cells. By weighing each cell in two fluids of different densities, our technique measures the single-cell mass, volume, and density of approximately 500 cells per hour with a density precision of 0.001 g mL(-1). We observe that the intrinsic cell-to-cell variation in density is nearly 100-fold smaller than the mass or volume variation. As a result, we can measure changes in cell density indicative of cellular processes that would be otherwise undetectable by mass or volume measurements. Here, we demonstrate this with four examples: identifying Plasmodium falciparum malaria-infected erythrocytes in a culture, distinguishing transfused blood cells from a patient's own blood, identifying irreversibly sickled cells in a sickle cell patient, and identifying leukemia cells in the early stages of responding to a drug treatment. These demonstrations suggest that the ability to measure single-cell density will provide valuable insights into cell state for a wide range of biological processes.

  12. Energy vs. density on paths toward more exact density functionals.

    Science.gov (United States)

    Kepp, Kasper P

    2018-03-14

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a "path". Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness and "straying" from the "path" by separating errors in ρ and E[ρ]. A consistent path toward exactness involves minimizing both errors. Second, a suitably diverse test set of trial densities ρ' can be used to estimate the significance of errors in ρ without knowing the exact densities which are often inaccessible. To illustrate this, the systems previously studied by Medvedev et al., the first ionization energies of atoms with Z = 1 to 10, the ionization energy of water, and the bond dissociation energies of five diatomic molecules were investigated using CCSD(T)/aug-cc-pV5Z as benchmark at chemical accuracy. Four functionals of distinct designs was used: B3LYP, PBE, M06, and S-VWN. For atomic cations regardless of charge and compactness up to Z = 10, the energy effects of the different ρ are energy-wise insignificant. An interesting oscillating behavior in the density sensitivity is observed vs. Z, explained by orbital occupation effects. Finally, it is shown that even large "normal" problems such as the Co-C bond energy of cobalamins can use simpler (e.g. PBE) trial densities to drastically speed up computation by loss of a few kJ mol -1 in accuracy. The proposed method of using a test set of trial densities to estimate the sensitivity and significance of density errors of functionals may be useful for testing and designing new balanced functionals with more systematic improvement of densities and energies.

  13. Effect of lithium PFC coatings on NSTX density control

    International Nuclear Information System (INIS)

    Kugel, H.W.; Bell, M.G.; Bell, R.; Bush, C.; Gates, D.; Gray, T.; Kaita, R.; Leblanc, B.; Maingi, R.; Majeski, R.; Mansfield, D.; Mueller, D.; Paul, S.; Raman, R.; Roquemore, A.L.; Sabbagh, S.; Skinner, C.H.; Soukhanovskii, V.; Stevenson, T.; Zakharov, L.

    2007-01-01

    Lithium coatings on the graphite plasma facing components (PFCs) in NSTX are being investigated as a tool for density profile control and reducing the recycling of hydrogen isotopes. Repeated lithium pellet injection into Center Stack Limited and Lower Single Null ohmic helium discharges were used to coat graphite surfaces that had been pre-conditioned with ohmic helium discharges of the same shape to reduce their contribution to hydrogen isotope recycling. The following deuterium NBI reference discharges exhibited a reduction in density by a factor of about 3 for limited and 2 for diverted plasmas, respectively, and peaked density profiles. Recently, a lithium evaporator has been used to apply thin coatings on conditioned and unconditioned PFCs. Effects on the plasma density and the impurities were obtained by pre-conditioning the PFCs with ohmic helium discharges, and performing the first deuterium NBI discharge as soon as possible after applying the lithium coating

  14. Density limit in JT-60

    International Nuclear Information System (INIS)

    Kamada, Yutaka; Hosogane, Nobuyuki; Hirayama, Toshio; Tsunematsu, Toshihide

    1990-05-01

    This report studies mainly the density limit for a series of gas- and pellet-fuelled limiter discharges in JT-60. With the pellet injection into high-current/low-q (q(a)=2.3∼2.5) discharges, the Murakami factor reaches up to 10∼13 x 10 19 m -2 T -1 . The values are about factors of 1.5∼2.0 higher than those for usual gas-fuelled discharges. The pellet injected discharges have high central density, whereas the electron density in the outer region (a/2 abs and n e 2 (r=50 cm) x Z eff (r=50 cm). (author)

  15. Charge density waves in solids

    CERN Document Server

    Gor'kov, LP

    2012-01-01

    The latest addition to this series covers a field which is commonly referred to as charge density wave dynamics.The most thoroughly investigated materials are inorganic linear chain compounds with highly anisotropic electronic properties. The volume opens with an examination of their structural properties and the essential features which allow charge density waves to develop.The behaviour of the charge density waves, where interesting phenomena are observed, is treated both from a theoretical and an experimental standpoint. The role of impurities in statics and dynamics is considered and an

  16. Magnetothermopower in unconventional density waves

    International Nuclear Information System (INIS)

    Dora, B.; Maki, K.; Vanyolos, A.; Virosztek, A.

    2003-10-01

    After a brief introduction on unconventional density waves (i.e. unconventional charge density wave (UCDW) and unconventional spin density wave (USDW)), we discuss the magnetotransport of the low temperature phase (LTP) of α-(BEDT-TTF) 2 KHg(SCN) 4 . Recently we have proposed that the low temperature phase in α-(BEDT-TTF) 2 KHg(SCN 4 should be UCDW. Here we show that UCDW describes very consistently the magnetothermopower of )α-(BEDT-TTF) 2 KHg(SCN) 4 observed by Choi et al. (author)

  17. Potential misuse of avian density as a conservation metric

    Science.gov (United States)

    Skagen, Susan K.; Yackel Adams, Amy A.

    2011-01-01

    Effective conservation metrics are needed to evaluate the success of management in a rapidly changing world. Reproductive rates and densities of breeding birds (as a surrogate for reproductive rate) have been used to indicate the quality of avian breeding habitat, but the underlying assumptions of these metrics rarely have been examined. When birds are attracted to breeding areas in part by the presence of conspecifics and when breeding in groups influences predation rates, the effectiveness of density and reproductive rate as indicators of habitat quality is reduced. It is beneficial to clearly distinguish between individual- and population-level processes when evaluating habitat quality. We use the term reproductive rate to refer to both levels and further distinguish among levels by using the terms per capita fecundity (number of female offspring per female per year, individual level) and population growth rate (the product of density and per capita fecundity, population level). We predicted how density and reproductive rate interact over time under density-independent and density-dependent scenarios, assuming the ideal free distribution model of how birds settle in breeding habitats. We predicted population density of small populations would be correlated positively with both per capita fecundity and population growth rate due to the Allee effect. For populations in the density-dependent growth phase, we predicted no relation between density and per capita fecundity (because individuals in all patches will equilibrate to the same success rate) and a positive relation between density and population growth rate. Several ecological theories collectively suggest that positive correlations between density and per capita fecundity would be difficult to detect. We constructed a decision tree to guide interpretation of positive, neutral, nonlinear, and negative relations between density and reproductive rates at individual and population levels. ?? 2010 Society for

  18. FOREWORD: Special issue on density

    Science.gov (United States)

    Fujii, Kenichi

    2004-04-01

    This special issue on density was undertaken to provide readers with an overview of the present state of the density standards for solids, liquids and gases, as well as the technologies developed for measuring density. This issue also includes topics on the refractive index of gases and on techniques used for calibrating hydrometers so that almost all areas concerned with density standards are covered in four review articles and seven original articles, most of which describe current research being conducted at national metrology institutes (NMIs). A review article was invited from the Ruhr-Universität Bochum to highlight research on the magnetic suspension densimeters. In metrology, the determinations of the volume of a weight and the density of air are of primary importance in establishing a mass standard because the effect of the buoyancy force of air acting on the weight must be known accurately to determine the mass of the weight. A density standard has therefore been developed at many NMIs with a close relation to the mass standard. Hydrostatic weighing is widely used to measure the volume of a solid. The most conventional hydrostatic weighing method uses water as a primary density standard for measuring the volume of a solid. A brief history of the determination of the density of water is therefore given in a review article, as well as a recommended value for the density of water with a specified isotopic abundance. The most modern technique for hydrostatic weighing uses a solid density standard instead of water. For this purpose, optical interferometers for measuring the diameters of silicon spheres have been developed to convert the length standard into the volume standard with a small uncertainty. A review article is therefore dedicated to describing the state-of-the-art optical interferometers developed for silicon spheres. Relative combined standard uncertainties of several parts in 108 have been achieved today for measuring the volume and density of

  19. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  20. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Perdew, John P. [Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States); Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

    2016-05-21

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  1. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    International Nuclear Information System (INIS)

    Sun, Jianwei; Yang, Zenghui; Peng, Haowei; Perdew, John P.

    2016-01-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  2. Reduced Rank Regression

    DEFF Research Database (Denmark)

    Johansen, Søren

    2008-01-01

    The reduced rank regression model is a multivariate regression model with a coefficient matrix with reduced rank. The reduced rank regression algorithm is an estimation procedure, which estimates the reduced rank regression model. It is related to canonical correlations and involves calculating...

  3. SYNTHESIS, CHARACTERIZATION AND DENSITY FUNCTIONAL ...

    African Journals Online (AJOL)

    Preferred Customer

    We synthesized a number of aniline derivatives containing acyl groups to compare their barriers of rotation around ... KEY WORDS: Monoacyl aniline, Synthesis, Density functional theory, Rotation barrier. INTRODUCTION. Developments in ...

  4. Combined backscatter and transmission method for nuclear density gauge

    Directory of Open Access Journals (Sweden)

    Golgoun Seyed Mohammad

    2015-01-01

    Full Text Available Nowadays, the use of nuclear density gauges, due to the ability to work in harsh industrial environments, is very common. In this study, to reduce error related to the ρ of continuous measuring density, the combination of backscatter and transmission are used simultaneously. For this reason, a 137Cs source for Compton scattering dominance and two detectors are simulated by MCNP4C code for measuring the density of 3 materials. Important advantages of this combined radiometric gauge are diminished influence of μ and therefore improving linear regression.

  5. Impact of neutral density fluctuations on gas puff imaging diagnostics

    Science.gov (United States)

    Wersal, C.; Ricci, P.

    2017-11-01

    A three-dimensional turbulence simulation of the SOL and edge regions of a toroidally limited tokamak is carried out. The simulation couples self-consistently the drift-reduced two-fluid Braginskii equations to a kinetic equation for neutral atoms. A diagnostic neutral gas puff on the low-field side midplane is included and the impact of neutral density fluctuations on D_α light emission investigated. We find that neutral density fluctuations affect the D_α emission. In particular, at a radial distance from the gas puff smaller than the neutral mean free path, neutral density fluctuations are anti-correlated with plasma density, electron temperature, and D_α fluctuations. It follows that the neutral fluctuations reduce the D_α emission in most of the observed region and, therefore, have to be taken into account when interpreting the amplitude of the D_α emission. On the other hand, higher order statistical moments (skewness, kurtosis) and turbulence characteristics (such as correlation length, or the autocorrelation time) are not significantly affected by the neutral fluctuations. At distances from the gas puff larger than the neutral mean free path, a non-local shadowing effect influences the neutral density fluctuations. There, the D_α fluctuations are correlated with the neutral density fluctuations, and the high-order statistical moments and measurements of other turbulence properties are strongly affected by the neutral density fluctuations.

  6. Dietary energy density: Applying behavioural science to weight management.

    Science.gov (United States)

    Rolls, B J

    2017-09-01

    Studies conducted by behavioural scientists show that energy density (kcal/g) provides effective guidance for healthy food choices to control intake and promote satiety. Energy density depends upon a number of dietary components, especially water (0 kcal/g) and fat (9 kcal/g). Increasing the proportion of water or water-rich ingredients, such as vegetables or fruit, lowers a food's energy density. A number of studies show that when the energy density of the diet is reduced, both adults and children spontaneously decrease their ad libitum energy intake. Other studies show that consuming a large volume of a low-energy-dense food such as soup, salad, or fruit as a first course preload can enhance satiety and reduce overall energy intake at a meal. Current evidence suggests that energy density influences intake through a complex interplay of cognitive, sensory, gastrointestinal, hormonal and neural influences. Other studies that focus on practical applications show how the strategic incorporation of foods lower in energy density into the diet allows people to eat satisfying portions while improving dietary patterns. This review discusses studies that have led to greater understanding of the importance of energy density for food intake regulation and weight management.

  7. A Density Functional Theory Study

    KAUST Repository

    Lim, XiaoZhi

    2011-12-11

    Complexes with pincer ligand moieties have garnered much attention in the past few decades. They have been shown to be highly active catalysts in several known transition metal-catalyzed organic reactions as well as some unprecedented organic transformations. At the same time, the use of computational organometallic chemistry to aid in the understanding of the mechanisms in organometallic catalysis for the development of improved catalysts is on the rise. While it was common in earlier studies to reduce computational cost by truncating donor group substituents on complexes such as tertbutyl or isopropyl groups to hydrogen or methyl groups, recent advancements in the processing capabilities of computer clusters and codes have streamlined the time required for calculations. As the full modeling of complexes become increasingly popular, a commonly overlooked aspect, especially in the case of complexes bearing isopropyl substituents, is the conformational analysis of complexes. Isopropyl groups generate a different conformer with each 120 ° rotation (rotamer), and it has been found that each rotamer typically resides in its own potential energy well in density functional theory studies. As a result, it can be challenging to select the most appropriate structure for a theoretical study, as the adjustment of isopropyl substituents from a higher-energy rotamer to the lowest-energy rotamer usually does not occur during structure optimization. In this report, the influence of the arrangement of isopropyl substituents in pincer complexes on calculated complex structure energies as well as a case study on the mechanism of the isomerization of an iPrPCP-Fe complex is covered. It was found that as many as 324 rotamers can be generated for a single complex, as in the case of an iPrPCP-Ni formato complex, with the energy difference between the global minimum and the highest local minimum being as large as 16.5 kcalmol-1. In the isomerization of a iPrPCP-Fe complex, it was found

  8. Foldable, High Energy Density Lithium Ion Batteries

    Science.gov (United States)

    Suresh, Shravan

    Lithium Ion Batteries (LIBs) have become ubiquitous owing to its low cost, high energy density and, power density. Due to these advantages, LIBs have garnered a lot of attention as the primary energy storage devices in consumer electronics and electric vehicles. Recent advances in the consumer electronics research and, the drive to reduce greenhouse gases have created a demand for a shape conformable, high energy density batteries. This thesis focuses on the aforementioned two aspects of LIBs: (a) shape conformability (b) energy density and provides potential solutions to enhance them. This thesis is divided into two parts viz. (i) achieving foldability in batteries and, (ii) improving its energy density. Conventional LIBs are not shape conformable due to two limitations viz. inelasticity of metallic foils, and delamination of the active materials while bending. In the first part of the thesis (in Chapter 3), this problem is solved by replacing metallic current collector with Carbon Nanotube Macrofilms (CNMs). CNMs are superelastic films comprising of porous interconnected nanotube network. Using Molecular Dynamics (MD) simulation, we found that in the presence of an interconnected nanotube network CNMs can be fully folded. This is because the resultant stress due to bending and, the effective bending angle at the interface is reduced due to the network of nanotubes. Hence, unlike an isolated nanotube (which ruptures beyond 120 degrees of bending), a network of nanotubes can be completely folded. Thus, by replacing metallic current collector foils with CNMs, the flexibility limitation of a conventional LIB can be transcended. The second part of this thesis focusses on enhancing the energy density of LIBs. Two strategies adopted to achieve this goal are (a) removing the dead weight of the batteries, and (b) incorporating high energy density electrode materials. By incorporating CNMs, the weight of the batteries was reduced by 5-10 times due to low mass loading of

  9. Density Distributions of Cyclotrimethylenetrinitramines (RDX)

    International Nuclear Information System (INIS)

    Hoffman, D M

    2002-01-01

    As part of the US Army Foreign Comparative Testing (FCT) program the density distributions of six samples of class 1 RDX were measured using the density gradient technique. This technique was used in an attempt to distinguish between RDX crystallized by a French manufacturer (designated insensitive or IRDX) from RDX manufactured at Holston Army Ammunition Plant (HAAP), the current source of RDX for Department of Defense (DoD). Two samples from different lots of French IRDX had an average density of 1.7958 ± 0.0008 g/cc. The theoretical density of a perfect RDX crystal is 1.806 g/cc. This yields 99.43% of the theoretical maximum density (TMD). For two HAAP RDX lots the average density was 1.786 ± 0.002 g/cc, only 98.89% TMD. Several other techniques were used for preliminary characterization of one lot of French IRDX and two lot of HAAP RDX. Light scattering, SEM and polarized optical microscopy (POM) showed that SNPE and Holston RDX had the appropriate particle size distribution for Class 1 RDX. High performance liquid chromatography showed quantities of HMX in HAAP RDX. French IRDX also showed a 1.1 C higher melting point compared to HAAP RDX in the differential scanning calorimetry (DSC) consistent with no melting point depression due to the HMX contaminant. A second part of the program involved characterization of Holston RDX recrystallized using the French process. After reprocessing the average density of the Holston RDX was increased to 1.7907 g/cc. Apparently HMX in RDX can act as a nucleating agent in the French RDX recrystallization process. The French IRDX contained no HMX, which is assumed to account for its higher density and narrower density distribution. Reprocessing of RDX from Holston improved the average density compared to the original Holston RDX, but the resulting HIRDX was not as dense as the original French IRDX. Recrystallized Holston IRDX crystals were much larger (3-500 (micro)m or more) then either the original class 1 HAAP RDX or French

  10. Self-interaction corrections in density functional theory

    International Nuclear Information System (INIS)

    Tsuneda, Takao; Hirao, Kimihiko

    2014-01-01

    Self-interaction corrections for Kohn-Sham density functional theory are reviewed for their physical meanings, formulations, and applications. The self-interaction corrections get rid of the self-interaction error, which is the sum of the Coulomb and exchange self-interactions that remains because of the use of an approximate exchange functional. The most frequently used self-interaction correction is the Perdew-Zunger correction. However, this correction leads to instabilities in the electronic state calculations of molecules. To avoid these instabilities, several self-interaction corrections have been developed on the basis of the characteristic behaviors of self-interacting electrons, which have no two-electron interactions. These include the von Weizsäcker kinetic energy and long-range (far-from-nucleus) asymptotic correction. Applications of self-interaction corrections have shown that the self-interaction error has a serious effect on the states of core electrons, but it has a smaller than expected effect on valence electrons. This finding is supported by the fact that the distribution of self-interacting electrons indicates that they are near atomic nuclei rather than in chemical bonds

  11. Imaginary time density-density correlations for two-dimensional electron gases at high density

    Energy Technology Data Exchange (ETDEWEB)

    Motta, M.; Galli, D. E. [Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Moroni, S. [IOM-CNR DEMOCRITOS National Simulation Center and SISSA, Via Bonomea 265, 34136 Trieste (Italy); Vitali, E. [Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795 (United States)

    2015-10-28

    We evaluate imaginary time density-density correlation functions for two-dimensional homogeneous electron gases of up to 42 particles in the continuum using the phaseless auxiliary field quantum Monte Carlo method. We use periodic boundary conditions and up to 300 plane waves as basis set elements. We show that such methodology, once equipped with suitable numerical stabilization techniques necessary to deal with exponentials, products, and inversions of large matrices, gives access to the calculation of imaginary time correlation functions for medium-sized systems. We discuss the numerical stabilization techniques and the computational complexity of the methodology and we present the limitations related to the size of the systems on a quantitative basis. We perform the inverse Laplace transform of the obtained density-density correlation functions, assessing the ability of the phaseless auxiliary field quantum Monte Carlo method to evaluate dynamical properties of medium-sized homogeneous fermion systems.

  12. Metabolism of cholesteryl esters of rat very low density lipoproteins.

    Science.gov (United States)

    Faergeman, O; Havel, R J

    1975-06-01

    Rat very low density lipoproteins (d smaller than 1.006), biologically labeled in esterified and free cholesterol, were obtained form serum 6 h after intravenous injection of particulate (3-H) cholesterol. When injected into recipient animals, the esterified cholesterol was cleared form plasma with a half-life of 5 min. After 15 min, 71% of the injected esterified (3-H) cholesterol had been taken up by the liver, where it was rapidly hydrolyzed. After 60 min only 3.3% of the amount injected had been transferred, via lipoproteins of intermediate density, to the low density lipoproteins of plasma (d 1.019-1.063). Both uptake in the liver and transfer to low density lipoproteins occurred without change of distribution of 3-H in the various cholesteryl esters. 3-H appearing in esterified cholesterol of high density lipoproteins (d greater than 1.063) was derived from esterification, presumably by lecithin: cholesterol acyltransferase, of simultaneously injected free (3-H) cholesterol. Content of free (3-H) cholesterol in the very low density lipoproteins used for injection could be reduced substantially by incubation with erythrocytes. This procedure, however, increased the rate of clearance of the lipoproteins after injection into recipient rats. These studies show that hepatic removal is the major catabolic pathway for cholesteryl esters of rat very low density lipoproteins and that transfer to low density lipoproteins occurs to only a minor extent.

  13. Stochastic transport models for mixing in variable-density turbulence

    Science.gov (United States)

    Bakosi, J.; Ristorcelli, J. R.

    2011-11-01

    In variable-density (VD) turbulent mixing, where very-different- density materials coexist, the density fluctuations can be an order of magnitude larger than their mean. Density fluctuations are non-negligible in the inertia terms of the Navier-Stokes equation which has both quadratic and cubic nonlinearities. Very different mixing rates of different materials give rise to large differential accelerations and some fundamentally new physics that is not seen in constant-density turbulence. In VD flows material mixing is active in a sense far stronger than that applied in the Boussinesq approximation of buoyantly-driven flows: the mass fraction fluctuations are coupled to each other and to the fluid momentum. Statistical modeling of VD mixing requires accounting for basic constraints that are not important in the small-density-fluctuation passive-scalar-mixing approximation: the unit-sum of mass fractions, bounded sample space, and the highly skewed nature of the probability densities become essential. We derive a transport equation for the joint probability of mass fractions, equivalent to a system of stochastic differential equations, that is consistent with VD mixing in multi-component turbulence and consistently reduces to passive scalar mixing in constant-density flows.

  14. Comparison of density estimators. [Estimation of probability density functions

    Energy Technology Data Exchange (ETDEWEB)

    Kao, S.; Monahan, J.F.

    1977-09-01

    Recent work in the field of probability density estimation has included the introduction of some new methods, such as the polynomial and spline methods and the nearest neighbor method, and the study of asymptotic properties in depth. This earlier work is summarized here. In addition, the computational complexity of the various algorithms is analyzed, as are some simulations. The object is to compare the performance of the various methods in small samples and their sensitivity to change in their parameters, and to attempt to discover at what point a sample is so small that density estimation can no longer be worthwhile. (RWR)

  15. Statistical theory of electron densities

    International Nuclear Information System (INIS)

    Pratt, L.R.; Hoffman, G.G.; Harris, R.A.

    1988-01-01

    An optimized Thomas--Fermi theory is proposed which retains the simplicity of the original theory and is a suitable reference theory for Monte Carlo density functional treatments of condensed materials. The key ingredient of the optimized theory is a neighborhood sampled potential which contains effects of the inhomogeneities in the one-electron potential. In contrast to the traditional Thomas--Fermi approach, the optimized theory predicts a finite electron density in the vicinity of a nucleus. Consideration of the example of an ideal electron gas subject to a central Coulomb field indicates that implementation of the approach is straightforward. The optimized theory is found to fail completely when a classically forbidden region is approached. However, these circumstances are not of primary interest for calculations of interatomic forces. It is shown how the energy functional of the density may be constructed by integration of a generalized Hellmann--Feynman relation. This generalized Hellmann--Feynman relation proves to be equivalent to the variational principle of density functional quantum mechanics, and, therefore, the present density theory can be viewed as a variational consequence of the constructed energy functional

  16. Reduced abrasion drilling fluid

    NARCIS (Netherlands)

    2010-01-01

    A reduced abrasion drilling fluid system and method of drilling a borehole by circulating the reduced abrasion drilling fluid through the borehole is disclosed. The reduced abrasion drilling fluid comprises a drilling fluid, a first additive and a weighting agent, wherein the weighting agent has a

  17. Reduced abrasion drilling fluid

    NARCIS (Netherlands)

    2012-01-01

    A reduced abrasion drilling fluid system and method of drilling a borehole by circulating the reduced abrasion drilling fluid through the borehole is disclosed. The reduced abrasion drilling fluid comprises a drilling fluid, a first additive and a weighting agent, wherein the weighting agent has a

  18. Current interruption by density depression

    International Nuclear Information System (INIS)

    Wagner, J.S.; Tajima, T.; Akasofu, S.I.

    1985-04-01

    Using a one-dimensional electrostatic particle code, we examine processes associated with current interruption in a collisionless plasma when a density depression is present along the current channel. Current interruption due to double layers was suggested by Alfven and Carlqvist (1967) as a cause of solar flares. At a local density depression, plasma instabilities caused by an electron current flow are accentuated, leading to current disruption. Our simulation study encompasses a wide range of the parameters in such a way that under appropriate conditions, both the Alfven and Carlqvist (1967) regime and the Smith and Priest (1972) regime take place. In the latter regime the density depression decays into a stationary structure (''ion-acoustic layer'') which spawns a series of ion-acoustic ''solitons'' and ion phase space holes travelling upstream. A large inductance of the current circuit tends to enhance the plasma instabilities

  19. Sleep spindle density in narcolepsy

    DEFF Research Database (Denmark)

    Christensen, Julie Anja Engelhard; Nikolic, Miki; Hvidtfelt, Mathias

    2017-01-01

    BACKGROUND: Patients with narcolepsy type 1 (NT1) show alterations in sleep stage transitions, rapid-eye-movement (REM) and non-REM sleep due to the loss of hypocretinergic signaling. However, the sleep microstructure has not yet been evaluated in these patients. We aimed to evaluate whether...... the sleep spindle (SS) density is altered in patients with NT1 compared to controls and patients with narcolepsy type 2 (NT2). METHODS: All-night polysomnographic recordings from 28 NT1 patients, 19 NT2 patients, 20 controls (C) with narcolepsy-like symptoms, but with normal cerebrospinal fluid hypocretin...... levels and multiple sleep latency tests, and 18 healthy controls (HC) were included. Unspecified, slow, and fast SS were automatically detected, and SS densities were defined as number per minute and were computed across sleep stages and sleep cycles. The between-cycle trends of SS densities in N2...

  20. High Energy Density Laboratory Astrophysics

    CERN Document Server

    Lebedev, Sergey V

    2007-01-01

    During the past decade, research teams around the world have developed astrophysics-relevant research utilizing high energy-density facilities such as intense lasers and z-pinches. Every two years, at the International conference on High Energy Density Laboratory Astrophysics, scientists interested in this emerging field discuss the progress in topics covering: - Stellar evolution, stellar envelopes, opacities, radiation transport - Planetary Interiors, high-pressure EOS, dense plasma atomic physics - Supernovae, gamma-ray bursts, exploding systems, strong shocks, turbulent mixing - Supernova remnants, shock processing, radiative shocks - Astrophysical jets, high-Mach-number flows, magnetized radiative jets, magnetic reconnection - Compact object accretion disks, x-ray photoionized plasmas - Ultrastrong fields, particle acceleration, collisionless shocks. These proceedings cover many of the invited and contributed papers presented at the 6th International Conference on High Energy Density Laboratory Astrophys...

  1. Energy vs. density on paths toward exact density functionals

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2018-01-01

    Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a “path”. Here I use the Hohenberg-Kohn theorems and the definition of normality by Burke et al. to define a path toward exactness...

  2. Reducing Spatial Data Complexity for Classification Models

    International Nuclear Information System (INIS)

    Ruta, Dymitr; Gabrys, Bogdan

    2007-01-01

    Intelligent data analytics gradually becomes a day-to-day reality of today's businesses. However, despite rapidly increasing storage and computational power current state-of-the-art predictive models still can not handle massive and noisy corporate data warehouses. What is more adaptive and real-time operational environment requires multiple models to be frequently retrained which further hinders their use. Various data reduction techniques ranging from data sampling up to density retention models attempt to address this challenge by capturing a summarised data structure, yet they either do not account for labelled data or degrade the classification performance of the model trained on the condensed dataset. Our response is a proposition of a new general framework for reducing the complexity of labelled data by means of controlled spatial redistribution of class densities in the input space. On the example of Parzen Labelled Data Compressor (PLDC) we demonstrate a simulatory data condensation process directly inspired by the electrostatic field interaction where the data are moved and merged following the attracting and repelling interactions with the other labelled data. The process is controlled by the class density function built on the original data that acts as a class-sensitive potential field ensuring preservation of the original class density distributions, yet allowing data to rearrange and merge joining together their soft class partitions. As a result we achieved a model that reduces the labelled datasets much further than any competitive approaches yet with the maximum retention of the original class densities and hence the classification performance. PLDC leaves the reduced dataset with the soft accumulative class weights allowing for efficient online updates and as shown in a series of experiments if coupled with Parzen Density Classifier (PDC) significantly outperforms competitive data condensation methods in terms of classification performance at the

  3. Reducing Spatial Data Complexity for Classification Models

    Science.gov (United States)

    Ruta, Dymitr; Gabrys, Bogdan

    2007-11-01

    Intelligent data analytics gradually becomes a day-to-day reality of today's businesses. However, despite rapidly increasing storage and computational power current state-of-the-art predictive models still can not handle massive and noisy corporate data warehouses. What is more adaptive and real-time operational environment requires multiple models to be frequently retrained which further hinders their use. Various data reduction techniques ranging from data sampling up to density retention models attempt to address this challenge by capturing a summarised data structure, yet they either do not account for labelled data or degrade the classification performance of the model trained on the condensed dataset. Our response is a proposition of a new general framework for reducing the complexity of labelled data by means of controlled spatial redistribution of class densities in the input space. On the example of Parzen Labelled Data Compressor (PLDC) we demonstrate a simulatory data condensation process directly inspired by the electrostatic field interaction where the data are moved and merged following the attracting and repelling interactions with the other labelled data. The process is controlled by the class density function built on the original data that acts as a class-sensitive potential field ensuring preservation of the original class density distributions, yet allowing data to rearrange and merge joining together their soft class partitions. As a result we achieved a model that reduces the labelled datasets much further than any competitive approaches yet with the maximum retention of the original class densities and hence the classification performance. PLDC leaves the reduced dataset with the soft accumulative class weights allowing for efficient online updates and as shown in a series of experiments if coupled with Parzen Density Classifier (PDC) significantly outperforms competitive data condensation methods in terms of classification performance at the

  4. Density dependence of the nuclear energy-density functional

    Science.gov (United States)

    Papakonstantinou, Panagiota; Park, Tae-Sun; Lim, Yeunhwan; Hyun, Chang Ho

    2018-01-01

    Background: The explicit density dependence in the coupling coefficients entering the nonrelativistic nuclear energy-density functional (EDF) is understood to encode effects of three-nucleon forces and dynamical correlations. The necessity for the density-dependent coupling coefficients to assume the form of a preferably small fractional power of the density ρ is empirical and the power is often chosen arbitrarily. Consequently, precision-oriented parametrizations risk overfitting in the regime of saturation and extrapolations in dilute or dense matter may lose predictive power. Purpose: Beginning with the observation that the Fermi momentum kF, i.e., the cubic root of the density, is a key variable in the description of Fermi systems, we first wish to examine if a power hierarchy in a kF expansion can be inferred from the properties of homogeneous matter in a domain of densities, which is relevant for nuclear structure and neutron stars. For subsequent applications we want to determine a functional that is of good quality but not overtrained. Method: For the EDF, we fit systematically polynomial and other functions of ρ1 /3 to existing microscopic, variational calculations of the energy of symmetric and pure neutron matter (pseudodata) and analyze the behavior of the fits. We select a form and a set of parameters, which we found robust, and examine the parameters' naturalness and the quality of resulting extrapolations. Results: A statistical analysis confirms that low-order terms such as ρ1 /3 and ρ2 /3 are the most relevant ones in the nuclear EDF beyond lowest order. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one density-dependent term in nonrelativistic EDFs. The functional we propose easily accommodates known or adopted properties of nuclear matter near saturation. More importantly, upon extrapolation to dilute or asymmetric matter, it reproduces a range of existing microscopic

  5. Simulating QCD at finite density

    CERN Document Server

    de Forcrand, Philippe

    2009-01-01

    In this review, I recall the nature and the inevitability of the "sign problem" which plagues attempts to simulate lattice QCD at finite baryon density. I present the main approaches used to circumvent the sign problem at small chemical potential. I sketch how one can predict analytically the severity of the sign problem, as well as the numerically accessible range of baryon densities. I review progress towards the determination of the pseudo-critical temperature T_c(mu), and towards the identification of a possible QCD critical point. Some promising advances with non-standard approaches are reviewed.

  6. Momentum density maps for molecules

    International Nuclear Information System (INIS)

    Cook, J.P.D.; Brion, C.E.

    1982-01-01

    Momentum-space and position-space molecular orbital density functions computed from LCAO-MO-SCF wavefunctions are used to rationalize the shapes of some momentum distributions measured by binary (e,2e) spectroscopy. A set of simple rules is presented which enable one to sketch the momentum density function and the momentum distribution from a knowledge of the position-space wavefunction and the properties and effects of the Fourier Transform and the spherical average. Selected molecular orbitals of H 2 , N 2 and CO 2 are used to illustrate this work

  7. Photoionization and High Density Gas

    Science.gov (United States)

    Kallman, T.; Bautista, M.; White, Nicholas E. (Technical Monitor)

    2002-01-01

    We present results of calculations using the XSTAR version 2 computer code. This code is loosely based on the XSTAR v.1 code which has been available for public use for some time. However it represents an improvement and update in several major respects, including atomic data, code structure, user interface, and improved physical description of ionization/excitation. In particular, it now is applicable to high density situations in which significant excited atomic level populations are likely to occur. We describe the computational techniques and assumptions, and present sample runs with particular emphasis on high density situations.

  8. Flashing coupled density wave oscillation

    International Nuclear Information System (INIS)

    Jiang Shengyao; Wu Xinxin; Zhang Youjie

    1997-07-01

    The experiment was performed on the test loop (HRTL-5), which simulates the geometry and system design of the 5 MW reactor. The phenomenon and mechanism of different kinds of two-phase flow instabilities, namely geyser instability, flashing instability and flashing coupled density wave instability are described. The especially interpreted flashing coupled density wave instability has never been studied well, it is analyzed by using a one-dimensional non-thermo equilibrium two-phase flow drift model computer code. Calculations are in good agreement with the experiment results. (5 refs.,5 figs., 1 tab.)

  9. High-density multicore fibers

    DEFF Research Database (Denmark)

    Takenaga, K.; Matsuo, S.; Saitoh, K.

    2016-01-01

    High-density single-mode multicore fibers were designed and fabricated. A heterogeneous 30-core fiber realized a low crosstalk of −55 dB. A quasi-single-mode homogeneous 31-core fiber attained the highest core count as a single-mode multicore fiber.......High-density single-mode multicore fibers were designed and fabricated. A heterogeneous 30-core fiber realized a low crosstalk of −55 dB. A quasi-single-mode homogeneous 31-core fiber attained the highest core count as a single-mode multicore fiber....

  10. High density operation in pulsator

    International Nuclear Information System (INIS)

    Klueber, O.; Cannici, B.; Engelhardt, W.; Gernhardt, J.; Glock, E.; Karger, F.; Lisitano, G.; Mayer, H.M.; Meisel, D.; Morandi, P.

    1976-03-01

    This report summarizes the results of experiments at high electron densities (>10 14 cm -3 ) which have been achieved by pulsed gas inflow during the discharge. At these densities a regime is established which is characterized by βsub(p) > 1, nsub(i) approximately nsub(e), Tsub(i) approximately Tsub(e) and tausub(E) proportional to nsub(e). Thus the toroidal magnetic field contributes considerably to the plasma confinement and the ions constitute almost half of the plasma pressure. Furthermore, the confinement is appreciably improved and the plasma becomes impermeable to hot neutrals. (orig.) [de

  11. Dietary Rhus coriaria L. powder reduces the blood cholesterol ...

    African Journals Online (AJOL)

    Dietary Rhus coriaria L. powder reduces the blood cholesterol, VLDL-c and ... of total cholesterol (TC), triglyceride (TG), high density lipoprotein (HDL-c), low ... birds had higher feed conversion ratio compared with birds in the other treatments.

  12. Effective Area and Charge Density of Iridium Oxide Neural Electrodes

    International Nuclear Information System (INIS)

    Harris, Alexander R.; Paolini, Antonio G.; Wallace, Gordon G.

    2017-01-01

    The effective electrode area and charge density of iridium metal and anodically activated iridium has been measured by optical and electrochemical techniques. The degree of electrode activation could be assessed by changes in electrode colour. The reduction charge, activation charge, number of activation pulses and charge density were all strongly correlated. Activated iridium showed slow electron transfer kinetics for reduction of a dissolved redox species. At fast voltammetric scan rates the linear diffusion electroactive area was unaffected by iridium activation. At slow voltammetric scan rates, the steady state diffusion electroactive area was reduced by iridium activation. The steady state current was consistent with a ring electrode geometry, with lateral resistance reducing the electrode area. Slow electron transfer on activated iridium would require a larger overpotential to reduce or oxidise dissolved species in tissue, limiting the electrodes charge capacity but also reducing the likelihood of generating toxic species in vivo.

  13. Creating Great Neighborhoods: Density in Your Community

    Science.gov (United States)

    This report highlights nine community-led efforts to create vibrant neighborhoods through density, discusses the connections between smart growth and density, and introduces design principles to ensure that density becomes a community asset.

  14. Level densities in nuclear physics

    International Nuclear Information System (INIS)

    Beckerman, M.

    1978-01-01

    In the independent-particle model nucleons move independently in a central potential. There is a well-defined set of single- particle orbitals, each nucleon occupies one of these orbitals subject to Fermi statistics, and the total energy of the nucleus is equal to the sum of the energies of the individual nucleons. The basic question is the range of validity of this Fermi gas description and, in particular, the roles of the residual interactions and collective modes. A detailed examination of experimental level densities in light-mass system is given to provide some insight into these questions. Level densities over the first 10 MeV or so in excitation energy as deduced from neutron and proton resonances data and from spectra of low-lying bound levels are discussed. To exhibit some of the salient features of these data comparisons to independent-particle (shell) model calculations are presented. Shell structure is predicted to manifest itself through discontinuities in the single-particle level density at the Fermi energy and through variatons in the occupancy of the valence orbitals. These predictions are examined through combinatorial calculations performed with the Grover [Phys. Rev., 157, 832(1967), 185 1303(1969)] odometer method. Before the discussion of the experimenta results, statistical mechanical level densities for spherical nuclei are reviewed. After consideration of deformed nuclei, the conclusions resulting from this work are drawn. 7 figures, 3 tables

  15. Solar corona electron density distribution

    International Nuclear Information System (INIS)

    Esposito, P.B.; Edenhofer, P.; Lueneburg, E.

    1980-01-01

    Three and one-half months of single-frequency (f= 0 2.2 x 10 9 Hz) time delay data (earth-to-spacecraft and return signal travel time) were acquired from the Helios 2 spacecraft around the time of its solar occupation (May 16, 1976). Following the determination of the spacecraft trajectory the excess time delay due to the integrated effect of free electrons along the signal's ray path could be separated and modeled. An average solar corona, equatorial, electron density profile, during solar minimum, was deduced from time delay measurements acquired within 5--60 solar radii (R/sub S/) of the sun. As a point of reference, at 10 R/sub S/ from the sun we find an average electron density of 4500 el cm -3 . However, there appears to be an asymmtry in the electron density as the ray path moved from the west (preoccultation) to east (post-occulation) solar limb. This may be related to the fact that during entry into occulation the heliographic latitude of the ray path (at closes approach to the sun) was about 6 0 , whereas during exit it became -7 0 . The Helios electron density model is compared with similar models deduced from a variety of different experimental techniques. Within 5--20 R/sub S/ of the sun the models separate according to solar minimum or maximum conditions; however, anomalies are evident

  16. Electron densities in planetary nebulae

    International Nuclear Information System (INIS)

    Stanghellini, L.; Kaler, J.B.

    1989-01-01

    Electron densities for 146 planetary nebulae have been obtained for analyzing a large sample of forbidden lines by interpolating theoretical curves obtained from solutions of the five-level atoms using up-to-date collision strengths and transition probabilities. Electron temperatures were derived from forbidden N II and/or forbidden O III lines or were estimated from the He II 4686 A line strengths. The forbidden O II densities are generally lower than those from forbidden Cl III by an average factor of 0.65. For data sets in which forbidden O II and forbidden S II were observed in common, the forbidden O II values drop to 0.84 that of the forbidden S II, implying that the outermost parts of the nebulae might have elevated densities. The forbidden Cl II and forbidden Ar IV densities show the best correlation, especially where they have been obtained from common data sets. The data give results within 30 percent of one another, assuming homogeneous nebulae. 106 refs

  17. High density matter at RHIC

    Indian Academy of Sciences (India)

    QCD predicts a phase transition between hadronic matter and a quark-gluon plasma at high energy density. The relativistic heavy ion collider (RHIC) at Brookhaven National Laboratory is a new facility dedicated to the experimental study of matter under extreme conditions. Already the first round of experimental results at ...

  18. density-dependent selection revisited

    Indian Academy of Sciences (India)

    Unknown

    is a more useful way of looking at density-dependent selection, and then go on ... these models was that the condition for maintenance of ... In a way, their formulation may be viewed as ... different than competition among species, and typical.

  19. Modern charge-density analysis

    CERN Document Server

    Gatti, Carlo

    2012-01-01

    Focusing on developments from the past 10-15 years, this volume presents an objective overview of the research in charge density analysis. The most promising methodologies are included, in addition to powerful interpretative tools and a survey of important areas of research.

  20. Optimization of Barron density estimates

    Czech Academy of Sciences Publication Activity Database

    Vajda, Igor; van der Meulen, E. C.

    2001-01-01

    Roč. 47, č. 5 (2001), s. 1867-1883 ISSN 0018-9448 R&D Projects: GA ČR GA102/99/1137 Grant - others:Copernicus(XE) 579 Institutional research plan: AV0Z1075907 Keywords : Barron estimator * chi-square criterion * density estimation Subject RIV: BD - Theory of Information Impact factor: 2.077, year: 2001