WorldWideScience

Sample records for basis set convergence

  1. The Convergence of CASSCF Energies to the Complete Basis Set Limit

    National Research Council Canada - National Science Library

    Petersson, George A; Malick, David K; Frisch, Michael J; Braunstein, Matthew

    2005-01-01

    Examination of the convergence of full valence CASSCF energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant Hartree-Fock energies...

  2. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Souza, Fabio A. L. de; Jorge, Francisco E., E-mail: jorge@cce.ufes.br [Departamento de Fisica, Universidade Federal do Espirito Santo, 29060-900 Vitoria-ES (Brazil)

    2013-07-15

    A hierarchical sequence of all-electron segmented contracted basis sets of double, triple and quadruple zeta valence qualities plus polarization functions augmented with diffuse functions for the atoms from H to Ar was constructed. A systematic study of basis sets required to obtain reliable and accurate values of static dipole polarizabilities of lithium and sodium clusters (n = 2, 4, 6 and 8) at their optimized equilibrium geometries is reported. Three methods are examined: Hartree-Fock (HF), second-order Moeller-Plesset perturbation theory (MP2), and density functional theory (DFT). By direct calculations or by fitting the directly calculated values through one extrapolation scheme, estimates of the HF, MP2 and DFT complete basis set limits were obtained. Comparison with experimental and theoretical data reported previously in the literature is done (author)

  3. On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water

    DEFF Research Database (Denmark)

    Faber, Rasmus; Buczek, Aneta; Kupka, Teobald

    2017-01-01

    The method and basis set dependence of zero-point vibrational corrections (ZPVC) to NMR shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree-Fock (HF), second-order Møller-Plesset perturbation theory (MP2...... convergence of the vibrational corrections is not monotonic and that very large basis sets are needed before a reasonable extrapolation to the basis set limit can be performed. Furthermore, our results suggest that coupled cluster methods and a decent basis set are required before the error of the electronic...

  4. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Witte, Jonathon [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Neaton, Jeffrey B. [Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics, University of California, Berkeley, California 94720 (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, California 94720 (United States); Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2016-05-21

    With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

  5. On the Convergence of the ccJ-pVXZ and pcJ-n Basis Sets in CCSD Calculations of Nuclear Spin-Spin Coupling Constants

    DEFF Research Database (Denmark)

    Faber, Rasmus; Sauer, Stephan P. A.

    2018-01-01

    The basis set convergence of nuclear spin-spin coupling constants (SSCC) calculated at the coupled cluster singles and doubles (CCSD) level has been investigated for ten difficult molecules. Eight of the molecules contain fluorine atoms and nine contain double or triple bonds. Results obtained us...

  6. Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules

    Czech Academy of Sciences Publication Activity Database

    Kupka, T.; Nieradka, M.; Stachów, M.; Pluta, T.; Nowak, P.; Kjaer, H.; Kongsted, J.; Kaminský, Jakub

    2012-01-01

    Roč. 116, č. 14 (2012), s. 3728-3738 ISSN 1089-5639 R&D Projects: GA ČR GPP208/10/P356 Institutional research plan: CEZ:AV0Z40550506 Keywords : consistent basis-sets * density-functional methods * ab-inition calculations * polarization propagator approximation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.771, year: 2012

  7. Hausdorff convergence of Julia sets

    NARCIS (Netherlands)

    Krauskopf, B; Kriete, H

    1999-01-01

    Consider a sequence {g(d)}(d is an element of N) converging uniformly on compact sets to g, where g and g(d) are meromorphic functions on C. We show that the Julia sets J(g(d)) converge to the Julia set J(g) in the Hausdorff metric, if the Fatou set F(g) is the union of basins of attracting periodic

  8. Symmetry Adapted Basis Sets

    DEFF Research Database (Denmark)

    Avery, John Scales; Rettrup, Sten; Avery, James Emil

    In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding...... in such problems can be much reduced by making use of symmetry-adapted basis functions. The conventional method for generating symmetry-adapted basis sets is through the application of group theory, but this can be difficult. This book describes an easier method for generating symmetry-adapted basis sets...

  9. Dynamical basis set

    International Nuclear Information System (INIS)

    Blanco, M.; Heller, E.J.

    1985-01-01

    A new Cartesian basis set is defined that is suitable for the representation of molecular vibration-rotation bound states. The Cartesian basis functions are superpositions of semiclassical states generated through the use of classical trajectories that conform to the intrinsic dynamics of the molecule. Although semiclassical input is employed, the method becomes ab initio through the standard matrix diagonalization variational method. Special attention is given to classical-quantum correspondences for angular momentum. In particular, it is shown that the use of semiclassical information preferentially leads to angular momentum eigenstates with magnetic quantum number Vertical BarMVertical Bar equal to the total angular momentum J. The present method offers a reliable technique for representing highly excited vibrational-rotational states where perturbation techniques are no longer applicable

  10. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    International Nuclear Information System (INIS)

    Spackman, Peter R.; Karton, Amir

    2015-01-01

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L α two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol –1 . The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol –1

  11. Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

    Energy Technology Data Exchange (ETDEWEB)

    Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au [School of Chemistry and Biochemistry, The University of Western Australia, Perth, WA 6009 (Australia)

    2015-05-15

    Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.

  12. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Bollinger, Mikkel; Jacobsen, Karsten Wedel

    2003-01-01

    . The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

  13. Basis convergence of range-separated density-functional theory.

    Science.gov (United States)

    Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

    2015-02-21

    Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

  14. Independent Molecular Basis of Convergent Highland Adaptation in Maize

    Science.gov (United States)

    Takuno, Shohei; Ralph, Peter; Swarts, Kelly; Elshire, Rob J.; Glaubitz, Jeffrey C.; Buckler, Edward S.; Hufford, Matthew B.; Ross-Ibarra, Jeffrey

    2015-01-01

    Convergent evolution is the independent evolution of similar traits in different species or lineages of the same species; this often is a result of adaptation to similar environments, a process referred to as convergent adaptation. We investigate here the molecular basis of convergent adaptation in maize to highland climates in Mesoamerica and South America, using genome-wide SNP data. Taking advantage of archaeological data on the arrival of maize to the highlands, we infer demographic models for both populations, identifying evidence of a strong bottleneck and rapid expansion in South America. We use these models to then identify loci showing an excess of differentiation as a means of identifying putative targets of natural selection and compare our results to expectations from recently developed theory on convergent adaptation. Consistent with predictions across a wide parameter space, we see limited evidence for convergent evolution at the nucleotide level in spite of strong similarities in overall phenotypes. Instead, we show that selection appears to have predominantly acted on standing genetic variation and that introgression from wild teosinte populations appears to have played a role in highland adaptation in Mexican maize. PMID:26078279

  15. A note on non-converging Julia sets

    NARCIS (Netherlands)

    Krauskopf, B; Kriete, H

    We consider a sequence of entire functions (g(m)) converging to a limit function g locally uniformly on C. It is claimed by Kisaka that, if the Fatou set F(g) of the limit function is the union of the basins of attracting periodic orbits, then the Julia sets J(g(m)) converge to the Julia set J(g) in

  16. ORBITAL CONNECTIONS FOR PERTURBATION-DEPENDENT BASIS-SETS

    DEFF Research Database (Denmark)

    Olsen, Jeppe; Bak, Keld L.; Ruud, K.

    1995-01-01

    The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantiza......The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second...... quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural...... connection reduces the size of the relaxation term, leading to faster convergence of the response equations. The physical separation of the terms also means that first-order non-adiabatic coupling matrix elements can be obtained in a very simple way from a molecular Hessian calculation....

  17. A note on non-converging Julia sets

    Science.gov (United States)

    Krauskopf, B.; Kriete, H.

    1996-03-01

    We consider a sequence of entire functions 0951-7715/9/2/018/img5 converging to a limit function g locally uniformly on 0951-7715/9/2/018/img6. It is claimed by Kisaka that, if the Fatou set F(g) of the limit function is the union of the basins of attracting periodic orbits, then the Julia sets 0951-7715/9/2/018/img7 converge to the Julia set J(g) in the Hausdorff metric. We show that this is not true in general.

  18. Mechanical basis of morphogenesis and convergent evolution of spiny seashells

    KAUST Repository

    Chirat, R.

    2013-03-25

    Convergent evolution is a phenomenon whereby similar traits evolved independently in not closely related species, and is often interpreted in functional terms. Spines in mollusk seashells are classically interpreted as having repeatedly evolved as a defense in response to shell-crushing predators. Here we consider the morphogenetic process that shapes these structures and underlies their repeated emergence. We develop a mathematical model for spine morphogenesis based on the mechanical interaction between the secreting mantle edge and the calcified shell edge to which the mantle adheres during shell growth. It is demonstrated that a large diversity of spine structures can be accounted for through small variations in control parameters of this natural mechanical process. This physical mechanism suggests that convergent evolution of spines can be understood through a generic morphogenetic process, and provides unique perspectives in understanding the phenotypic evolution of this second largest phylum in the animal kingdom.

  19. Accurate basis set truncation for wavefunction embedding

    Science.gov (United States)

    Barnes, Taylor A.; Goodpaster, Jason D.; Manby, Frederick R.; Miller, Thomas F.

    2013-07-01

    Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)], 10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding.

  20. Entrepreneurial Creativity as a Convergent Basis for Teaching Business Communication

    Science.gov (United States)

    Grenci, Richard T.

    2012-01-01

    Of the "21st Century" business skills of communication, collaboration, creativity, and critical thinking, creativity arguably receives among the least explicit attention in traditional business core curricula. With that in mind, the context of entrepreneurial creativity is put forth as a basis for teaching business communication. By…

  1. Convergence

    Science.gov (United States)

    Darcie, Thomas E.; Doverspike, Robert; Zirngibl, Martin; Korotky, Steven K.

    2005-09-01

    Call for Papers: Convergence The Journal of Optical Networking (JON) invites submissions to a special issue on Convergence. Convergence has become a popular theme in telecommunications, one that has broad implications across all segments of the industry. Continual evolution of technology and applications continues to erase lines between traditionally separate lines of business, with dramatic consequences for vendors, service providers, and consumers. Spectacular advances in all layers of optical networking-leading to abundant, dynamic, cost-effective, and reliable wide-area and local-area connections-have been essential drivers of this evolution. As services and networks continue to evolve towards some notion of convergence, the continued role of optical networks must be explored. One vision of convergence renders all information in a common packet (especially IP) format. This vision is driven by the proliferation of data services. For example, time-division multiplexed (TDM) voice becomes VoIP. Analog cable-television signals become MPEG bits streamed to digital set-top boxes. T1 or OC-N private lines migrate to Ethernet virtual private networks (VPNs). All these packets coexist peacefully within a single packet-routing methodology built on an optical transport layer that combines the flexibility and cost of data networks with telecom-grade reliability. While this vision is appealing in its simplicity and shared widely, specifics of implementation raise many challenges and differences of opinion. For example, many seek to expand the role of Ethernet in these transport networks, while massive efforts are underway to make traditional TDM networks more data friendly within an evolved but backward-compatible SDH/SONET (synchronous digital hierarchy and synchronous optical network) multiplexing hierarchy. From this common underlying theme follow many specific instantiations. Examples include the convergence at the physical, logical, and operational levels of voice and

  2. A *-mixing convergence theorem for convex set valued processes

    Directory of Open Access Journals (Sweden)

    A. de Korvin

    1987-01-01

    Full Text Available In this paper the concept of a *-mixing process is extended to multivalued maps from a probability space into closed, bounded convex sets of a Banach space. The main result, which requires that the Banach space be separable and reflexive, is a convergence theorem for *-mixing sequences which is analogous to the strong law of large numbers. The impetus for studying this problem is provided by a model from information science involving the utilization of feedback data by a decision maker who is uncertain of his goals. The main result is somewhat similar to a theorem for real valued processes and is of interest in its own right.

  3. Basis set approach in the constrained interpolation profile method

    International Nuclear Information System (INIS)

    Utsumi, T.; Koga, J.; Yabe, T.; Ogata, Y.; Matsunaga, E.; Aoki, T.; Sekine, M.

    2003-07-01

    We propose a simple polynomial basis-set that is easily extendable to any desired higher-order accuracy. This method is based on the Constrained Interpolation Profile (CIP) method and the profile is chosen so that the subgrid scale solution approaches the real solution by the constraints from the spatial derivative of the original equation. Thus the solution even on the subgrid scale becomes consistent with the master equation. By increasing the order of the polynomial, this solution quickly converges. 3rd and 5th order polynomials are tested on the one-dimensional Schroedinger equation and are proved to give solutions a few orders of magnitude higher in accuracy than conventional methods for lower-lying eigenstates. (author)

  4. Basis set representation of the electron density at an atomic nucleus.

    Science.gov (United States)

    Mastalerz, Remigius; Widmark, Per-Olof; Roos, Björn Olof; Lindh, Roland; Reiher, Markus

    2010-10-14

    In this paper a detailed investigation of the basis set convergence for the calculation of relativistic electron densities at the position of finite-sized atomic nuclei is presented. The development of Gauss-type basis sets for such electron densities is reported and the effect of different contraction schemes is studied. Results are then presented for picture-change corrected calculations based on the Douglas-Kroll-Hess Hamiltonian. Moreover, the role of electron correlation, the effect of the numerical integration accuracy in density functional calculations, and the convergence with respect to the order of the Douglas-Kroll-Hess Hamiltonian and the picture-change-transformed property operator are studied.

  5. Entanglement patterns in mutually unbiased basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Lawrence, Jay [Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 03755 (United States) and The James Franck Institute, University of Chicago, Chicago, Illinois 60637 (United States)

    2011-08-15

    A few simply stated rules govern the entanglement patterns that can occur in mutually unbiased basis sets (MUBs) and constrain the combinations of such patterns that can coexist in full complements of MUBs. We consider Hilbert spaces of prime power dimensions (D=p{sup N}), as realized by systems of N prime-state particles, where full complements of D+1 MUBs are known to exist, and we assume only that MUBs are eigenbases of generalized Pauli operators, without using any particular construction. The general rules include the following: (1) In any MUB, a given particle appears either in a pure state or totally entangled and (2) in any full MUB complement, each particle is pure in (p+1) bases (not necessarily the same ones) and totally entangled in the remaining (p{sup N}-p). It follows that the maximum number of product bases is p+1 and, when this number is realized, all remaining (p{sup N}-p) bases in the complement are characterized by the total entanglement of every particle. This ''standard distribution'' is inescapable for two-particle systems (of any p), where only product and generalized Bell bases are admissible MUB types. This and the following results generalize previous results for qubits [Phys. Rev. A 65. 032320 (2002); Phys. Rev. A 72, 062310 (2005)] and qutrits [Phys. Rev. A 70, 012302 (2004)], drawing particularly upon [Phys. Rev. A 72, 062310 (2005)]. With three particles there are three MUB types, and these may be combined in (p+2) different ways to form full complements. With N=4, there are 6 MUB types for p=2, but new MUB types become possible with larger p, and these are essential to realizing full complements. With this example, we argue that new MUB types that show new entanglement patterns should enter with every step in N and, also, when N is a prime plus 1, at a critical p value, p=N-1. Such MUBs should play critical roles in filling complements.

  6. The molecular basis of convergence in hemoglobin function in high-altitude Andean birds

    DEFF Research Database (Denmark)

    Storz, Jay; Natarajan, Chandrasekhar; Witt, Christopher C.

    2016-01-01

    was correct that adaptive modifications of Hb function are typically attributable to a small number of substitutions at key positions, then the clear prediction is that the same mutations will be preferentially fixed in different species that have independently evolved Hbs with similar functional properties....... For example, in high-altitude ertebrates that have convergently evolved elevated Hb-O2 affinities, Perutz’s hypothesis predicts that parallel amino acid substitutions should be pervasive. We investigated the predictability of genetic adaptation by examining the molecular basis of convergence in hemoglobin (Hb...

  7. Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme.

    Science.gov (United States)

    Anacker, Tony; Hill, J Grant; Friedrich, Joachim

    2016-04-21

    Minimal basis sets, denoted DSBSenv, based on the segmented basis sets of Ahlrichs and co-workers have been developed for use as environmental basis sets for the domain-specific basis set (DSBS) incremental scheme with the aim of decreasing the CPU requirements of the incremental scheme. The use of these minimal basis sets within explicitly correlated (F12) methods has been enabled by the optimization of matching auxiliary basis sets for use in density fitting of two-electron integrals and resolution of the identity. The accuracy of these auxiliary sets has been validated by calculations on a test set containing small- to medium-sized molecules. The errors due to density fitting are about 2-4 orders of magnitude smaller than the basis set incompleteness error of the DSBSenv orbital basis sets. Additional reductions in computational cost have been tested with the reduced DSBSenv basis sets, in which the highest angular momentum functions of the DSBSenv auxiliary basis sets have been removed. The optimized and reduced basis sets are used in the framework of the domain-specific basis set of the incremental scheme to decrease the computation time without significant loss of accuracy. The computation times and accuracy of the previously used environmental basis and that optimized in this work have been validated with a test set of medium- to large-sized systems. The optimized and reduced DSBSenv basis sets decrease the CPU time by about 15.4% and 19.4% compared with the old environmental basis and retain the accuracy in the absolute energy with standard deviations of 0.99 and 1.06 kJ/mol, respectively.

  8. Set Convergences In Nonlinear Analysis and Optimization (Abstracts) (Convergences en Analyse Multivoque et Unilaterale (Resumes de Conferences),

    Science.gov (United States)

    1992-06-01

    approximation, P.-L. Papini ed., Pitagora Editrice, Bologna, 90-110, 1989. [Az-P.2] D. Az6 and J.-P. Penot, Operations on convergent families of sets...Giorgi, E. Magenes, U. Mosco. Pitagora , Bologna, 131-188, 1979. [D-L] I. Del Prete et M.B. Lignola, On convergence of closed-valued multifunctions, Boll...Approximation", Bagni di Lucca, May 1988, P.L. Papini, ed. Pitagora , Bologna (1988). [6) D. Az6 and J.-P. Penot, Qualitative results about the convergence of

  9. Noisy signal filtration using complex wavelet basis sets

    Science.gov (United States)

    Yaseen, A. S.; Pavlova, O. N.; Pavlov, A. N.

    2017-07-01

    Methods of noisy signal filtration using a discrete wavelet transform (DWT) with real basis sets of the Daubechies family are compared to methods employing a double-density dual-tree complex wavelet transform (DDCWT) with excess (nonorthonormalized) basis sets. Recommendations concerning the choice of filter parameters for minimization of the error of noisy signal filtration are formulated.

  10. KINETIC BALANCE IN CONTRACTED BASIS-SETS FOR RELATIVISTIC CALCULATIONS

    NARCIS (Netherlands)

    VISSCHER, L; AERTS, PJC; VISSER, O; NIEUWPOORT, WC

    1991-01-01

    A demonstration of kinetic balance failure in heavily contracted basis sets is given. Other possible methods of constructing small component basis sets for 4-component relativistic calculations are discussed. The position of the additional negative energy levels in extended balance calculations in

  11. Continuum contributions to dipole oscillator-strength sum rules for hydrogen in finite basis sets

    DEFF Research Database (Denmark)

    Oddershede, Jens; Ogilvie, John F.; Sauer, Stephan P. A.

    2017-01-01

    Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases, but that the conver......Calculations of the continuum contributions to dipole oscillator sum rules for hydrogen are performed using both exact and basis-set representations of the stick spectra of the continuum wave function. We show that the same results are obtained for the sum rules in both cases......, but that the convergence towards the final results with increasing excitation energies included in the sum over states is slower in the basis-set cases when we use the best basis. We argue also that this conclusion most likely holds also for larger atoms or molecules....

  12. Convergence analysis of an iterative method for solving multiple-set ...

    African Journals Online (AJOL)

    set split feasiblity problems in p-uniformly convex Banach spaces which are also uniformly smooth using Bregman distance techniques. We further obtain a strong convergence result for approximating solutions of multiple-set split feasiblity ...

  13. Convergence

    DEFF Research Database (Denmark)

    Madsen, Ole Brun; Nielsen, Jens Frederik Dalsgaard; Schiøler, Henrik

    2002-01-01

    Convergence trends between the WAN Internet area, characterized by best effort service provision, and the real time LAN domain, with requirements for guaranteed services, are identified and discussed. A bilateral evolution is identified, where typical bulk service applications from WAN, such as m......Convergence trends between the WAN Internet area, characterized by best effort service provision, and the real time LAN domain, with requirements for guaranteed services, are identified and discussed. A bilateral evolution is identified, where typical bulk service applications from WAN......, such as multi media, migrate into the RT-LAN domain along with the need for extensible and easily maintainable technology, demanded by such applications, to coexist with QoS demanding applications on a common platform. Meanwhile QoS demand-ing dependable applications find their way out into WAN...

  14. Convergence

    DEFF Research Database (Denmark)

    Prasad, Ramjee

    2009-01-01

    This paper presents the main conclusions which can be drawn from the discussions on Future Communication Systems and lessons on Unpredictable Future of Wireless Communication Systems. Future systems beyond the third generation are already under discussions in international bodies, such as ITU, WW...... and R&D programmes worldwide. The incoming era is characterized by the convergence of networks and access technology and the divergence of applications. Future mobile communication systems should bring something more than only faster data or wireless internet access....

  15. Construction and performance of fully numerical optimum atomic basis sets

    Science.gov (United States)

    Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg

    2011-08-01

    We propose a method for constructing small atomic basis sets that optimally mimic the Kohn-Sham wave functions of an underlying plane-wave calculation. The key quantity of the optimization procedure is the spillage: the relative amount of the occupied Hilbert-space norm lost in the projection onto the atomic basis. To ensure full flexibility in the radial shape, we represent the basis functions by radial momentum-space spline functions. With our approach we reach spillages in the order of 10-4 when using minimal basis sets. Band structure calculations on top of a self-consistent linear-combination-of-atomic-orbitals (LCAO) run reproduce the occupied part of the band structure within a few tens meV. However, minimal basis sets are not flexible enough for obtaining material properties such as the lattice constant and the bulk modulus but require basis sets with f orbitals. Basis sets generated for Si, GaN, Al, and NaCl reach a spillage of ˜10-5 and reproduce lattice constants and bulk moduli within 0.03% and 5%, respectively.

  16. On sets of convergence and divergence of multiple orthogonal series

    International Nuclear Information System (INIS)

    D'yachenko, M I; Kazaryan, K S

    2002-01-01

    Multiple Fourier series with respect to uniformly bounded orthonormal systems (ONSs) are studied. The following results are obtained. Theorem 1. Let Φ={φ n (x)} n=1 ∞ be a complete orthonormal system on [0,1] that is uniformly bounded by M on this interval, assume that m≥2, and let Φ(m)={φ n (x)} nelement ofN m , where φ n (n)=φ n 1 (x 1 )...φ n m (x m ). Then there exists a function f(x) element of L([0,1] m ) cubically diverges on some measurable subset H of [0,1] m with μ m (H)≥1-(1-1/M 2 ) m . Theorem 3. For M>1 and an integer m≥2 let E be an arbitrary measurable subset of [0,1] such that μ(E)=1-1/M 2 . Then there exists a complete orthonormal system Φ on [0,1] uniformly bounded by M there such that the multiple Fourier series of each function f(x) element of L([0,1] m ) with respect to the product system Φ(m) cubically converges to f(x) a.e. on E m . Definitive results in this direction are established also for incomplete uniformly bounded ONSs

  17. Point Set Denoising Using Bootstrap-Based Radial Basis Function.

    Science.gov (United States)

    Liew, Khang Jie; Ramli, Ahmad; Abd Majid, Ahmad

    2016-01-01

    This paper examines the application of a bootstrap test error estimation of radial basis functions, specifically thin-plate spline fitting, in surface smoothing. The presence of noisy data is a common issue of the point set model that is generated from 3D scanning devices, and hence, point set denoising is one of the main concerns in point set modelling. Bootstrap test error estimation, which is applied when searching for the smoothing parameters of radial basis functions, is revisited. The main contribution of this paper is a smoothing algorithm that relies on a bootstrap-based radial basis function. The proposed method incorporates a k-nearest neighbour search and then projects the point set to the approximated thin-plate spline surface. Therefore, the denoising process is achieved, and the features are well preserved. A comparison of the proposed method with other smoothing methods is also carried out in this study.

  18. Pseudospectral sampling of Gaussian basis sets as a new avenue to high-dimensional quantum dynamics

    Science.gov (United States)

    Heaps, Charles

    This thesis presents a novel approach to modeling quantum molecular dynamics (QMD). Theoretical approaches to QMD are essential to understanding and predicting chemical reactivity and spectroscopy. We implement a method based on a trajectory-guided basis set. In this case, the nuclei are propagated in time using classical mechanics. Each nuclear configuration corresponds to a basis function in the quantum mechanical expansion. Using the time-dependent configurations as a basis set, we are able to evolve in time using relatively little information at each time step. We use a basis set of moving frozen (time-independent width) Gaussian functions that are well-known to provide a simple and efficient basis set for nuclear dynamics. We introduce a new perspective to trajectory-guided Gaussian basis sets based on existing numerical methods. The distinction is based on the Galerkin and collocation methods. In the former, the basis set is tested using basis functions, projecting the solution onto the functional space of the problem and requiring integration over all space. In the collocation method, the Dirac delta function tests the basis set, projecting the solution onto discrete points in space. This effectively reduces the integral evaluation to function evaluation, a fundamental characteristic of pseudospectral methods. We adopt this idea for independent trajectory-guided Gaussian basis functions. We investigate a series of anharmonic vibrational models describing dynamics in up to six dimensions. The pseudospectral sampling is found to be as accurate as full integral evaluation, while the former method is fully general and integration is only possible on very particular model potential energy surfaces. Nonadiabatic dynamics are also investigated in models of photodissociation and collinear triatomic vibronic coupling. Using Ehrenfest trajectories to guide the basis set on multiple surfaces, we observe convergence to exact results using hundreds of basis functions

  19. Approaching the Hartree-Fock Limit through the Complementary Auxiliary Basis Set Singles Correction and Auxiliary Basis Sets.

    Science.gov (United States)

    Shaw, Robert A; Hill, J Grant

    2017-04-11

    Auxiliary basis sets for use in the resolution of the identity (RI) approximation in explicitly correlated methods are presented for the elements H-Ar. These extend the cc-pVnZ-F12/OptRI (n = D-Q) auxiliary basis sets of Peterson and co-workers by the addition of a small number of s- and p-functions, optimized so as to yield the greatest complementary auxiliary basis set (CABS) singles correction to the Hartree-Fock energy. The new sets, denoted OptRI+, also lead to a reduction in errors due to the RI approximation and hence an improvement in correlation energies. The atomization energies and heats of formation for a test set of small molecules, and spectroscopic constants for 27 diatomics, calculated at the CCSD(T)-F12b level, are shown to have improved error distributions for the new auxiliary basis sets with negligible additional effort. The OptRI+ sets retain all of the desirable properties of the original OptRI, including the production of smooth potential energy surfaces, while maintaining a compact nature.

  20. An insight into the molecular basis for convergent evolution in fish antifreeze Proteins.

    Science.gov (United States)

    Nath, Abhigyan; Chaube, Radha; Subbiah, Karthikeyan

    2013-08-01

    Antifreeze proteins (AFPs) prevent the growth of ice-crystals in order to enable certain organisms to survive under sub-zero temperature surroundings. These AFPs have evolved from different types of proteins without having any significant structural and sequence similarities among them. However, all the AFPs perform the same function of anti-freeze activity and are a classical example of convergent evolution. We have analyzed fish AFPs at the sequence level, the residue level and the physicochemical property group composition to discover molecular basis for this convergent evolution. Our study on amino acid distribution does not reveal any distinctive feature among AFPs, but comparative study of the AFPs with their close non-AFP homologs based on the physicochemical property group residues revealed some useful information. In particular (a) there is a similar pattern of avoidance and preference of amino acids in Fish AFP subtypes II, III and IV-Aromatic residues are avoided whereas small residues are preferred, (b) like other psychrophilic proteins, AFPs have a similar pattern of preference/avoidance for most of the residues except for Ile, Leu and Arg, and (c) most of the computed amino acids in preferred list are the key functional residues as obtained in previous predicted model of Doxey et al. For the first time this study revealed common patterns of avoidance/preference in fish AFP subtypes II, III and IV. These avoidance/preference lists can further facilitate the identification of key functional residues and can shed more light into the mechanism of antifreeze function. Copyright © 2013 Elsevier Ltd. All rights reserved.

  1. Localized atomic basis set in the projector augmented wave method

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Vanin, Marco; Mortensen, Jens Jørgen

    2009-01-01

    We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...... representation. The possibility to switch seamlessly between the two representations implies that simulations employing the local basis can be fine tuned at the end of the calculation by switching to the grid, thereby combining the strength of the two representations for optimal performance. The implementation...... is tested by calculating atomization energies and equilibrium bulk properties of a variety of molecules and solids, comparing to the grid results. Finally, it is demonstrated how a grid-quality structure optimization can be performed with significantly reduced computational effort by switching between...

  2. Estimates of Quantum Chemical Molecular Characteristics for Complete Basis Sets

    Czech Academy of Sciences Publication Activity Database

    Zahradník, Rudolf; Šroubková, Libuše

    2003-01-01

    Roč. 43, 3/4 (2003), s. 243-265 ISSN 0021-2148 Institutional research plan: CEZ:AV0Z4040901 Keywords : ab initio calculations * basis set extrapolations * quantum chemical Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.722, year: 2003

  3. Improving Stability and Convergence for Adaptive Radial Basis Function Neural Networks Algorithm. (On-Line Harmonics Estimation Application

    Directory of Open Access Journals (Sweden)

    Eyad K Almaita

    2017-03-01

    Keywords: Energy efficiency, Power quality, Radial basis function, neural networks, adaptive, harmonic. Article History: Received Dec 15, 2016; Received in revised form Feb 2nd 2017; Accepted 13rd 2017; Available online How to Cite This Article: Almaita, E.K and Shawawreh J.Al (2017 Improving Stability and Convergence for Adaptive Radial Basis Function Neural Networks Algorithm (On-Line Harmonics Estimation Application.  International Journal of Renewable Energy Develeopment, 6(1, 9-17. http://dx.doi.org/10.14710/ijred.6.1.9-17

  4. The Raman Spectrum of the Squarate (C4O4-2 Anion: An Ab Initio Basis Set Dependence Study

    Directory of Open Access Journals (Sweden)

    Miranda Sandro G. de

    2002-01-01

    Full Text Available The Raman excitation profile of the squarate anion, C4O4-2 , was calculated using ab initio methods at the Hartree-Fock using Linear Response Theory (LRT for six excitation frequencies: 632.5, 514.5, 488.0, 457.9, 363.8 and 337.1 nm. Five basis set functions (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ and Sadlej's polarizability basis set were investigated aiming to evaluate the performance of the 6-31G* set for numerical convergence and computational cost in relation to the larger basis sets. All basis sets reproduce the main spectroscopic features of the Raman spectrum of this anion for the excitation interval investigated. The 6-31G* basis set presented, on average, the same accuracy of numerical results as the larger sets but at a fraction of the computational cost showing that it is suitable for the theoretical investigation of the squarate dianion and its complexes and derivatives.

  5. Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr

    Science.gov (United States)

    Feng, Rulin; Peterson, Kirk A.

    2017-08-01

    New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP0 for PuO2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal

  6. Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

    Science.gov (United States)

    Feng, Rulin; Peterson, Kirk A

    2017-08-28

    New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal

  7. Basis set expansion for inverse problems in plasma diagnostic analysis

    Science.gov (United States)

    Jones, B.; Ruiz, C. L.

    2013-07-01

    A basis set expansion method [V. Dribinski, A. Ossadtchi, V. A. Mandelshtam, and H. Reisler, Rev. Sci. Instrum. 73, 2634 (2002)], 10.1063/1.1482156 is applied to recover physical information about plasma radiation sources from instrument data, which has been forward transformed due to the nature of the measurement technique. This method provides a general approach for inverse problems, and we discuss two specific examples relevant to diagnosing fast z pinches on the 20-25 MA Z machine [M. E. Savage, L. F. Bennett, D. E. Bliss, W. T. Clark, R. S. Coats, J. M. Elizondo, K. R. LeChien, H. C. Harjes, J. M. Lehr, J. E. Maenchen, D. H. McDaniel, M. F. Pasik, T. D. Pointon, A. C. Owen, D. B. Seidel, D. L. Smith, B. S. Stoltzfus, K. W. Struve, W. A. Stygar, L. K. Warne, J. R. Woodworth, C. W. Mendel, K. R. Prestwich, R. W. Shoup, D. L. Johnson, J. P. Corley, K. C. Hodge, T. C. Wagoner, and P. E. Wakeland, in Proceedings of the Pulsed Power Plasma Sciences Conference (IEEE, 2007), p. 979]. First, Abel inversion of time-gated, self-emission x-ray images from a wire array implosion is studied. Second, we present an approach for unfolding neutron time-of-flight measurements from a deuterium gas puff z pinch to recover information about emission time history and energy distribution. Through these examples, we discuss how noise in the measured data limits the practical resolution of the inversion, and how the method handles discontinuities in the source function and artifacts in the projected image. We add to the method a propagation of errors calculation for estimating uncertainties in the inverted solution.

  8. Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

    Science.gov (United States)

    Feller, David; Dixon, David A

    2018-03-08

    Two recent papers in this journal called into question the suitability of the correlation consistent basis sets for density functional theory (DFT) calculations, because the sets were designed for correlated methods such as configuration interaction, perturbation theory, and coupled cluster theory. These papers focused on the ability of the correlation consistent and other basis sets to reproduce total energies, atomization energies, and dipole moments obtained from "quasi-exact" multiwavelet results. Undesirably large errors were observed for the correlation consistent basis sets. One of the papers argued that basis sets specifically optimized for DFT methods were "essential" for obtaining high accuracy. In this work we re-examined the performance of the correlation consistent basis sets by resolving problems with the previous calculations and by making more appropriate basis set choices for the alkali and alkaline-earth metals and second-row elements. When this is done, the statistical errors with respect to the benchmark values and with respect to DFT optimized basis sets are greatly reduced, especially in light of the relatively large intrinsic error of the underlying DFT method. When judged with respect to high-quality Feller-Peterson-Dixon coupled cluster theory atomization energies, the PBE0 DFT method used in the previous studies exhibits a mean absolute deviation more than a factor of 50 larger than the quintuple zeta basis set truncation error.

  9. Robust and fast-converging level set method for side-scan sonar image segmentation

    Science.gov (United States)

    Liu, Yan; Li, Qingwu; Huo, Guanying

    2017-11-01

    A robust and fast-converging level set method is proposed for side-scan sonar (SSS) image segmentation. First, the noise in each sonar image is removed using the adaptive nonlinear complex diffusion filter. Second, k-means clustering is used to obtain the initial presegmentation image from the denoised image, and then the distance maps of the initial contours are reinitialized to guarantee the accuracy of the numerical calculation used in the level set evolution. Finally, the satisfactory segmentation is achieved using a robust variational level set model, where the evolution control parameters are generated by the presegmentation. The proposed method is successfully applied to both synthetic image with speckle noise and real SSS images. Experimental results show that the proposed method needs much less iteration and therefore is much faster than the fuzzy local information c-means clustering method, the level set method using a gamma observation model, and the enhanced region-scalable fitting method. Moreover, the proposed method can usually obtain more accurate segmentation results compared with other methods.

  10. On the performance of atomic natural orbital basis sets: A full configuration interaction study

    International Nuclear Information System (INIS)

    Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.

    1990-01-01

    The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets

  11. The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

    Science.gov (United States)

    Sylvetsky, Nitai; Kesharwani, Manoj K; Martin, Jan M L

    2017-10-07

    We have developed a new basis set family, denoted as aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with additional diffuse functions on the higher angular momenta (i.e., additional d-h functions on non-hydrogen atoms and p-g on hydrogen atoms), optimized for the MP2-F12 energy of the relevant atomic anions. The new basis sets have been benchmarked against electron affinities of the first- and second-row atoms, the W4-17 dataset of total atomization energies, the S66 dataset of noncovalent interactions, the Benchmark Energy and Geometry Data Base water cluster subset, and the WATER23 subset of the GMTKN24 and GMTKN30 benchmark suites. The aVnZ-F12 basis sets displayed excellent performance, not just for electron affinities but also for noncovalent interaction energies of neutral and anionic species. Appropriate CABSs (complementary auxiliary basis sets) were explored for the S66 noncovalent interaction benchmark: between similar-sized basis sets, CABSs were found to be more transferable than generally assumed.

  12. Diversity of burial rates in convergent settings decreased as Earth aged.

    Science.gov (United States)

    Nicoli, Gautier; Moyen, Jean-François; Stevens, Gary

    2016-05-24

    The evolution and the growth of the continental crust is inextricably linked to the evolution of Earth's geodynamic processes. The detrital zircon record within the continental crust, as well as the isotopic composition of this crust, indicates that the amount of juvenile felsic material decreased with time and that in geologically recent times, the generation of new crust is balanced by recycling of the crust back into the mantle within subduction zones. However it cannot always have been so; yet the nature of the crust and the processes of crustal reworking in the Precambrian Earth are not well constrained. Here we use both detrital zircon ages and metamorphic pressure-temperature-time (P-T-t) information from metasedimentary units deposited in proposed convergent settings from Archaean, Proterozoic and Phanerozoic terrains to characterize the evolution of minimum estimates of burial rate (km.Ma(-1)) as a function of the age of the rocks. The demonstrated decrease in burial rate correlates positively with a progressive decrease in the production of juvenile felsic crust in the Archaean and Proterozoic. Burial rates are also more diverse in the Archaean than in modern times. We interpret these features to reflect a progressive decrease in the diversity of tectonic processes from Archaean to present, coupled with the emergence of the uniquely Phanerozoic modern-style collision.

  13. Basis set recommendations for DFT calculations of gas-phase optical rotations at different wavelengths

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan; Jensen, Frank; Kongsted, Jacob

    2012-01-01

    of the optical rotation to the basis set limits for nine small or medium sized molecules, using basis sets developed specifically for DFT and magnetic properties (aug-pcS-n series). We suggest that assignment of absolute configuration by comparisons between theoretical and experimental optical rotations may...

  14. Lateral thinking: 2-D interpretation of thermochronology in convergent orogenic settings

    Science.gov (United States)

    Batt, Geoffrey E.; Brandon, Mark T.

    2002-05-01

    Lateral motion of material relative to the regional thermal and kinematic frameworks is important in the interpretation of thermochronology in convergent orogens. Although cooling ages in denuded settings are commonly linked to exhumation, such data are not related to instantaneous behavior but rather to an integration of the exhumation rates experienced between the thermochronological 'closure' at depth and subsequent exposure at the surface. The short spatial wavelength variation of thermal structure and denudation rate typical of orogenic regions thus renders thermochronometers sensitive to lateral motion during exhumation. The significance of this lateral motion varies in proportion with closure temperature, which controls the depth at which isotopic closure occurs, and hence, the range of time and length scales over which such data integrate sample histories. Different chronometers thus vary in the fundamental aspects of the orogenic character to which they are sensitive. Isotopic systems with high closure temperature are more sensitive to exhumation paths and the variation in denudation and thermal structure across a region, while those of lower closure temperature constrain shorter-term behaviour and more local conditions. Discounting lateral motion through an orogenic region and interpreting cooling ages purely in terms of vertical exhumation can produce ambiguous results because variation in the cooling rate can result from either change in kinematics over time or the translation of samples through spatially varying conditions. Resolving this ambiguity requires explicit consideration of the physical and thermal framework experienced by samples during their exhumation. This can be best achieved through numerical simulations coupling kinematic deformation to thermal evolution. Such an approach allows the thermochronological implications of different kinematic scenarios to be tested, and thus provides an important means of assessing the contribution of

  15. Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    Science.gov (United States)

    Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

    2017-04-01

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

  16. Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

    Science.gov (United States)

    Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

    1990-01-01

    New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

  17. Molecular basis sets - a general similarity-based approach for representing chemical spaces.

    Science.gov (United States)

    Raghavendra, Akshay S; Maggiora, Gerald M

    2007-01-01

    A new method, based on generalized Fourier analysis, is described that utilizes the concept of "molecular basis sets" to represent chemical space within an abstract vector space. The basis vectors in this space are abstract molecular vectors. Inner products among the basis vectors are determined using an ansatz that associates molecular similarities between pairs of molecules with their corresponding inner products. Moreover, the fact that similarities between pairs of molecules are, in essentially all cases, nonzero implies that the abstract molecular basis vectors are nonorthogonal, but since the similarity of a molecule with itself is unity, the molecular vectors are normalized to unity. A symmetric orthogonalization procedure, which optimally preserves the character of the original set of molecular basis vectors, is used to construct appropriate orthonormal basis sets. Molecules can then be represented, in general, by sets of orthonormal "molecule-like" basis vectors within a proper Euclidean vector space. However, the dimension of the space can become quite large. Thus, the work presented here assesses the effect of basis set size on a number of properties including the average squared error and average norm of molecular vectors represented in the space-the results clearly show the expected reduction in average squared error and increase in average norm as the basis set size is increased. Several distance-based statistics are also considered. These include the distribution of distances and their differences with respect to basis sets of differing size and several comparative distance measures such as Spearman rank correlation and Kruscal stress. All of the measures show that, even though the dimension can be high, the chemical spaces they represent, nonetheless, behave in a well-controlled and reasonable manner. Other abstract vector spaces analogous to that described here can also be constructed providing that the appropriate inner products can be directly

  18. New basis set for the prediction of the specific rotation in flexible biological molecules

    DEFF Research Database (Denmark)

    Baranowska-Łaczkowska, Angelika; Z. Łaczkowski, Krzysztof Z. Łaczkowski; Henriksen, Christian

    2016-01-01

    Using a novel method based on increasingly accurate calculations, we obtain the main conformers of a set of flexible molecules. We then employ the recently developed ORP basis set for calculating the specific rotation of the found set carried out at the TD-DFT level of theory. The results are com...

  19. Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities.

    Science.gov (United States)

    Zaleśny, Robert; Baranowska-Łączkowska, Angelika; Medveď, Miroslav; Luis, Josep M

    2015-09-08

    In the present work, we perform an assessment of several property-oriented atomic basis sets in computing (hyper)polarizabilities with a focus on the vibrational contributions. Our analysis encompasses the Pol and LPol-ds basis sets of Sadlej and co-workers, the def2-SVPD and def2-TZVPD basis sets of Rappoport and Furche, and the ORP basis set of Baranowska-Łączkowska and Łączkowski. Additionally, we use the d-aug-cc-pVQZ and aug-cc-pVTZ basis sets of Dunning and co-workers to determine the reference estimates of the investigated electric properties for small- and medium-sized molecules, respectively. We combine these basis sets with ab initio post-Hartree-Fock quantum-chemistry approaches (including the coupled cluster method) to calculate electronic and nuclear relaxation (hyper)polarizabilities of carbon dioxide, formaldehyde, cis-diazene, and a medium-sized Schiff base. The primary finding of our study is that, among all studied property-oriented basis sets, only the def2-TZVPD and ORP basis sets yield nuclear relaxation (hyper)polarizabilities of small molecules with average absolute errors less than 5.5%. A similar accuracy for the nuclear relaxation (hyper)polarizabilites of the studied systems can also be reached using the aug-cc-pVDZ basis set (5.3%), although for more accurate calculations of vibrational contributions, i.e., average absolute errors less than 1%, the aug-cc-pVTZ basis set is recommended. It was also demonstrated that anharmonic contributions to first and second hyperpolarizabilities of a medium-sized Schiff base are particularly difficult to accurately predict at the correlated level using property-oriented basis sets. For instance, the value of the nuclear relaxation first hyperpolarizability computed at the MP2/def2-TZVPD level of theory is roughly 3 times larger than that determined using the aug-cc-pVTZ basis set. We link the failure of the def2-TZVPD basis set with the difficulties in predicting the first-order field

  20. Converging Higher Education Systems in a Global Setting: The Example of France and India

    Science.gov (United States)

    Pilkington, Marc

    2014-01-01

    We present a comparative survey between the French and Indian higher education systems. In spite of their respective idiosyncratic features, we show that the two countries have both evolved comprehensively toward a knowledge-based society, in order to ensure the prosperity of their citizens. Secondly, we single out a threefold convergence between…

  1. Near Hartree-Fock quality GTO basis sets for the second-row atoms

    Science.gov (United States)

    Partridge, Harry

    1987-01-01

    Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

  2. A Hartree–Fock study of the confined helium atom: Local and global basis set approaches

    Energy Technology Data Exchange (ETDEWEB)

    Young, Toby D., E-mail: tyoung@ippt.pan.pl [Zakład Metod Komputerowych, Instytut Podstawowych Prolemów Techniki Polskiej Akademia Nauk, ul. Pawińskiego 5b, 02-106 Warszawa (Poland); Vargas, Rubicelia [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico); Garza, Jorge, E-mail: jgo@xanum.uam.mx [Universidad Autónoma Metropolitana Iztapalapa, División de Ciencias Básicas e Ingenierías, Departamento de Química, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, D.F. C.P. 09340, México (Mexico)

    2016-02-15

    Two different basis set methods are used to calculate atomic energy within Hartree–Fock theory. The first is a local basis set approach using high-order real-space finite elements and the second is a global basis set approach using modified Slater-type orbitals. These two approaches are applied to the confined helium atom and are compared by calculating one- and two-electron contributions to the total energy. As a measure of the quality of the electron density, the cusp condition is analyzed. - Highlights: • Two different basis set methods for atomic Hartree–Fock theory. • Galerkin finite element method and modified Slater-type orbitals. • Confined atom model (helium) under small-to-extreme confinement radii. • Detailed analysis of the electron wave-function and the cusp condition.

  3. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens

    1999-01-01

    Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...

  4. Energy optimized Gaussian basis sets for the atoms T1 - Rn

    International Nuclear Information System (INIS)

    Faegri, K. Jr.

    1987-01-01

    Energy optimized Gaussian basis sets have been derived for the atoms Tl-Rn. Two sets are presented - a (20,16,10,6) set and a (22,17,13,8) set. The smallest sets yield atomic energies 107 to 123 mH above the numerical Hartree-Fock values, while the larger sets give energies 11 mH above the numerical results. Energy trends from the smaller sets indicate that reduced shielding by p-electrons may place a greater demand on the flexibility of d- and f-orbital description for the lighter elements of the series

  5. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

    2013-01-01

    in the compound 0 intermediate of cytochrome P450cam, [Fe(OOH)(SH)(en)2]+, and one for the active site in coenzyme B12, [Co(NH3)(CN)(en)2]+. The Fermi contact, spin-dipolar and second order paramagnetic spin-orbit coupling contributions to the hyperne coupling tensors of the metal and the ligating ethylenediamine...... N atoms are calculated, and their dependence on the basis set for the remaining atoms are investigated. Core property basis sets are employed for the metals (aug-cc-pVTZ-Juc) and their equatorially coordinating N atoms (aug-cc-pVTZ-J or 6-31G-Juc analogues to the Pople style basis sets used...... the use of larger basis sets on the non-coupled atoms. If, however, an error of less than 0.5 MHz is sucient any basis set can be used for the non-coupled atoms. For the cobalt containing model system the 6-31G(2d) basis set generally gives results within 1% of the reference value....

  6. On the use of Locally Dense Basis Sets in the Calculation of EPR Hyperfine Couplings

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Sauer, Stephan P. A.; Milhøj, Birgitte O.

    2013-01-01

    in the compound 0 intermediate of cytochrome P450cam, [Fe(OOH)(SH)(en)2]+, and one for the active site in coenzyme B12, [Co(NH3)(CN)(en)2]+. The Fermi contact, spin-dipolar and second order paramagnetic spin-orbit coupling contributions to the hyperne coupling tensors of the metal and the ligating ethylenediamine...... N atoms are calculated, and their dependence on the basis set for the remaining atoms are investigated. Core property basis sets are employed for the metals (aug-cc-pVTZ-Juc) and their equatorially coordinating N atoms (aug-cc-pVTZ-J or 6-31G-Juc analogues to the Pople style basis sets used...... the use of larger basis sets on the non-coupled atoms. If, however, an error of less than 0.5 MHz is sucient any basis set can be used for the non-coupled atoms. For the cobalt containing model system the 6-31G(2d) basis set generally gives results within 1% of the reference value....

  7. On sets of vectors of a finite vector space in which every subset of basis size is a basis II

    OpenAIRE

    Ball, Simeon; De Beule, Jan

    2012-01-01

    This article contains a proof of the MDS conjecture for k a parts per thousand currency sign 2p - 2. That is, that if S is a set of vectors of in which every subset of S of size k is a basis, where q = p (h) , p is prime and q is not and k a parts per thousand currency sign 2p - 2, then |S| a parts per thousand currency sign q + 1. It also contains a short proof of the same fact for k a parts per thousand currency sign p, for all q.

  8. The Bethe Sum Rule and Basis Set Selection in the Calculation of Generalized Oscillator Strengths

    DEFF Research Database (Denmark)

    Cabrera-Trujillo, Remigio; Sabin, John R.; Oddershede, Jens

    1999-01-01

    Fulfillment of the Bethe sum rule may be construed as a measure of basis set quality for atomic and molecular properties involving the generalized oscillator strength distribution. It is first shown that, in the case of a complete basis, the Bethe sum rule is fulfilled exactly in the random phase...... approximation. For an incomplete (computational) basis, some guidelines are developed for constructing higher angular momentum contributions to bases that will optimize the sum of generalized oscillator strengths and thus make the basis well suited for the calculation of stopping cross sections....

  9. Stochastic convergence

    CERN Document Server

    Lukacs, Eugene; Lukacs, E

    1975-01-01

    Stochastic Convergence, Second Edition covers the theoretical aspects of random power series dealing with convergence problems. This edition contains eight chapters and starts with an introduction to the basic concepts of stochastic convergence. The succeeding chapters deal with infinite sequences of random variables and their convergences, as well as the consideration of certain sets of random variables as a space. These topics are followed by discussions of the infinite series of random variables, specifically the lemmas of Borel-Cantelli and the zero-one laws. Other chapters evaluate the po

  10. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

    Science.gov (United States)

    Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

    2018-02-22

    Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  11. Near Hartree-Fock quality GTO basis sets for the first- and third-row atoms

    Science.gov (United States)

    Partridge, Harry

    1989-01-01

    Energy-optimized Gaussian-type-orbital (GTO) basis sets of accuracy approaching that of numerical Hartree-Fock computations are compiled for the elements of the first and third rows of the periodic table. The methods employed in calculating the sets are explained; the applicability of the sets to electronic-structure calculations is discussed; and the results are presented in tables and briefly characterized.

  12. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

    Science.gov (United States)

    Zhu, Wuming; Trickey, S. B.

    2017-12-01

    In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

  13. Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

    Science.gov (United States)

    Zhu, Wuming; Trickey, S B

    2017-12-28

    In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B

  14. Rearrangement and convergence improvement of the Born series in scattering theory on the basis of orthogonal projections

    International Nuclear Information System (INIS)

    Kukulin, V.I.; Pomerantsev, V.N.

    1976-01-01

    Method of rearrangement of the Born series in scattering theory is proposed which uses the corthogonal projecting pseudopotentials (OPP) proposed recently. It is proved vigorously that the rearranged Born series will converge for all negative and small positive energy value seven in the presence of bound states. Method of correct introduction of scattering operators in orthogonal subspaces is displayed. Comparison of the OPP method with the projection technique developed by Feschbach is given. Physical applications of the method formulated are discussed

  15. Hartree-Fock energy derivatives with respect to basis set exponents. Integral derivatives using Rys polynomials

    Science.gov (United States)

    Tonachini, Glauco; Schlegel, H. Bernhard

    1987-07-01

    The Rys polynomial method has been used to evaluate the first derivatives of the two electron integrals and the nuclear electron attraction integrals with respect to the Gaussian exponents. Gradients for the sulfur 6-31 G(d) basis set in HS-, H2S, H3S+, H2S2, H3CSH, H2CS, CS, H2SO, SO2 and SO3 have been evaluated to illustrate the effect of charge, multiple bonding and hypervalency on the basis set exponents.

  16. Strategies for reducing basis set superposition error (BSSE) in O/AU and O/Ni

    KAUST Repository

    Shuttleworth, I.G.

    2015-11-01

    © 2015 Elsevier Ltd. All rights reserved. The effect of basis set superposition error (BSSE) and effective strategies for the minimisation have been investigated using the SIESTA-LCAO DFT package. Variation of the energy shift parameter ΔEPAO has been shown to reduce BSSE for bulk Au and Ni and across their oxygenated surfaces. Alternative strategies based on either the expansion or contraction of the basis set have been shown to be ineffective in reducing BSSE. Comparison of the binding energies for the surface systems obtained using LCAO were compared with BSSE-free plane wave energies.

  17. Highly accurate CCSD(R12) and CCSD(F12) optical response properties using standard triple-ζ basis sets

    Science.gov (United States)

    Yang, Jun; Hättig, Christof

    2009-08-01

    Coupled-cluster response theory for frequency-dependent optical properties within the coupled-cluster singles-and-doubles model (CCSD) has been derived and implemented for ansatz 2 of the explicitly correlated CCSD(R12) and CCSD(F12) methods as part of the program package DALTON. The basis set convergence of static dipole moments, polarizabilities, and parallel averages of first and second hyperpolarizabilities has been investigated for Ne, BH, N2, CO, and BF. The frequency-dependent results are presented for the electronic second-harmonic generation of N2. With triple-ζ basis sets, the CCSD(F12) correlation contributions using ansatz 2 are close to the basis set limits for dipole moments and second hyperpolarizabilities; the CCSD(R12) results are better than the CCSD results obtained with at least quintuple-ζ basis sets for polarizabilities and first hyperpolarizabilities. The exponent of Slater-type correlation factor for CCSD(F12) ground state energy may not be optimal and has to be re-examined for response properties. We also suggest that the remaining one-electron basis set errors arising within the coupled-cluster singles should be reduced by allowing excitations into the auxiliary orbital space.

  18. Investigation of confined hydrogen atom in spherical cavity, using B-splines basis set

    Directory of Open Access Journals (Sweden)

    M Barezi

    2011-03-01

    Full Text Available Studying confined quantum systems (CQS is very important in nano technology. One of the basic CQS is a hydrogen atom confined in spherical cavity. In this article, eigenenergies and eigenfunctions of hydrogen atom in spherical cavity are calculated, using linear variational method. B-splines are used as basis functions, which can easily construct the trial wave functions with appropriate boundary conditions. The main characteristics of B-spline are its high localization and its flexibility. Besides, these functions have numerical stability and are able to spend high volume of calculation with good accuracy. The energy levels as function of cavity radius are analyzed. To check the validity and efficiency of the proposed method, extensive convergence test of eigenenergies in different cavity sizes has been carried out.

  19. Orthonormal curvature polynomials over a unit circle: basis set derived from curvatures of Zernike polynomials.

    Science.gov (United States)

    Zhao, Chunyu; Burge, James H

    2013-12-16

    Zernike polynomials are an orthonormal set of scalar functions over a circular domain, and are commonly used to represent wavefront phase or surface irregularity. In optical testing, slope or curvature of a surface or wavefront is sometimes measured instead, from which the surface or wavefront map is obtained. Previously we derived an orthonormal set of vector polynomials that fit to slope measurement data and yield the surface or wavefront map represented by Zernike polynomials. Here we define a 3-element curvature vector used to represent the second derivatives of a continuous surface, and derive a set of orthonormal curvature basis functions that are written in terms of Zernike polynomials. We call the new curvature functions the C polynomials. Closed form relations for the complete basis set are provided, and we show how to determine Zernike surface coefficients from the curvature data as represented by the C polynomials.

  20. Incomplete basis-set problem. V. Application of CIBS to many-electron systems

    International Nuclear Information System (INIS)

    McDowell, K.; Lewis, L.

    1982-01-01

    Five versions of CIBS (corrections to an incomplete basis set) theory are used to compute first and second corrections to Roothaan--Hartree--Fock energies via expansion of a given basis set. Version one is an order by order perturbation approximation which neglects virtual orbitals; version two is a full CIBS expansion which neglects virtual orbitals; version three is an order by order perturbation approximation which includes virtual orbitals; version four is a full CIBS expansion which includes orthogonalization to virtual orbitals but neglects virtual orbital coupling terms; and version five is a full CIBS expansion with inclusion of coupling to virtual orbitals. Results are presented for the atomic and molecular systems He, Be, H 2 , LiH, Li 2 , and H 2 O. Version five is shown to produce a corrected Hartree--Fock energy which is essentially in agreement with a comparable SCF result using the same expanded basis set. Versions one through four yield varying degrees of agreement; however, it is evident that the effect of the virtual orbitals must be included. From the results, CIBS version five is shown to be a viable quantitative procedure which can be used to expand or to study the use of basis sets in quantum chemistry

  1. Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit

    Czech Academy of Sciences Publication Activity Database

    Řezáč, J.; Hobza, Pavel

    2011-01-01

    Roč. 7, č. 3 (2011), s. 685-689 ISSN 1549-9618 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : DFT-SAPT * interaction Energies * scaling to complete basis set limit Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

  2. An approach to develop chemical intuition for atomistic electron transport calculations using basis set rotations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, A.; Solomon, G. C. [Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø (Denmark)

    2016-05-21

    Single molecule conductance measurements are often interpreted through computational modeling, but the complexity of these calculations makes it difficult to directly link them to simpler concepts and models. Previous work has attempted to make this connection using maximally localized Wannier functions and symmetry adapted basis sets, but their use can be ambiguous and non-trivial. Starting from a Hamiltonian and overlap matrix written in a hydrogen-like basis set, we demonstrate a simple approach to obtain a new basis set that is chemically more intuitive and allows interpretation in terms of simple concepts and models. By diagonalizing the Hamiltonians corresponding to each atom in the molecule, we obtain a basis set that can be partitioned into pseudo-σ and −π and allows partitioning of the Landuaer-Büttiker transmission as well as create simple Hückel models that reproduce the key features of the full calculation. This method provides a link between complex calculations and simple concepts and models to provide intuition or extract parameters for more complex model systems.

  3. Intramolecular hydrogen bond: Can it be part of the basis set of ...

    Indian Academy of Sciences (India)

    IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter. Keywords. Hydrogen bond; intramolecular; relaxed force constant; normal mode analysis; bond strength parameter. 1. Introduction. The advantages of the compliance constants (the inverse.

  4. Accurate Conformational Energy Differences of Carbohydrates: A Complete Basis Set Extrapolation

    Czech Academy of Sciences Publication Activity Database

    Csonka, G. I.; Kaminský, Jakub

    2011-01-01

    Roč. 7, č. 4 (2011), s. 988-997 ISSN 1549-9618 Institutional research plan: CEZ:AV0Z40550506 Keywords : MP2 * basis set extrapolation * saccharides Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

  5. On the use of locally dense basis sets in the calculation of EPR hyperfine couplings

    DEFF Research Database (Denmark)

    Milhøj, Birgitte Olai; Hedegård, Erik D.; Sauer, Stephan P. A.

    2013-01-01

    The usage of locally dense basis sets in the calculation of Electron Paramagnetic Resonance (EPR) hyperne coupling constants is investigated at the level of Density Functional Theory (DFT) for two model systems of biologically important transition metal complexes: One for the active site in the c...

  6. The Convergence of the telematic, computing and information services as a basis for using artificial intelligence to manage complex techno-organizational systems

    Directory of Open Access Journals (Sweden)

    Raikov Alexander

    2018-01-01

    Full Text Available The authors analyses the problems of using artificial intelligence to manage complex techno-organizational systems on the basis of the convergence of the telematic, computing and information services in order to manage complex techno-organizational systems in the aerospace industry. This means getting the space objects a higher level of management based on the self-organizing integration principle. Using the artificial intelligence elements allows us to get more optimal and limit values parameters of the ordinal and critical situations in real time. Thus, it helps us to come closer to the limit values parameters of the managed objects due to rising managing and observant possibilities.

  7. An editor for the maintenance and use of a bank of contracted Gaussian basis set functions

    International Nuclear Information System (INIS)

    Taurian, O.E.

    1984-01-01

    A bank of basis sets to be used in ab-initio calculations has been created. The bases are sets of contracted Gaussian type orbitals to be used as input to any molecular integral package. In this communication we shall describe the organization of the bank and a portable editor program which was designed for its maintenance and use. This program is operated by commands and it may be used to obtain any kind of information about the bases in the bank as well as to produce output to be directly used as input for different integral programs. The editor may also be used to format basis sets in the conventional way utilized in publications, as well as to generate a complete, or partial, manual of the contents of the bank if so desired. (orig.)

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

    Science.gov (United States)

    Evarestov, R A; Losev, M V

    2009-12-01

    For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in ab initio frozen phonon calculations on LiF crystal. Helmann-Feynman forces over atomic displacements are found in all-electron calculations with the localized atomic functions (LCAO) basis using CRYSTAL06 program. The Parlinski-Li-Kawazoe method and FROPHO program are used to calculate the dynamical matrix and phonon frequencies of the supercells. For fcc lattice, it is demonstrated that use of the full supercell space group (including the supercell inner translations) enables to reduce essentially the number of the displacements under consideration. For Hartree-Fock (HF), PBE and hybrid PBE0, B3LYP, and B3PW exchange-correlation functionals the atomic basis set optimization is performed. The supercells up to 216 atoms (3 x 3 x 3 conventional unit cells) are considered. The phonon frequencies using the supercells of different size and shape are compared. For the commensurate with supercell k-points the best agreement of the theoretical results with the experimental data is found for B3PW exchange-correlation functional calculations with the optimized basis set. The phonon frequencies at the most non-commensurate k-points converged for the supercell consisting of 4 x 4 x 4 primitive cells and ensures the accuracy 1-2% in the thermodynamic properties calculated (the Helmholtz free energy, entropy, and heat capacity at the room temperature). (c) 2009 Wiley Periodicals, Inc.

  9. Method and basis set investigation for trans-platinum(II oxime complex

    Directory of Open Access Journals (Sweden)

    Koray SAYIN

    2014-10-01

    Full Text Available The optimized molecular structure and stretching frequencies of platinum(II oxime complex were investigated with HF, MP2, pure and hybrid DFT methods. CEP-4G, CEP-31G, CEP-121G, LANL2DZ, LANL2MB and SDD basis sets were used in calculations. Correlation coefficients of bond lengths and angles, computational job cpu time and stretching frequencies were used to determine the best method and basis set. The results show that HF/CEP-31G is the best level for bond lengths, angles and computational job cpu time.  BPW91/CEP-31G is the best levels for stretching frequencies of oximato-bridged Pt(II complex.

  10. Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations.

    Science.gov (United States)

    Hellweg, Arnim; Rappoport, Dmitrij

    2015-01-14

    We report optimized auxiliary basis sets for use with the Karlsruhe segmented contracted basis sets including moderately diffuse basis functions (Rappoport and Furche, J. Chem. Phys., 2010, 133, 134105) in resolution-of-the-identity (RI) post-self-consistent field (post-SCF) computations for the elements H-Rn (except lanthanides). The errors of the RI approximation using optimized auxiliary basis sets are analyzed on a comprehensive test set of molecules containing the most common oxidation states of each element and do not exceed those of the corresponding unaugmented basis sets. During these studies an unsatisfying performance of the def2-SVP and def2-QZVPP auxiliary basis sets for Barium was found and improved sets are provided. We establish the versatility of the def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets for RI-MP2 and RI-CC (coupled-cluster) energy and property calculations. The influence of diffuse basis functions on correlation energy, basis set superposition error, atomic electron affinity, dipole moments, and computational timings is evaluated at different levels of theory using benchmark sets and showcase examples.

  11. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C.

    Science.gov (United States)

    Witte, Jonathon; Neaton, Jeffrey B; Head-Gordon, Martin

    2017-06-21

    With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which-when stripped of BSSE-is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals-such as B97M-V-to recover large-basis results at a fraction of the cost.

  12. Convergence of Multiple MAP3Ks on MKK3 Identifies a Set of Novel Stress MAPK Modules

    KAUST Repository

    Colcombet, Jean

    2016-12-22

    Since its first description in 1995 and functional characterization 12 years later, plant MKK3-type MAP2Ks have emerged as important integrators in plant signaling. Although they have received less attention than the canonical stress-activated mitogen-activated protein kinases (MAPKs), several recent publications shed light on their important roles in plant adaptation to environmental conditions. Nevertheless, the MKK3-related literature is complicated. This review summarizes the current knowledge and discrepancies on MKK3 MAPK modules in plants and highlights the singular role of MKK3 in green plants. In the light of the latest data, we hypothesize a general model that all clade-III MAP3Ks converge on MKK3 and C-group MAPKs, thereby defining a set of novel MAPK modules which are activated by stresses and internal signals through the transcriptional regulation of MAP3K genes.

  13. Symmetry-adapted basis sets automatic generation for problems in chemistry and physics

    CERN Document Server

    Avery, John Scales; Avery, James Emil

    2012-01-01

    In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed

  14. MRD-CI potential surfaces using balanced basis sets. IV. The H2 molecule and the H3 surface

    International Nuclear Information System (INIS)

    Wright, J.S.; Kruus, E.

    1986-01-01

    The utility of midbond functions in molecular calculations was tested in two cases where the correct results are known: the H 2 potential curve and the collinear H 3 potential surface. For H 2 , a variety of basis sets both with and without bond functions was compared to the exact nonrelativistic potential curve of Kolos and Wolniewicz [J. Chem. Phys. 43, 2429 (1965)]. It was found that optimally balanced basis sets at two levels of quality were the double zeta single polarization plus sp bond function basis (BF1) and the triple zeta double polarization plus two sets of sp bond function basis (BF2). These gave bond dissociation energies D/sub e/ = 4.7341 and 4.7368 eV, respectively (expt. 4.7477 eV). Four basis sets were tested for basis set superposition errors, which were found to be small relative to basis set incompleteness and therefore did not affect any conclusions regarding basis set balance. Basis sets BF1 and BF2 were used to construct potential surfaces for collinear H 3 , along with the corresponding basis sets DZ*P and TZ*PP which contain no bond functions. Barrier heights of 12.52, 10.37, 10.06, and 9.96 kcal/mol were obtained for basis sets DZ*P, TZ*PP, BF1, and BF2, respectively, compared to an estimated limiting value of 9.60 kcal/mol. Difference maps, force constants, and relative rms deviations show that the bond functions improve the surface shape as well as the barrier height

  15. Comparison study of finite element and basis set methods for finite size scaling

    International Nuclear Information System (INIS)

    Antillon, Edwin; Moy, Winton; Wei Qi; Kais, Sabre

    2009-01-01

    We compare two methods of obtaining critical parameters for a quantum Hamiltonian using a finite size scaling approach. A finite element and basis set method were used in conjunction with the finite size scaling to obtain the critical parameters for the Hulthen potential. The critical parameters obtained analytically were the coupling constant λ c =(1/2), the critical exponents for the energy α=2 and for the 'correlation length 'ν=1. The extrapolated results for finite size scaling with the basis set method are λ c =0.499 99, α=1.9960, and ν=0.999 10. The results for the finite element solutions are λ c =0.501 84, α=1.999 93, and ν=1.000 79 for the linear interpolation and λ c =0.500 00, α=2.000 11, and ν=1.000 32 for the Hermite interpolation. The results for each method compare very well with the analytical results obtained for the Hulthen potential. However, the finite element method is easier to implement and may be combined with ab initio and density functional theory to obtain quantum critical parameters for more complex systems.

  16. Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

    Science.gov (United States)

    Mitin, Alexander V

    2013-09-05

    The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

  17. 42 CFR 415.170 - Conditions for payment on a fee schedule basis for physician services in a teaching setting.

    Science.gov (United States)

    2010-10-01

    ... physician services in a teaching setting. 415.170 Section 415.170 Public Health CENTERS FOR MEDICARE... BY PHYSICIANS IN PROVIDERS, SUPERVISING PHYSICIANS IN TEACHING SETTINGS, AND RESIDENTS IN CERTAIN SETTINGS Physician Services in Teaching Settings § 415.170 Conditions for payment on a fee schedule basis...

  18. Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set

    Science.gov (United States)

    Pemmaraju, C. D.; Vila, F. D.; Kas, J. J.; Sato, S. A.; Rehr, J. J.; Yabana, K.; Prendergast, David

    2018-05-01

    The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the velocity-gauge RT-TDDFT equations for electron dynamics within a linear combination of atomic orbitals (LCAO) basis set framework. Numerical results obtained from our LCAO implementation, for the electronic response of periodic systems to both weak and intense laser fields, are compared to those obtained from established real-space grid and Full-Potential Linearized Augmented Planewave approaches. Potential applications of the LCAO based scheme in the context of extreme ultra-violet and soft X-ray spectroscopies involving core-electronic excitations are discussed.

  19. A two-dimensional volatility basis set – Part 3: Prognostic modeling and NOx dependence

    Directory of Open Access Journals (Sweden)

    W. K. Chuang

    2016-01-01

    Full Text Available When NOx is introduced to organic emissions, aerosol production is sometimes, but not always, reduced. Under certain conditions, these interactions will instead increase aerosol concentrations. We expanded the two-dimensional volatility basis set (2D-VBS to include the effects of NOx on aerosol formation. This includes the formation of organonitrates, where the addition of a nitrate group contributes to a decrease of 2.5 orders of magnitude in volatility. With this refinement, we model outputs from experimental results, such as the atomic N : C ratio, organonitrate mass, and nitrate fragments in Aerosol Mass Spectrometer (AMS measurements. We also discuss the mathematical methods underlying the implementation of the 2D-VBS and provide the complete code in the Supplement. A developer version is available on Bitbucket, an online community repository.

  20. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

    Science.gov (United States)

    Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jónsson, Elvar; Jónsson, Hannes; Stokbro, Kurt

    2017-11-01

    We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

  1. Near Hartree-Fock quality Gaussian type orbital basis sets for the first- and third-row atoms

    Science.gov (United States)

    Partridge, Harry

    1989-01-01

    Energy-optimized, near Hartree-Fock (NHF) quality Gaussian type orbital (GTO) basis sets are reported for the second-row (Li to Ne) and fourth-row (K to Kr) atoms. The most accurate basis sets reported for the second row are (18s 13p) sets which are with 4 micro E(H) of the numerical Hartree-Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the second-row transition metal atoms the (20s 12p 9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti's accurate Slater type orbital sets. Supplementing the (20s 12p 9d) basis sets optimized for the lowest state with the 4s(2)3d(n) occupation with a diffuse d function gives self-consistent-field energy separations to the 4s(1)3d(n+1) and 3d(n+2) states which are within 100 micro E(H) of the NHF results. The most accurate basis sets for the transition metal atoms are with 30 micro E(H) of the NHF results. In addition, energy optimized sets are reported for He(3P), Li(2P) and Be(3P).

  2. Dynamic sensitivity analysis of long running landslide models through basis set expansion and meta-modelling

    Science.gov (United States)

    Rohmer, Jeremy

    2016-04-01

    Predicting the temporal evolution of landslides is typically supported by numerical modelling. Dynamic sensitivity analysis aims at assessing the influence of the landslide properties on the time-dependent predictions (e.g., time series of landslide displacements). Yet two major difficulties arise: 1. Global sensitivity analysis require running the landslide model a high number of times (> 1000), which may become impracticable when the landslide model has a high computation time cost (> several hours); 2. Landslide model outputs are not scalar, but function of time, i.e. they are n-dimensional vectors with n usually ranging from 100 to 1000. In this article, I explore the use of a basis set expansion, such as principal component analysis, to reduce the output dimensionality to a few components, each of them being interpreted as a dominant mode of variation in the overall structure of the temporal evolution. The computationally intensive calculation of the Sobol' indices for each of these components are then achieved through meta-modelling, i.e. by replacing the landslide model by a "costless-to-evaluate" approximation (e.g., a projection pursuit regression model). The methodology combining "basis set expansion - meta-model - Sobol' indices" is then applied to the La Frasse landslide to investigate the dynamic sensitivity analysis of the surface horizontal displacements to the slip surface properties during the pore pressure changes. I show how to extract information on the sensitivity of each main modes of temporal behaviour using a limited number (a few tens) of long running simulations. In particular, I identify the parameters, which trigger the occurrence of a turning point marking a shift between a regime of low values of landslide displacements and one of high values.

  3. THE PERSPECTIVE OF ROMANIA'S CONVERGENCE IN THE EUROPEAN UNION

    Directory of Open Access Journals (Sweden)

    DUŢĂ ALEXANDRU

    2017-11-01

    Full Text Available In the paper we intend to analyze how Romania fulfills the Maastricht criteria. As a basis of assessment, we have used the convergence reports from 2014 and 2016. Our conclusion is that while most of the convergence criteria are met by Romania, the target of 2019 is inoperable and the setting of another target must take into account, in addition to the convergence criteria and financial stability, also the structural competitiveness of the Romanian economy.

  4. First-Principles Calculation of Spin Transport in Magnetic Nanowire Using Green's Function Method with Localized Basis Set

    National Research Council Canada - National Science Library

    Kobayashi, Nobuhiko; Ozaki, Taisuke; Hirose, Kenji

    2006-01-01

    .... The electronic states are calculated using a numerical pseudo atomic orbital basis set in the frame work of the density functional theory, and the conductance is calculated using the Green's function method...

  5. Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes

    Czech Academy of Sciences Publication Activity Database

    Černý, Jiří; Pitoňák, M.; Riley, Kevin Eugene; Hobza, Pavel

    2011-01-01

    Roč. 7, č. 12 (2011), s. 3924-3934 ISSN 1549-9618 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z50520701; CEZ:AV0Z40550506 Keywords : potential-energy surface * benzene dimer * stacking * convergence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.215, year: 2011

  6. Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

    International Nuclear Information System (INIS)

    Holden, Zachary C.; Richard, Ryan M.; Herbert, John M.

    2013-01-01

    An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect to the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented

  7. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets.

    Science.gov (United States)

    Deringer, Volker L; Tchougréeff, Andrei L; Dronskowski, Richard

    2011-06-02

    Simple, yet predictive bonding models are essential achievements of chemistry. In the solid state, in particular, they often appear in the form of visual bonding indicators. Because the latter require the crystal orbitals to be constructed from local basis sets, the application of the most popular density-functional theory codes (namely, those based on plane waves and pseudopotentials) appears as being ill-fitted to retrieve the chemical bonding information. In this paper, we describe a way to re-extract Hamilton-weighted populations from plane-wave electronic-structure calculations to develop a tool analogous to the familiar crystal orbital Hamilton population (COHP) method. We derive the new technique, dubbed "projected COHP" (pCOHP), and demonstrate its viability using examples of covalent, ionic, and metallic crystals (diamond, GaAs, CsCl, and Na). For the first time, this chemical bonding information is directly extracted from the results of plane-wave calculations. © 2011 American Chemical Society

  8. Understanding Ice Shelf Basal Melting Using Convergent ICEPOD Data Sets: ROSETTA-Ice Study of Ross Ice Shelf

    Science.gov (United States)

    Bell, R. E.; Frearson, N.; Tinto, K. J.; Das, I.; Fricker, H. A.; Siddoway, C. S.; Padman, L.

    2017-12-01

    The future stability of the ice shelves surrounding Antarctica will be susceptible to increases in both surface and basal melt as the atmosphere and ocean warm. The ROSETTA-Ice program is targeted at using the ICEPOD airborne technology to produce new constraints on Ross Ice Shelf, the underlying ocean, bathymetry, and geologic setting, using radar sounding, gravimetry and laser altimetry. This convergent approach to studying the ice-shelf and basal processes enables us to develop an understanding of the fundamental controls on ice-shelf evolution. This work leverages the stratigraphy of the ice shelf, which is detected as individual reflectors by the shallow-ice radar and is often associated with surface scour, form close to the grounding line or pinning points on the ice shelf. Surface accumulation on the ice shelf buries these reflectors as the ice flows towards the calving front. This distinctive stratigraphy can be traced across the ice shelf for the major East Antarctic outlet glaciers and West Antarctic ice streams. Changes in the ice thickness below these reflectors are a result of strain and basal melting and freezing. Correcting the estimated thickness changes for strain using RIGGS strain measurements, we can develop decadal-resolution flowline distributions of basal melt. Close to East Antarctica elevated melt-rates (>1 m/yr) are found 60-100 km from the calving front. On the West Antarctic side high melt rates primarily develop within 10 km of the calving front. The East Antarctic side of Ross Ice Shelf is dominated by melt driven by saline water masses that develop in Ross Sea polynyas, while the melting on the West Antarctic side next to Hayes Bank is associated with modified Continental Deep Water transported along the continental shelf. The two sides of Ross Ice Shelf experience differing basal melt in part due to the duality in the underlying geologic structure: the East Antarctic side consists of relatively dense crust, with low amplitude

  9. The study of basis sets for the calculation of the structure and dynamics of the benzene-Kr complex

    Energy Technology Data Exchange (ETDEWEB)

    Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)

    2015-05-28

    An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowed us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.

  10. Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulation.

    Science.gov (United States)

    Niklasson, Anders M N; Weber, Valéry

    2007-08-14

    Linear scaling density matrix perturbation theory [A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is extended to basis-set-dependent quantum response calculations for a nonorthogonal basis set representation. The generalization is achieved by a perturbation-dependent congruence transform, derived from the factorization of the inverse overlap matrix, which transforms the generalized eigenvalue problem to an orthogonal, standard form. With this orthogonalization transform the basis-set-dependent perturbation in the overlap matrix is included in the orthogonalized Hamiltonian, which is expanded in orders of the perturbation. In this way density matrix perturbation theory developed for an orthogonal representation can be applied also to basis-set-dependent response calculations. The method offers an alternative to the previous solution of the basis-set-dependent response problem, based on a nonorthogonal generalization of the density matrix perturbation theory, where the calculations are performed within a purely nonorthogonal setting [A. M. N. Niklasson et al., J. Chem. Phys. 123, 44107 (2005)].

  11. Complex structure of OspI and Ubc13: the molecular basis of Ubc13 deamidation and convergence of bacterial and host E2 recognition.

    Directory of Open Access Journals (Sweden)

    Panhan Fu

    Full Text Available Ubc13 is an important ubiquitin-conjugating (E2 enzyme in the NF-κB signaling pathway. The Shigella effector OspI targets Ubc13 and deamidates Gln100 of Ubc13 to a glutamic acid residue, leading to the inhibition of host inflammatory responses. Here we report the crystal structure of the OspI-Ubc13 complex at 2.3 Å resolution. The structure reveals that OspI uses two differently charged regions to extensively interact with the α1 helix, L1 loop and L2 loop of Ubc13. The Gln100 residue is bound within the hydrophilic catalytic pocket of OspI. A comparison between Ubc13-bound and wild-type free OspI structures revealed that Ubc13 binding induces notable structural reassembly of the catalytic pocket, suggesting that substrate binding might be involved in the catalysis of OspI. The OspI-binding sites in Ubc13 largely overlap with the binding residues for host ubiquitin E3 ligases and a deubiquitinating enzyme, which suggests that the bacterial effector and host proteins exploit the same surface on Ubc13 for specific recognition. Biochemical results indicate that both of the differently charged regions in OspI are important for the interaction with Ubc13, and the specificity determinants in Ubc13 for OspI recognition reside in the distinct residues in the α1 helix and L2 region. Our study reveals the molecular basis of Ubc13 deamidation by OspI, as well as a convergence of E2 recognition by bacterial and host proteins.

  12. Expressing clinical data sets with openEHR archetypes: a solid basis for ubiquitous computing.

    Science.gov (United States)

    Garde, Sebastian; Hovenga, Evelyn; Buck, Jasmin; Knaup, Petra

    2007-12-01

    The purpose of this paper is to analyse the feasibility and usefulness of expressing clinical data sets (CDSs) as openEHR archetypes. For this, we present an approach to transform CDS into archetypes, and outline typical problems with CDS and analyse whether some of these problems can be overcome by the use of archetypes. Literature review and analysis of a selection of existing Australian, German, other European and international CDSs; transfer of a CDS for Paediatric Oncology into openEHR archetypes; implementation of CDSs in application systems. To explore the feasibility of expressing CDS as archetypes an approach to transform existing CDSs into archetypes is presented in this paper. In case of the Paediatric Oncology CDS (which consists of 260 data items) this lead to the definition of 48 openEHR archetypes. To analyse the usefulness of expressing CDS as archetypes, we identified nine problems with CDS that currently remain unsolved without a common model underpinning the CDS. Typical problems include incompatible basic data types and overlapping and incompatible definitions of clinical content. A solution to most of these problems based on openEHR archetypes is motivated. With regard to integrity constraints, further research is required. While openEHR cannot overcome all barriers to Ubiquitous Computing, it can provide the common basis for ubiquitous presence of meaningful and computer-processable knowledge and information, which we believe is a basic requirement for Ubiquitous Computing. Expressing CDSs as openEHR archetypes is feasible and advantageous as it fosters semantic interoperability, supports ubiquitous computing, and helps to develop archetypes that are arguably of better quality than the original CDS.

  13. Intramolecular hydrogen bond: Can it be part of the basis set of ...

    Indian Academy of Sciences (India)

    It has been shown earlier1 that the relaxed force constants (RFCs) could be used as a measure of bond strength only when the bonds form a part of the complete valence internal coordinates (VIC) basis. However, if the bond is not a part of the complete VIC basis, its RFC is not necessarily a measure of bond strength.

  14. Evaluation of European air quality modelled by CAMx including the volatility basis set scheme

    Directory of Open Access Journals (Sweden)

    G. Ciarelli

    2016-08-01

    Full Text Available Four periods of EMEP (European Monitoring and Evaluation Programme intensive measurement campaigns (June 2006, January 2007, September–October 2008 and February–March 2009 were modelled using the regional air quality model CAMx with VBS (volatility basis set approach for the first time in Europe within the framework of the EURODELTA-III model intercomparison exercise. More detailed analysis and sensitivity tests were performed for the period of February–March 2009 and June 2006 to investigate the uncertainties in emissions as well as to improve the modelling of organic aerosol (OA. Model performance for selected gas phase species and PM2.5 was evaluated using the European air quality database AirBase. Sulfur dioxide (SO2 and ozone (O3 were found to be overestimated for all the four periods, with O3 having the largest mean bias during June 2006 and January–February 2007 periods (8.9 pbb and 12.3 ppb mean biases respectively. In contrast, nitrogen dioxide (NO2 and carbon monoxide (CO were found to be underestimated for all the four periods. CAMx reproduced both total concentrations and monthly variations of PM2.5 for all the four periods with average biases ranging from −2.1 to 1.0 µg m−3. Comparisons with AMS (aerosol mass spectrometer measurements at different sites in Europe during February–March 2009 showed that in general the model overpredicts the inorganic aerosol fraction and underpredicts the organic one, such that the good agreement for PM2.5 is partly due to compensation of errors. The effect of the choice of VBS scheme on OA was investigated as well. Two sensitivity tests with volatility distributions based on previous chamber and ambient measurements data were performed. For February–March 2009 the chamber case reduced the total OA concentrations by about 42 % on average. In contrast, a test based on ambient measurement data increased OA concentrations by about 42 % for the same period bringing

  15. Potential and matrix elements of the hamiltonian of internal rotation in molecules in the basis set of Mathieu functions

    Science.gov (United States)

    Turovtsev, V. V.; Orlov, Yu. D.; Tsirulev, A. N.

    2015-08-01

    The advantages of the orthonormal basis set of 2π-periodic Mathieu functions compared to the trigonometric basis set in calculations of torsional states of molecules are substantiated. Explicit expressions are derived for calculating the Hamiltonian matrix elements of a one-dimensional torsional Schrödinger equation with a periodic potential of the general form in the basis set of Mathieu functions. It is shown that variation of a parameter of Mathieu functions allows the rotation potential and the structural function to be approximated with a good accuracy by a small number of series terms. The conditions for the best choice of this parameter are specified, and approximations are obtained for torsional potentials of n-butane upon rotation about the central C-C bond and of its univalent radical n-butyl C2H5C·H2 upon rotation of the C·H2 group. All algorithms are implemented in the Maple package.

  16. Ab initio localized basis set study of structural parameters and elastic properties of HfO{sub 2} polymorphs

    Energy Technology Data Exchange (ETDEWEB)

    Caravaca, M A [Facultad de Ingenieria, Universidad Nacional del Nordeste, Avenida Las Heras 727, 3500-Resistencia (Argentina); Casali, R A [Facultad de Ciencias Exactas y Naturales y Agrimensura, Universidad Nacional del Nordeste, Avenida Libertad, 5600-Corrientes (Argentina)

    2005-09-21

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2{sub 1}/c, Pbca, Pnma, Fm3m, P4{sub 2}nmc and Pa3 phases of HfO{sub 2}. Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2{sub 1}/c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2{sub 1}/c {yields} Pbca and Pbca {yields} Pnma, respectively, in accordance with different high pressure experimental values.

  17. Ab initio localized basis set study of structural parameters and elastic properties of HfO2 polymorphs

    International Nuclear Information System (INIS)

    Caravaca, M A; Casali, R A

    2005-01-01

    The SIESTA approach based on pseudopotentials and a localized basis set is used to calculate the electronic, elastic and equilibrium properties of P 2 1 /c, Pbca, Pnma, Fm3m, P4 2 nmc and Pa3 phases of HfO 2 . Using separable Troullier-Martins norm-conserving pseudopotentials which include partial core corrections for Hf, we tested important physical properties as a function of the basis set size, grid size and cut-off ratio of the pseudo-atomic orbitals (PAOs). We found that calculations in this oxide with the LDA approach and using a minimal basis set (simple zeta, SZ) improve calculated phase transition pressures with respect to the double-zeta basis set and LDA (DZ-LDA), and show similar accuracy to that determined with the PPPW and GGA approach. Still, the equilibrium volumes and structural properties calculated with SZ-LDA compare better with experiments than the GGA approach. The bandgaps and elastic and structural properties calculated with DZ-LDA are accurate in agreement with previous state of the art ab initio calculations and experimental evidence and cannot be improved with a polarized basis set. These calculated properties show low sensitivity to the PAO localization parameter range between 40 and 100 meV. However, this is not true for the relative energy, which improves upon decrease of the mentioned parameter. We found a non-linear behaviour in the lattice parameters with pressure in the P 2 1 /c phase, showing a discontinuity of the derivative of the a lattice parameter with respect to external pressure, as found in experiments. The common enthalpy values calculated with the minimal basis set give pressure transitions of 3.3 and 10.8?GPa for P2 1 /c → Pbca and Pbca → Pnma, respectively, in accordance with different high pressure experimental values

  18. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    International Nuclear Information System (INIS)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-01-01

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF − and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN + , and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects

  19. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems.

    Science.gov (United States)

    Brorsen, Kurt R; Sirjoosingh, Andrew; Pak, Michael V; Hammes-Schiffer, Sharon

    2015-06-07

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF(-) and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN(+), and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  20. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

    Science.gov (United States)

    Hill, J. Grant; Peterson, Kirk A.

    2017-12-01

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  1. Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.

  2. Formation and physical characteristics of van der Waals molecules, cations, and anions: Estimates of complete basis set values

    Czech Academy of Sciences Publication Activity Database

    Zahradník, Rudolf; Šroubková, Libuše

    2005-01-01

    Roč. 104, č. 1 (2005), s. 52-63 ISSN 0020-7608 Institutional research plan: CEZ:AV0Z40400503 Keywords : intermolecular complexes * van der Waals species * ab initio calculations * complete basis set values * estimates Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.192, year: 2005

  3. Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

    International Nuclear Information System (INIS)

    Wang, C.S.; Freeman, A.J.

    1979-01-01

    We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

  4. Typed Sets as a Basis for Object-Oriented Database Schemas

    NARCIS (Netherlands)

    Balsters, H.; de By, R.A.; Zicari, R.

    The object-oriented data model TM is a language that is based on the formal theory of FM, a typed language with object-oriented features such as attributes and methods in the presence of subtyping. The general (typed) set constructs of FM allow one to deal with (database) constraints in TM. The

  5. Many-Body Energy Decomposition with Basis Set Superposition Error Corrections.

    Science.gov (United States)

    Mayer, István; Bakó, Imre

    2017-05-09

    The problem of performing many-body decompositions of energy is considered in the case when BSSE corrections are also performed. It is discussed that the two different schemes that have been proposed go back to the two different interpretations of the original Boys-Bernardi counterpoise correction scheme. It is argued that from the physical point of view the "hierarchical" scheme of Valiron and Mayer should be preferred and not the scheme recently discussed by Ouyang and Bettens, because it permits the energy of the individual monomers and all the two-body, three-body, etc. energy components to be free of unphysical dependence on the arrangement (basis functions) of other subsystems in the cluster.

  6. The prefabricated building risk decision research of DM technology on the basis of Rough Set

    Science.gov (United States)

    Guo, Z. L.; Zhang, W. B.; Ma, L. H.

    2017-08-01

    With the resources crises and more serious pollution, the green building has been strongly advocated by most countries and become a new building style in the construction field. Compared with traditional building, the prefabricated building has its own irreplaceable advantages but is influenced by many uncertainties. So far, a majority of scholars have been studying based on qualitative researches from all of the word. This paper profoundly expounds its significance about the prefabricated building. On the premise of the existing research methods, combined with rough set theory, this paper redefines the factors which affect the prefabricated building risk. Moreover, it quantifies risk factors and establish an expert knowledge base through assessing. And then reduced risk factors about the redundant attributes and attribute values, finally form the simplest decision rule. This simplest decision rule, which is based on the DM technology of rough set theory, provides prefabricated building with a controllable new decision-making method.

  7. Data set incongruence and correlated character evolution: An example of functional convergence in the hind-limbs of stifftail diving ducks

    Science.gov (United States)

    McCracken, K.G.; Harshman, J.; Mcclellan, D.A.; Afton, A.D.

    1999-01-01

    The unwitting inclusion of convergent characters in phylogenetic estimates poses a serious problem for efforts to recover phylogeny. Convergence is not inscrutable, however, particularly when one group of characters tracks phylogeny and another set tracks adaptive history. In such cases, convergent characters may be correlated with one or a few functional anatomical units and readily identifiable by using comparative methods. Stifftail ducks (Oxyurinae) offer one such opportunity to study correlated character evolution and function in the context of phylogenetic reconstruction. Morphological analyses place stifftail ducks as part of a large clade of diving ducks that includes the sea ducks (Mergini), Hymenolaimus, Merganetta, and Tachyeres, and possibly the pochards (Aythyini). Molecular analyses, on the other hand, place stifftails far from other diving ducks and suggest, moreover, that stifftails are polyphyletic. Mitochondrial cytochrome b gene sequences of eight stifftail species traditionally supposed to form a clade were compared with each other and with sequences from 50 other anseriform and galliform species. Stifftail ducks are not the sister group of sea ducks but lie outside the typical ducks (Anatinae). Of the four traditional stifftail genera, monophyly of Oxyura and its sister group relationship with Nomonyx are strongly supported. Heteronetta probably is the sister group of that clade, but support is weak. Biziura is not a true stifftail. Within Oxyura, Old World species (O. australis, O. leucocephala, O. mnccoa) appear to form a clade, with New World species (O. jamaicensis, O. vittata) branching basally. Incongruence between molecules and morphology is interpreted to be the result of adaptive specialization and functional convergence in the hind limbs of Biziura and true stifftails. When morphological characters are divided into classes, only hind-limb characters are significantly in conflict with the molecular tree. Likewise, null models of

  8. Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)

    International Nuclear Information System (INIS)

    Macedo, Luiz Guilherme M de; Borin, Antonio Carlos; Silva, Alberico B.F. da

    2007-01-01

    Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements up to 118 Uuo ( 104 Rf, 105 Db, 106 Sg, 107 Bh, 108 Hs, 109 Mt, 110 Ds, 111 Rg, 112 Uub, 113 Uut, 114 Uuq, 115 Uup, 116 Uuh, 117 Uus, 118 Uuo) and 103 Lr. These basis sets were optimized by minimizing the absolute values of the energy difference between the Dirac-Fock-Roothaan total energy and the corresponding numerical value at a milli-Hartree order of magnitude, resulting in a good balance between cost and accuracy. Parameters for generating exponents and new numerical data for some superheavy elements are also presented

  9. On the Nature of Bonding in Lone Pair ...pi-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations

    Czech Academy of Sciences Publication Activity Database

    Ran, Jiong; Hobza, Pavel

    2009-01-01

    Roč. 5, č. 4 (2009), s. 1180-1185 ISSN 1549-9618 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510 Institutional research plan: CEZ:AV0Z40550506 Keywords : lone pair...pi-electron complexes * nature of bonding * CCSD(T)/ complete basis set limit calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.804, year: 2009

  10. Lithium photoionization cross-section and dynamic polarizability using square integrable basis sets and correlated wave functions

    International Nuclear Information System (INIS)

    Hollauer, E.; Nascimento, M.A.C.

    1985-01-01

    The photoionization cross-section and dynamic polarizability for lithium atom are calculated using a discrete basis set to represent both the bound and the continuum-states of the atom, to construct an approximation to the dynamic polarizability. From the imaginary part of the complex dynamic polarizability one extracts the photoionization cross-section and from its real part the dynamic polarizability. The results are in good agreement with the experiments and other more elaborate calculations (Author) [pt

  11. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

    © 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

  12. Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.

    Science.gov (United States)

    Goerigk, Lars; Collyer, Charles A; Reimers, Jeffrey R

    2014-12-18

    We demonstrate the importance of properly accounting for London dispersion and basis-set-superposition error (BSSE) in quantum-chemical optimizations of protein structures, factors that are often still neglected in contemporary applications. We optimize a portion of an ensemble of conformationally flexible lysozyme structures obtained from highly accurate X-ray crystallography data that serve as a reliable benchmark. We not only analyze root-mean-square deviations from the experimental Cartesian coordinates, but also, for the first time, demonstrate how London dispersion and BSSE influence crystallographic R factors. Our conclusions parallel recent recommendations for the optimization of small gas-phase peptide structures made by some of the present authors: Hartree-Fock theory extended with Grimme's recent dispersion and BSSE corrections (HF-D3-gCP) is superior to popular density functional theory (DFT) approaches. Not only are statistical errors on average lower with HF-D3-gCP, but also the convergence behavior is much better. In particular, we show that the BP86/6-31G* approach should not be relied upon as a black-box method, despite its widespread use, as its success is based on an unpredictable cancellation of errors. Using HF-D3-gCP is technically straightforward, and we therefore encourage users of quantum-chemical methods to adopt this approach in future applications.

  13. Three-body problem in quantum mechanics: Hyperspherical elliptic coordinates and harmonic basis sets

    International Nuclear Information System (INIS)

    Aquilanti, Vincenzo; Tonzani, Stefano

    2004-01-01

    Elliptic coordinates within the hyperspherical formalism for three-body problems were proposed some time ago [V. Aquilanti, S. Cavalli, and G. Grossi, J. Chem. Phys. 85, 1362 (1986)] and recently have also found application, for example, in chemical reaction theory [see O. I. Tolstikhin and H. Nakamura, J. Chem. Phys. 108, 8899 (1998)]. Here we consider their role in providing a smooth transition between the known 'symmetric' and 'asymmetric' parametrizations, and focus on the corresponding hyperspherical harmonics. These harmonics, which will be called hyperspherical elliptic, involve products of two associated Lame polynomials. We will provide an expansion of these new sets in a finite series of standard hyperspherical harmonics, producing a powerful tool for future applications in the field of scattering and bound-state quantum-mechanical three-body problems

  14. Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo

    Science.gov (United States)

    Krogel, Jaron T.; Reboredo, Fernando A.

    2018-01-01

    Quantum Monte Carlo calculations of defect properties of transition metal oxides have become feasible in recent years due to increases in computing power. As the system size has grown, availability of on-node memory has become a limiting factor. Saving memory while minimizing computational cost is now a priority. The main growth in memory demand stems from the B-spline representation of the single particle orbitals, especially for heavier elements such as transition metals where semi-core states are present. Despite the associated memory costs, splines are computationally efficient. In this work, we explore alternatives to reduce the memory usage of splined orbitals without significantly affecting numerical fidelity or computational efficiency. We make use of the kinetic energy operator to both classify and smooth the occupied set of orbitals prior to splining. By using a partitioning scheme based on the per-orbital kinetic energy distributions, we show that memory savings of about 50% is possible for select transition metal oxide systems. For production supercells of practical interest, our scheme incurs a performance penalty of less than 5%.

  15. Multiplier convergent series and uniform convergence of mapping ...

    Indian Academy of Sciences (India)

    MS received 14 April 2011; revised 17 November 2012. Abstract. In this paper, we introduce the frame property of complex sequence sets and study the uniform convergence of nonlinear mapping series in β-dual of spaces consisting of multiplier convergent series. Keywords. Multiplier convergent series; mapping series. 1.

  16. A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

    Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed.

  17. Globally Accurate Potential Energy Surface for HCS(A2A'') by Extrapolation to Complete Basis Set Limit.

    Science.gov (United States)

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

    2018-04-16

    A global potential energy surface (PES) representation of the C( 3 P) + SH(X 2 ∏) → H( 2 S) + CS(a 3 ∏) system is developed by fitting a wealth of accurate ab initio energies calculated at the multireference configuration interaction level using aug-cc-pVQZ and aug-cc-pV5Z basis sets via extrapolation to the complete basis set limit. The topographical features of the present PES are examined in detail and found to be in good agreement with previous calculations available in the literature. By utilizing the PES of HCS(A2A''), the corresponding reaction is investigated using quasi-classical trajectory (QCT) method in the collision energy range of 0.08 - 1.0 eV. The minimum energy paths (MEPs) calculated based on the present PES indicate that the titled reaction is exothermic, with the exothermicity being ∼ 0.204 eV. The calculation for the capture time indicates that at lower collision energy, the reaction is mainly governed by the indirect mechanism, while for higher collision energy, the direct mechanism and indirect mechanisms coexist with the latter being the dominant contributor.

  18. New STO(II-3Gmag family basis sets for the calculations of the molecules magnetic properties

    Directory of Open Access Journals (Sweden)

    Karina Kapusta

    2015-10-01

    Full Text Available An efficient approach for construction of physically justified STO(II-3Gmag family basis sets for calculation of molecules magnetic properties has been proposed. The procedure of construction based upon the taken into account the second order of perturbation theory in the magnetic field case. Analytical form of correction functions has been obtained using the closed representation of the Green functions by the solution of nonhomogeneous Schrödinger equation for the model problem of "one-electron atom in the external uniform magnetic field". Their performance has been evaluated for the DFT level calculations carried out with a number of functionals. The test calculations of magnetic susceptibility and 1H nuclear magnetic shielding tensors demonstrated a good agreement of the calculated values with the experimental data.

  19. Simulations of smog-chamber experiments using the two-dimensional volatility basis set: linear oxygenated precursors.

    Science.gov (United States)

    Chacon-Madrid, Heber J; Murphy, Benjamin N; Pandis, Spyros N; Donahue, Neil M

    2012-10-16

    We use a two-dimensional volatility basis set (2D-VBS) box model to simulate secondary organic aerosol (SOA) mass yields of linear oxygenated molecules: n-tridecanal, 2- and 7-tridecanone, 2- and 7-tridecanol, and n-pentadecane. A hybrid model with explicit, a priori treatment of the first-generation products for each precursor molecule, followed by a generic 2D-VBS mechanism for later-generation chemistry, results in excellent model-measurement agreement. This strongly confirms that the 2D-VBS mechanism is a predictive tool for SOA modeling but also suggests that certain important first-generation products for major primary SOA precursors should be treated explicitly for optimal SOA predictions.

  20. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set.

    Science.gov (United States)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-28

    We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q(-)) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ()(1/2)=6.7 mH, is significantly higher than the value obtained for the minimum energy structure, |H(ab)|=3.8 mH. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q(-) in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

  1. Pros and cons of using the informed basis set to account for hemodynamic response variability with developmental data

    Directory of Open Access Journals (Sweden)

    Fabien Cignetti

    2016-07-01

    Full Text Available Conventional analysis of functional magnetic resonance imaging (fMRI data using the general linear model (GLM employs a neural model convolved with a canonical hemodynamic response function (HRF peaking 5s after stimulation. Incorporation of a further basis function, namely the canonical HRF temporal derivative, accounts for delays in the hemodynamic response to neural activity. A population that may benefit from this flexible approach is children whose hemodynamic response is not yet mature. Here, we examined the effects of using the set based on the canonical HRF plus its temporal derivative on both first- and second-level GLM analyses, through simulations and using developmental data (an fMRI dataset on proprioceptive mapping in children and adults. Simulations of delayed fMRI first-level data emphasized the benefit of carrying forward to the second-level a derivative boost that combines derivative and nonderivative beta estimates. In the experimental data, second-level analysis using a paired t-test showed increased mean amplitude estimate (i.e., increased group contrast mean in several brain regions related to proprioceptive processing when using the derivative boost compared to using only the nonderivative term. This was true especially in children. However, carrying forward to the second-level the individual derivative boosts had adverse consequences on random-effects analysis that implemented one-sample t-test, yielding increased between-subject variance, thus affecting group-level statistic. Boosted data also presented a lower level of smoothness that had implication for the detection of group average activation. Imposing soft constraints on the derivative boost by limiting the time-to-peak range of the modelled response within a specified range (i.e., 4-6s mitigated these issues. These findings support the notion that there are pros and cons to using the informed basis set with developmental data.

  2. Multiplier convergent series and uniform convergence of mapping ...

    Indian Academy of Sciences (India)

    convergent in the norm topology. We denote the vector-valued sequence set consisting of λ-multiplier convergent series by. MCλ(X) = ⎧. ⎨. ⎩. (xj ) ∈ X. N : ∞. ∑ j=1 tj xj converges for each (tj ) ∈ λ. ⎫. ⎬. ⎭ . As we know, the study of β-dual of sequence spaces is an interesting topic in analysis. [2, 3, 6]. For topological vector ...

  3. Design of cognitive engine for cognitive radio based on the rough sets and radial basis function neural network

    Science.gov (United States)

    Yang, Yanchao; Jiang, Hong; Liu, Congbin; Lan, Zhongli

    2013-03-01

    Cognitive radio (CR) is an intelligent wireless communication system which can dynamically adjust the parameters to improve system performance depending on the environmental change and quality of service. The core technology for CR is the design of cognitive engine, which introduces reasoning and learning methods in the field of artificial intelligence, to achieve the perception, adaptation and learning capability. Considering the dynamical wireless environment and demands, this paper proposes a design of cognitive engine based on the rough sets (RS) and radial basis function neural network (RBF_NN). The method uses experienced knowledge and environment information processed by RS module to train the RBF_NN, and then the learning model is used to reconfigure communication parameters to allocate resources rationally and improve system performance. After training learning model, the performance is evaluated according to two benchmark functions. The simulation results demonstrate the effectiveness of the model and the proposed cognitive engine can effectively achieve the goal of learning and reconfiguration in cognitive radio.

  4. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

    DEFF Research Database (Denmark)

    Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

    2013-01-01

    A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T) ), with affordable pcS-2 basis set and corresponding complete basis set results......, estimated from calculations with the family of polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected...... set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method...

  5. Connecting the solubility and CCN activation of complex organic aerosols: A theoretical study using the Solubility Basis Set (SBS)

    Science.gov (United States)

    Rastak, Narges; Riipinen, Ilona; Pandis, Spyros

    2015-04-01

    INTRODUCTION Organic aerosol particles often consist of thousands of compounds with different properties. One of these properties is solubility, which affects the hygroscopic growth and CCN activation of the organic particles. Here we investigate the CCN activation behavior of complex organic aerosols accounting for the distribution of solubilities present in these mixtures. METHODS We considered a monodisperse population of spherical aerosol particles consisting of an internal mixture of organic compounds. When exposed to water vapor, these particles were assumed to grow reaching a thermodynamic equilibrium between the water vapor and the particle phase. The composition of the organic and aqueous phases was determined on one hand by the equilibrium between the aqueous phase and water vapor, and on the other hand by the equilibrium of the aqueous phase with the organic insoluble phase. We modelled the mixtures with the help of a solubility basis set (SBS, analogous to the volatility basis set VBS, Donahue et al. 2006, 2011, 2012), describing the mixture with n surrogate compounds with varying solubilities. We varied the range and shape of the solubility distribution, and the number of components n in the distribution, we also assumed two different kinds of interactions between the organic compounds in the insoluble phase 1) ideal mixture, where organics limit each other's dissolution; 2) unity activity, where organics behave as pure compounds and do not influence each other's dissolution. Critical supersaturations and the dissolution behavior at the point of CCN activation were calculated utilizing the Köhler theory for all organic mixtures (denoted here as the "full model"). The full model predictions were compared with the three simplified models: 1) assuming complete dissolution of all compounds; 2) treating the organic mixture solubility with the hygroscopicity parameter κ and 3) assuming a fixed soluble fraction ɛ for each mixture. RESULTS AND CONCLUSIONS

  6. Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree-Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems.

    Science.gov (United States)

    Prasad, Viki Kumar; Otero-de-la-Roza, Alberto; DiLabio, Gino A

    2018-02-13

    We present a computational methodology based on atom-centered potentials (ACPs) for the efficient and accurate structural modeling of large molecular systems. ACPs are atom-centered one-electron potentials that have the same functional form as effective-core potentials. In recent works, we showed that ACPs can be used to produce a correction to the ground-state wave function and electronic energy to alleviate shortcomings in the underlying model chemistry. In this work, we present ACPs for H, C, N, and O atoms that are specifically designed to predict accurate non-covalent binding energies and inter- and intramolecular geometries when combined with dispersion-corrected Hartree-Fock (HF-D3) and a minimal basis-set (scaled MINI or MINIs). For example, the combined HF-D3/MINIs-ACP method demonstrates excellent performance, with mean absolute errors of 0.36 and 0.28 kcal/mol for the S22x5 and S66x8 benchmark sets, respectively, relative to highly correlated complete-basis-set data. The application of ACPs results in a significant decrease in error compared to uncorrected HF-D3/MINIs for all benchmark sets examined. In addition, HF-D3/MINIs-ACP, has a cost only slightly higher than a minimal-basis-set HF calculation and can be used with any electronic structure program for molecular quantum chemistry that uses Gaussian basis sets and effective-core potentials.

  7. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    International Nuclear Information System (INIS)

    Frisch, M.J.; Binkley, J.S.; Schaefer, H.F. III

    1984-01-01

    The relative energies of the stationary points on the FH 2 and H 2 CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H 2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Moller--Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H 2 →FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol -1 of the experimental value using the largest basis set considered. The qualitative features of the H 2 CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended

  8. Will the changes proposed to the conceptual framework’s definitions and recognition criteria provide a better basis for the IASB standard setting?

    NARCIS (Netherlands)

    Brouwer, A.; Hoogendoorn, M.; Naarding, E.

    2015-01-01

    In this paper we evaluate the International Accounting Standards Board’s (IASB) efforts, in a discussion paper (DP) of 2013, to develop a new conceptual framework (CF) in the light of its stated ambition to establish a robust and consistent basis for future standard setting, thereby guiding standard

  9. Do convergent developmental mechanisms underlie convergent phenotypes?

    Science.gov (United States)

    Wray, Gregory A.

    2002-01-01

    Convergence is a pervasive evolutionary process, affecting many aspects of phenotype and even genotype. Relatively little is known about convergence in developmental processes, however, nor about the degree to which convergence in development underlies convergence in anatomy. A switch in the ecology of sea urchins from feeding to nonfeeding larvae illustrates how convergence in development can be associated with convergence in anatomy. Comparisons to more distantly related taxa, however, suggest that this association may be limited to relatively close phylogenetic comparisons. Similarities in gene expression during development provide another window into the association between convergence in developmental processes and convergence in anatomy. Several well-studied transcription factors exhibit likely cases of convergent gene expression in distantly related animal phyla. Convergence in regulatory gene expression domains is probably more common than generally acknowledged, and can arise for several different reasons. Copyright 2002 S. Karger AG, Basel.

  10. Methods for converging correlation energies within the dielectric matrix formalism

    Science.gov (United States)

    Dixit, Anant; Claudot, Julien; Gould, Tim; Lebègue, Sébastien; Rocca, Dario

    2018-03-01

    Within the dielectric matrix formalism, the random-phase approximation (RPA) and analogous methods that include exchange effects are promising approaches to overcome some of the limitations of traditional density functional theory approximations. The RPA-type methods however have a significantly higher computational cost, and, similarly to correlated quantum-chemical methods, are characterized by a slow basis set convergence. In this work we analyzed two different schemes to converge the correlation energy, one based on a more traditional complete basis set extrapolation and one that converges energy differences by accounting for the size-consistency property. These two approaches have been systematically tested on the A24 test set, for six points on the potential-energy surface of the methane-formaldehyde complex, and for reaction energies involving the breaking and formation of covalent bonds. While both methods converge to similar results at similar rates, the computation of size-consistent energy differences has the advantage of not relying on the choice of a specific extrapolation model.

  11. Modified Motor Vehicles Travel Speed Models on the Basis of Curb Parking Setting under Mixed Traffic Flow

    OpenAIRE

    Mei, Zhenyu; Chen, Jun

    2012-01-01

    The ongoing controversy about in what condition should we set the curb parking has few definitive answers because comprehensive research in this area has been lacking. Our goal is to present a set of heuristic urban street speed functions under mixed traffic flow by taking into account impacts of curb parking. Two impacts have been defined to classify and quantify the phenomena of motor vehicles' speed dynamics in terms of curb parking. The first impact is called Space impact, which is caused...

  12. Increasing dominance of IT in ICT convergence

    DEFF Research Database (Denmark)

    Henten, Anders; Tadayoni, Reza

    The aim of the paper is to examine the increasing dominance of IT companies in the converging ICT industry and, on the basis of this development, to contribute to extending the theoretical understanding of market and industry convergence in the ICT area.......The aim of the paper is to examine the increasing dominance of IT companies in the converging ICT industry and, on the basis of this development, to contribute to extending the theoretical understanding of market and industry convergence in the ICT area....

  13. Medialogy - convergence and transdisciplinarity

    DEFF Research Database (Denmark)

    Nordahl, Rolf

    2007-01-01

    Art and design have many qualities which intuitively by society are appreciated. But on daily basis they are also assessed and evaluated. Some communities also share common understandings that norms, standards, conventions evolve, both from artistic desire as well as from more physical needs...... for changes in society, developments in taste etc.  However, it certainly seems fair to say, that available technology makes a great difference to the development of any art form or practice. With the up rise of new educations such as Medialogy, new aspects of convergence and different forms...

  14. Intrinsic Local Constituents of Molecular Electronic Wave Functions.I. Exact Representation of the Density Matrix in Terms of Chemically Deformed and Oriented Atomic Minimal Basis Set Orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Joseph Ivanic; Gregory J. Atchity; Klaus Ruedenberg

    2007-02-12

    A coherent, intrinsic, basis-set-independent analysis is developed for the invariants of the first-order density matrix of an accurate molecular electronic wavefunction. From the hierarchical ordering of the natural orbitals, the zeroth-order orbital space is deduced, which generates the zeroth-order wavefunction, typically an MCSCF function in the full valence space. It is shown that intrinsically embedded in such wavefunctions are elements that are local in bond regions and elements that are local in atomic regions. Basis-set-independent methods are given that extract and exhibit the intrinsic bond orbitals and the intrinsic minimal-basis quasi-atomic orbitals in terms of which the wavefunction can be exactly constructed. The quasi-atomic orbitals are furthermore oriented by a basis-set independent method (viz. maximization of the sum of the fourth powers of all off-diagonal density matrix elements) so as to exhibit clearly the chemical interactions. The unbiased nature of the method allows for the adaptation of the localized and directed orbitals to changing geometries.

  15. Comment on "Rethinking first-principles electron transport theories with projection operators: The problems caused by partitioning the basis set" [J. Chem. Phys. 139, 114104 (2013)

    DEFF Research Database (Denmark)

    Brandbyge, Mads

    2014-01-01

    In a recent paper Reuter and Harrison [J. Chem. Phys.139, 114104 (2013)] question the widely used mean-field electron transport theories, which employ nonorthogonal localized basis sets. They claim these can violate an “implicit decoupling assumption,” leading to wrong results for the current......, different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent...

  16. Convergence of barycentric coordinates to barycentric kernels

    KAUST Repository

    Kosinka, Jiří

    2016-02-12

    We investigate the close correspondence between barycentric coordinates and barycentric kernels from the point of view of the limit process when finer and finer polygons converge to a smooth convex domain. We show that any barycentric kernel is the limit of a set of barycentric coordinates and prove that the convergence rate is quadratic. Our convergence analysis extends naturally to barycentric interpolants and mappings induced by barycentric coordinates and kernels. We verify our theoretical convergence results numerically on several examples.

  17. Convergence in Multispecies Interactions

    OpenAIRE

    Bittleston, Leonora Sophia; Pierce, Naomi E.; Ellison, Aaron M.; Pringle, Anne

    2016-01-01

    The concepts of convergent evolution and community convergence highlight how selective pressures can shape unrelated organisms or communities in similar ways. We propose a related concept, convergent interactions, to describe the independent evolution of multispecies interactions with similar physiological or ecological functions. A focus on convergent interactions clarifies how natural selection repeatedly favors particular kinds of associations among species. Characterizing convergent inter...

  18. Converging technologies and human destiny.

    Science.gov (United States)

    Bainbridge, William Sims

    2007-01-01

    The rapid fertility decline in most advanced industrial nations, coupled with secularization and the disintegration of the family, is a sign that Western Civilization is beginning to collapse, even while radical religious movements pose challenges to Western dominance. Under such dire circumstances, it is pointless to be cautious about developing new Converging Technologies. Historical events are undermining the entire basis of ethical decision-making, so it is necessary to seek a new basis for ethics in the intellectual unification of science and the power to do good inherent in the related technological convergence. This article considers the uneasy relations between science and religion, in the context of fertility decline, and the prospects for developing a new and self-sustaining civilization based in a broad convergence of science and technology, coalescing around a core of nanotechnology, biotechnology, information technology, and cognitive technologies. It concludes with the suggestion that the new civilization should become interstellar.

  19. Convergent beam thickness determination of thin foil zirconium specimens

    International Nuclear Information System (INIS)

    Cann, C.D.

    1978-07-01

    The use of convergent beam patterns to determine the thickness of zirconium foils observed in the electron microscope has been investigated both theoretically and experimentally. On the basis of many-beam dynamical theory calculations, the [1012], [1013], and [1120] reflections at an accelerating voltage of 100 kV and the [1013], [1120], and [1122] reflections at 200 kV were found most suitable for convergent beam thickness determinations. Experimental convergent beam patterns were obtained in the JEOL-200B electron microscope under two different sets of conditions based on the size of the pattern desired. Computer assisted analysis of the patterns obtained gave foil thicknesses in good agreement with those determined from thickness extinction contours. (author)

  20. Modified Motor Vehicles Travel Speed Models on the Basis of Curb Parking Setting under Mixed Traffic Flow

    Directory of Open Access Journals (Sweden)

    Zhenyu Mei

    2012-01-01

    Full Text Available The ongoing controversy about in what condition should we set the curb parking has few definitive answers because comprehensive research in this area has been lacking. Our goal is to present a set of heuristic urban street speed functions under mixed traffic flow by taking into account impacts of curb parking. Two impacts have been defined to classify and quantify the phenomena of motor vehicles' speed dynamics in terms of curb parking. The first impact is called Space impact, which is caused by the curb parking types. The other one is the Time impact, which results from the driver maneuvering in or out of parking space. In this paper, based on the empirical data collected from six typical urban streets in Nanjing, China, two models have been proposed to describe these phenomena for one-way traffic and two-way traffic, respectively. An intensive experiment has been conducted in order to calibrate and validate these proposed models, by taking into account the complexity of the model parameters. We also provide guidelines in terms of how to cluster and calculate those models' parameters. Results from these models demonstrated promising performance of modeling motor vehicles' speed for mixed traffic flow under the influence of curb parking.

  1. Laser-Doppler-Velocimetry on the basis of frequency selective absorption: set-up and test of a Doppler Gloval Velocimeter; Laser-Doppler-Velocimetry auf der Basis frequenzselektiver Absorption: Aufbau und Einsatz eines Doppler Global Velocimeters

    Energy Technology Data Exchange (ETDEWEB)

    Roehle, I.

    1999-11-01

    A Doppler Global Velocimeter was set up in the frame of a PhD thesis. This velocimeter is optimized to carry out high accuracy, three component, time averaged planar velocity measurements. The anemometer was successfully applied to wind tunnel and test rig flows, and the measurement accuracy was investigated. A volumetric data-set of the flow field inside an industrial combustion chamber was measured. This data field contained about 400.000 vectors. DGV measurements in the intake of a jet engine model were carried out applying a fibre bundle boroskope. The flow structure of the wake of a car model in a wind tunnel was investigated. The measurement accuracy of the DGV-System is {+-}0.5 m/s when operated under ideal conditions. This study can serve as a basis to evaluate the use of DGV for aerodynamic development experiments. (orig.) [German] Im Rahmen der Dissertation wurde ein auf hohe Messgenauigkeit optimiertes DGV-Geraet fuer zeitlich gemittelte Drei-Komponenten-Geschwindigkeitsmessungen entwickelt und gebaut, an Laborstroemungen, an Teststaenden und an Windkanaelen erfolgreich eingesetzt und das Potential der Messtechnik, insbesondere im Hinblick auf Messgenauigkeit, untersucht. Im Fall einer industriellen Brennkammer konnte ein Volumen-Datensatz des Stroemungsfeldes erstellt werden, dessen Umfang bei ca. 400.000 Vektoren lag. Es wurden DGV-Messungen mittels eines flexiblen Endoskops auf Basis eines Faserbuendels durchgefuehrt und damit die Stroemung in einem Flugzeugeinlauf vermessen. Es wurden DGV-Messungen im Nachlauf eines PKW-Modells in einem Windkanal durchgefuehrt. Die Messgenauigkeit des erstellten DGV-Systems betraegt unter Idealbedingungen {+-}0,5 m/s. Durch die Arbeit wurde eine Basis zur Beurteilung des Nutzens der DGV-Technik fuer aerodynamische Entwicklungsarbeiten geschaffen. (orig.)

  2. Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED.

    Directory of Open Access Journals (Sweden)

    Ling Li

    Full Text Available Polycomb repressive complex 2 (PRC2, a histone H3 lysine 27 methyltransferase, plays a key role in gene regulation and is a known epigenetics drug target for cancer therapy. The WD40 domain-containing protein EED is the regulatory subunit of PRC2. It binds to the tri-methylated lysine 27 of the histone H3 (H3K27me3, and through which stimulates the activity of PRC2 allosterically. Recently, we disclosed a novel PRC2 inhibitor EED226 which binds to the K27me3-pocket on EED and showed strong antitumor activity in xenograft mice model. Here, we further report the identification and validation of four other EED binders along with EED162, the parental compound of EED226. The crystal structures for all these five compounds in complex with EED revealed a common deep pocket induced by the binding of this diverse set of compounds. This pocket was created after significant conformational rearrangement of the aromatic cage residues (Y365, Y148 and F97 in the H3K27me3 binding pocket of EED, the width of which was delineated by the side chains of these rearranged residues. In addition, all five compounds interact with the Arg367 at the bottom of the pocket. Each compound also displays unique features in its interaction with EED, suggesting the dynamics of the H3K27me3 pocket in accommodating the binding of different compounds. Our results provide structural insights for rational design of novel EED binder for the inhibition of PRC2 complex activity.

  3. Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

    Science.gov (United States)

    Hutter, Jürg

    2003-03-01

    An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

  4. Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states

    Energy Technology Data Exchange (ETDEWEB)

    Ochi, Masayuki, E-mail: ochi@phys.sci.osaka-u.ac.jp; Arita, Ryotaro [RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198 (Japan); JST ERATO Isobe Degenerate pi-Integration Project, Advanced Institute for Materials Research (AIMR), Tohoku University, Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Yamamoto, Yoshiyuki [Department of Physics, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033 (Japan); Tsuneyuki, Shinji [Department of Physics, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033 (Japan); Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581 (Japan)

    2016-03-14

    We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson algorithm. We verify that the required computational cost is efficiently reduced by our algorithm. In addition, we apply our plane-wave-basis TC calculation to some simple sp-electron systems with deep core states to elucidate an impact of the pseudopotential approximation to the calculated band structures. We find that a position of the deep valence bands is improved by an explicit inclusion of core states, but an overall band structure is consistent with a regular setup that includes core states into the pseudopotentials. This study offers an important understanding for the future application of the TC method to strongly correlated solids.

  5. Evolution in time of an N-atom system. I. A physical basis set for the projection of the master equation

    International Nuclear Information System (INIS)

    Freedhoff, Helen

    2004-01-01

    We study an aggregate of N identical two-level atoms (TLA's) coupled by the retarded interatomic interaction, using the Lehmberg-Agarwal master equation. First, we calculate the entangled eigenstates of the system; then, we use these eigenstates as a basis set for the projection of the master equation. We demonstrate that in this basis the equations of motion for the level populations, as well as the expressions for the emission and absorption spectra, assume a simple mathematical structure and allow for a transparent physical interpretation. To illustrate the use of the general theory in emission processes, we study an isosceles triangle of atoms, and present in the long wavelength limit the (cascade) emission spectrum for a hexagon of atoms fully excited at t=0. To illustrate its use for absorption processes, we tabulate (in the same limit) the biexciton absorption frequencies, linewidths, and relative intensities for polygons consisting of N=2,...,9 TLA's

  6. On the Raman and infrared vibrational spectra of the ɛ and ζ phases of oxygen. Systematic DFT studies with localized basis sets

    Science.gov (United States)

    Ochoa-Calle, A. J.; Zicovich-Wilson, C. M.; Ramírez-Solís, A.

    2015-10-01

    We address the pressure evolution of the Raman and infrared vibrational modes of the ɛ and ζ phases of oxygen. We use DFT with various GGA and hybrid functionals with localized atomic basis sets. The frequency evolution of the OV, MIR, FIR, L1 and L2 modes is in good agreement with experimental data. The better performance of all methods at pressures >30 GPa is related to the decreasing multireference character of the (O2)4 unit cell wavefunction. Hybrid functionals predict the ɛ-ζ phase transition by the appearance of red-shifted L1 and L2 Raman modes in the transition pressure region.

  7. Seismic investigations of the Earth's lithosphere and asthenosphere in two unique convergent margin settings: The Carpathians, Romania, and U.S. Cordillera, Idaho-Oregon

    Science.gov (United States)

    Stanciu, Adrian Christian

    Proposed mechanisms for the unusual seismicity ~100 km southeast of the contact between the Transylvanian Basin and the Eastern Carpathians in Romania have included tearing and rollback of a subducted slab of oceanic lithosphere and gravitational instability and delamination of continental lithosphere. We examined the upper mantle fabrics using shear wave splitting of SK(K)S phases recorded at four broadband seismic stations in the Transylvanian Basin. Our results indicate a regional NW-SE splitting trend, with measurements that reflect an abrupt change from this regional flow field in the vicinity of the Vrancea body to a NE-SW trend that is consistent with redirection of mantle flow. Crustal thickness measurements show 28-30 km in the western part of the Transylvanian Basin, 34-39 km at the contact with the Eastern Carpathians, and 40-45 km further east. These results, along with previous estimates, constrain the locus of the inferred Miocene suture between the southeastern-most portion of the Tisza-Dacia terrane and the East European Platform. The second convergent margin system represented here is in the North American Cordillera in Idaho and Oregon, where subduction and accretion of exotic terranes have modified the western margin of North America. We used teleseismic receiver functions from 85 broadband stations to analyze the geometry of the Salmon River suture zone, the western Idaho shear zone, and the Grouse Creek-Farmington zone boundary. Results show a clear break in crustal thickness from ~28 km beneath the accreted terranes to 36 km east of the surface expression of the WISZ. A strong mid-crustal converter at ~20 km depth is consistent with tectonic wedging during accretion of the Blue Mountains terranes. An eastern Moho offset of ~6 km is consistent with the Archean Grouse Creek-Farmington zone boundary. We used deep converted phases generated beneath the study area to image the mantle transition zone. We observe a continuous high amplitude P410s

  8. Full CI Benchmark Potentials for the 6e^- System Li_2 with a CBS Extrapolation from aug-cc-pCV5Z and aug-cc-pCV6Z Basis Sets Using Fciqmc and Dmrg

    Science.gov (United States)

    Dattani, Nikesh S.; Sharma, Sandeep; Alavi, Ali

    2016-06-01

    excitations. CCSDTQPH calculations have never yet been reported for anything larger than a DZ basis set, and deterministic FCI calculations for 6e^- have not exceeded the level of TZ basis sets. With FCIQMC and DMRG we are able to calculate the potential with all levels of excitation included, and the hardware requirements for an aug-cc-pCV6Z basis set are modest. Energies for aug-cc-pCVQZ have already converged to the full CI limit within 0.3 cm-1, and 6Z potentials are underway.

  9. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V

    2008-01-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature

  10. Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel.

    Science.gov (United States)

    Dixit, Anant; Ángyán, János G; Rocca, Dario

    2016-09-14

    A new formalism was recently proposed to improve random phase approximation (RPA) correlation energies by including approximate exchange effects [B. Mussard et al., J. Chem. Theory Comput. 12, 2191 (2016)]. Within this framework, by keeping only the electron-hole contributions to the exchange kernel, two approximations can be obtained: An adiabatic connection analog of the second order screened exchange (AC-SOSEX) and an approximate electron-hole time-dependent Hartree-Fock (eh-TDHF). Here we show how this formalism is suitable for an efficient implementation within the plane-wave basis set. The response functions involved in the AC-SOSEX and eh-TDHF equations can indeed be compactly represented by an auxiliary basis set obtained from the diagonalization of an approximate dielectric matrix. Additionally, the explicit calculation of unoccupied states can be avoided by using density functional perturbation theory techniques and the matrix elements of dynamical response functions can be efficiently computed by applying the Lanczos algorithm. As shown by several applications to reaction energies and weakly bound dimers, the inclusion of the electron-hole kernel significantly improves the accuracy of ground-state correlation energies with respect to RPA and semi-local functionals.

  11. Evaluation of one-dimensional and two-dimensional volatility basis sets in simulating the aging of secondary organic aerosol with smog-chamber experiments.

    Science.gov (United States)

    Zhao, Bin; Wang, Shuxiao; Donahue, Neil M; Chuang, Wayne; Hildebrandt Ruiz, Lea; Ng, Nga L; Wang, Yangjun; Hao, Jiming

    2015-02-17

    We evaluate the one-dimensional volatility basis set (1D-VBS) and two-dimensional volatility basis set (2D-VBS) in simulating the aging of SOA derived from toluene and α-pinene against smog-chamber experiments. If we simulate the first-generation products with empirical chamber fits and the subsequent aging chemistry with a 1D-VBS or a 2D-VBS, the models mostly overestimate the SOA concentrations in the toluene oxidation experiments. This is because the empirical chamber fits include both first-generation oxidation and aging; simulating aging in addition to this results in double counting of the initial aging effects. If the first-generation oxidation is treated explicitly, the base-case 2D-VBS underestimates the SOA concentrations and O:C increase of the toluene oxidation experiments; it generally underestimates the SOA concentrations and overestimates the O:C increase of the α-pinene experiments. With the first-generation oxidation treated explicitly, we could modify the 2D-VBS configuration individually for toluene and α-pinene to achieve good model-measurement agreement. However, we are unable to simulate the oxidation of both toluene and α-pinene with the same 2D-VBS configuration. We suggest that future models should implement parallel layers for anthropogenic (aromatic) and biogenic precursors, and that more modeling studies and laboratory research be done to optimize the "best-guess" parameters for each layer.

  12. Converging Information and Communication Systems

    DEFF Research Database (Denmark)

    Øst, Alexander

    2003-01-01

    This Ph.D.-project investigates the process of convergence between television and computers. Identifying three “promises of convergence”: interoperability, quality and interactivity, the project examines the key properties of the computer and television sectors, which have had - or are expected i...... and communication, as well as the nature of the content and the usage scenarios of consumers....... in the future to have - significant importance to the process and consequences of the convergence. The project focuses on the appliances, i.e. the TV sets, the computers and their peripheral equipment. It also takes into account the infrastructure and signals, which contain and deliver the information...

  13. There is poverty convergence

    OpenAIRE

    Crespo Cuaresma, Jesus; Klasen, Stephan; Wacker, Konstantin M.

    2016-01-01

    Martin Ravallion ("Why Don't We See Poverty Convergence?" American Economic Review, 102(1): 504-23; 2012) presents evidence against the existence of convergence in global poverty rates despite convergence in household mean income levels and the close linkage between income growth and poverty reduction. We show that this finding is driven by a specification that demands more than simple convergence in poverty headcount rates and assumes a growth elasticity of poverty reduction, which is well-k...

  14. DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules.

    Science.gov (United States)

    Wu, Anan; Xu, Xin

    2012-06-15

    We present a method, named DCMB, for the calculations of large molecules. It is a combination of a parallel divide-and-conquer (DC) method and a mixed-basis (MB) set scheme. In this approach, atomic forces, total energy and vibrational frequencies are obtained from a series of MB calculations, which are derived from the target system utilizing the DC concept. Unlike the fragmentation based methods, all DCMB calculations are performed over the whole target system and no artificial caps are introduced so that it is particularly useful for charged and/or delocalized systems. By comparing the DCMB results with those from the conventional method, we demonstrate that DCMB is capable of providing accurate prediction of molecular geometries, total energies, and vibrational frequencies of molecules of general interest. We also demonstrate that the high efficiency of the parallel DCMB code holds the promise for a routine geometry optimization of large complex systems. Copyright © 2012 Wiley Periodicals, Inc.

  15. Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 functional families using several common basis sets

    Science.gov (United States)

    Kashinski, D. O.; Nelson, R. G.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

    2017-04-01

    We propose new approximate global multiplicative scaling factors for the DFT calculation of harmonic vibrational frequencies using functionals from the TPSS, M06, and M11 functional families with standard Correlation Consistent cc-pV xZ and aug-cc-pV xZ (x = D, T and Q), 6-311G split valence family, as well as Sadlej, and Sapporo polarized triple- ζ basis sets. A total of 99 harmonic frequencies are being calculated for 26 gas phase organic and non-organic molecules typically found in detonated solid propellant residue. The approximate multiplicative scaling factors and associated uncertainties are being determined using a least squares approach comparing the computed harmonic frequencies to experimental counterparts well established in the scientific literature. A comparison of our work to previously published global scaling factors will be made to verify method reliability and the applicability of our molecular test set. An update on the progress of this work will be given at the meeting. work supported by the ARL, DoD-HPCMP, and USMA.

  16. Evolution and convergence in telecommunications

    International Nuclear Information System (INIS)

    Radicella, S.; Grilli, D.

    2002-01-01

    These lectures throw a spotlight on different aspects of the evolution of telecommunications networks, namely on the various facets of service and network convergence. The last years progress in data and telecommunications technologies, such as P-based networks, and the enormous potential of mobile communication systems and users' demands for comprehensive and network-independent have led to a convergence of data and telecommunications infrastructures in many aspects. In order to help the reader to an easier understanding of the phenomenon convergence, in the first two parts of this volume the evolution of the basic technologies is described one by one. This is done briefly and is focused on the principle topics, just to build a basis for the third part devoted to problems of convergence in telecommunications. These notes are addressed to those readers, who in a quick overview want to be informed on the future service and network landscape. The notes are equally suited for professionals with the desire to extend their horizon as well as for students looking for an introduction into telecommunications under more general aspects. The authors clearly understand the difficulties in writing a book devoted to the evolution in telecommunications. Today, telecom landscape varies at very high speed. Every few months new network technologies, new products and new services are developed. Attempts to present them in time can be accessible only for magazine publications or contributions to conferences. Therefore, in a number of areas, such as Voice over IP and new switching technologies not much more than the starting point of new paradigms is described. However, the content is up-to-date to a degree, that the phenomenon convergence can be fully understood. Partially, these notes are based on a number of lecture courses that were delivered during recent ICTP winter schools devoted to multimedia and digital communications

  17. Converged Registries Solution (CRS)

    Data.gov (United States)

    Department of Veterans Affairs — The Converged Registries platform is a hardware and software architecture designed to host individual patient registries and eliminate duplicative development effort...

  18. Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

    Science.gov (United States)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

    2015-07-21

    In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

  19. Evaluation of the volatility basis-set approach for the simulation of organic aerosol formation in the Mexico City metropolitan area

    Directory of Open Access Journals (Sweden)

    A. P. Tsimpidi

    2010-01-01

    Full Text Available New primary and secondary organic aerosol modules have been added to PMCAMx, a three dimensional chemical transport model (CTM, for use with the SAPRC99 chemistry mechanism based on recent smog chamber studies. The new modelling framework is based on the volatility basis-set approach: both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. This new framework with the use of the new volatility basis parameters for low-NOx and high-NOx conditions tends to predict 4–6 times higher anthropogenic SOA concentrations than those predicted with the older generation of models. The resulting PMCAMx-2008 was applied in Mexico City Metropolitan Area (MCMA for approximately a week during April 2003 during a period of very low regional biomass burning impact. The emission inventory, which uses as a starting point the MCMA 2004 official inventory, is modified and the primary organic aerosol (POA emissions are distributed by volatility based on dilution experiments. The predicted organic aerosol (OA concentrations peak in the center of Mexico City, reaching values above 40 μg m−3. The model predictions are compared with the results of the Positive Matrix Factorization (PMF analysis of the Aerosol Mass Spectrometry (AMS observations. The model reproduces both Hydrocarbon-like Organic Aerosol (HOA and Oxygenated Organic Aerosol (OOA concentrations and diurnal profiles. The small OA underprediction during the rush-hour periods and overprediction in the afternoon suggest potential improvements to the description of fresh primary organic emissions and the formation of the oxygenated organic aerosols, respectively, although they may also be due to errors in the simulation of dispersion and vertical mixing. However, the AMS OOA data are not specific enough to prove that the model reproduces the organic aerosol

  20. Convergence of mayer expansions

    International Nuclear Information System (INIS)

    Brydges, D.C.

    1986-01-01

    The tree graph bound of Battle and Federbush is extended and used to provide a simple criterion for the convergence of (iterated) Mayer expansions. As an application estimates on the radius of convergence of the Mayer expansion for the two-dimensional Yukawa gas (nonstable interaction) are obtained

  1. A simple and efficient dispersion correction to the Hartree-Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error.

    Science.gov (United States)

    Yoshida, Tatsusada; Hayashi, Takahisa; Mashima, Akira; Chuman, Hiroshi

    2015-10-01

    One of the most challenging problems in computer-aided drug discovery is the accurate prediction of the binding energy between a ligand and a protein. For accurate estimation of net binding energy ΔEbind in the framework of the Hartree-Fock (HF) theory, it is necessary to estimate two additional energy terms; the dispersion interaction energy (Edisp) and the basis set superposition error (BSSE). We previously reported a simple and efficient dispersion correction, Edisp, to the Hartree-Fock theory (HF-Dtq). In the present study, an approximation procedure for estimating BSSE proposed by Kruse and Grimme, a geometrical counterpoise correction (gCP), was incorporated into HF-Dtq (HF-Dtq-gCP). The relative weights of the Edisp (Dtq) and BSSE (gCP) terms were determined to reproduce ΔEbind calculated with CCSD(T)/CBS or /aug-cc-pVTZ (HF-Dtq-gCP (scaled)). The performance of HF-Dtq-gCP (scaled) was compared with that of B3LYP-D3(BJ)-bCP (dispersion corrected B3LYP with the Boys and Bernadi counterpoise correction (bCP)), by taking ΔEbind (CCSD(T)-bCP) of small non-covalent complexes as 'a golden standard'. As a critical test, HF-Dtq-gCP (scaled)/6-31G(d) and B3LYP-D3(BJ)-bCP/6-31G(d) were applied to the complex model for HIV-1 protease and its potent inhibitor, KNI-10033. The present results demonstrate that HF-Dtq-gCP (scaled) is a useful and powerful remedy for accurately and promptly predicting ΔEbind between a ligand and a protein, albeit it is a simple correction procedure. Copyright © 2015 Elsevier Ltd. All rights reserved.

  2. Agriculture, health, and wealth convergence: bridging traditional food systems and modern agribusiness solutions.

    Science.gov (United States)

    Dubé, Laurette; Webb, Patrick; Arora, Narendra K; Pingali, Prabhu

    2014-12-01

    The causes of many vexing challenges facing 21st-century society are at the nexus of systems involved in agriculture, health and wealth production, consumption, and distribution. Using food as a test bed, and on the basis of emerging roadmaps that set achievable objectives over a 1- to 3-year horizon, we introduce this special feature with convergence thinking and practice at its core. Specifically, we discuss academic papers structured around four themes: (1) evidence for a need for convergence and underlying mechanisms at the individual and societal levels; (2) strategy for mainstreaming convergence as a driver of business engagement and innovation; (3) convergence in policy and governance; (4) convergence in metrics and methods. Academic papers under each theme are accompanied by a roadmap paper reporting on the current status of concrete transformative convergence-building projects associated with that theme. We believe that the insights provided by these papers have the potential to enable all actors throughout society to singly and collectively work to build supply and demand for nutritious food, in both traditional and modern food systems, while placing the burdens of malnutrition and ill health on their core strategic agendas. © 2014 New York Academy of Sciences.

  3. Economic convergence and climate policy

    International Nuclear Information System (INIS)

    Ciscar, J.C.; Soria, A.

    2000-01-01

    This paper addresses the relevance of the economic convergence hypotheses between the developing and the developed world in international greenhouse gas (GHG) emissions negotiations. The results are based on a two-region (the OECD and the rest of the world, ROW) neo-classical growth model with exogenous technical progress, different technological diffusion patterns, and a set of geophysical relationships that consider an environmental externality linked to GHG emissions. A game framework is taken into account in the model to capture the strategic interactions between agents. The outcome of the negotiations seems indeed to depend on the economic convergence hypotheses. Faster economic growth of the ROW countries would encourage them to further mitigate carbon emissions. (Author)

  4. Convergent Aeronautics Solutions Project

    Data.gov (United States)

    National Aeronautics and Space Administration — The Convergent Aeronautics Solutions (CAS) Project uses short-duration activities to establish early-stage concept and technology feasibility for high-potential...

  5. The basis property of eigenfunctions in the problem of a nonhomogeneous damped string

    Directory of Open Access Journals (Sweden)

    Łukasz Rzepnicki

    2017-01-01

    Full Text Available The equation which describes the small vibrations of a nonhomogeneous damped string can be rewritten as an abstract Cauchy problem for the densely defined closed operator \\(i A\\. We prove that the set of root vectors of the operator \\(A\\ forms a basis of subspaces in a certain Hilbert space \\(H\\. Furthermore, we give the rate of convergence for the decomposition with respect to this basis. In the second main result we show that with additional assumptions the set of root vectors of the operator \\(A\\ is a Riesz basis for \\(H\\.

  6. Fixed mobile convergence handbook

    CERN Document Server

    Ahson, Syed A

    2010-01-01

    From basic concepts to future directions, this handbook provides technical information on all aspects of fixed-mobile convergence (FMC). The book examines such topics as integrated management architecture, business trends and strategic implications for service providers, personal area networks, mobile controlled handover methods, SIP-based session mobility, and supervisory and notification aggregator service. Case studies are used to illustrate technical and systematic implementation of unified and rationalized internet access by fixed-mobile network convergence. The text examines the technolo

  7. Technology assessment using NBIC convergence

    International Nuclear Information System (INIS)

    Vaseashta, Ashok

    2009-01-01

    Full text: Notwithstanding progress in the areas of nanotechnology/nanoscience, biotechnology, information technology, and cognitive sciences (NBIC), the synergy arising from convergence of these disciplines offers great potential for transformational, revolutionary, and embryonic opportunities with many technological applications. In addition, advances in synthesis and characterization methods have provided the means to study, understand, control, or even manipulate the transitional characteristics between isolated atoms and bulk material. In recent years, newly developed architectures in nanostructures and nanosystems with improved functionality, and ensuing unique characteristics have been developed with applications in chemical and biological sensors, nanobiotechnology, nanophotonics, and analysis of cellular processes. Novel convergence methodologies will integrate and advance next generation solutions to current and future technical challenges. Convergence in research methodologies transform the way research is conducted by overcoming specific barriers or filling existing knowledge gaps. NBIC Convergence and associated research methodologies has exceptionally high potential for transforming the manner in which state-of-the-art information is gathered, analyzed, and leveraged to enable future advances and applications. Examples of synergy of these disciplines include: label free, highly multiplexed over broad dynamic range, and decentralized nanotechnology based sensor platform for detection of biological and chemical agents; nucleic acid layers in conjunction with nanomaterials-based electrochemical or optical transducers as DNA Biosensor; potential targets for the next generation of vaccines, therapeutics and diagnostics to enhance human performance; basis for 'Gene Ontology' to provides an important link between gene function and systems biology to understand a global picture of host-microbe interactions - to name a few. Since the idea of 'Converging

  8. IT-BT convergence technology

    International Nuclear Information System (INIS)

    2012-12-01

    This book explains IT-BT convergence technology as the future technology, which includes a prolog, easy IT-BT convergence technology that has infinite potentials for new value, policy of IT-BT convergence technology showing the potential of smart Korea, IT-BT convergence opening happy future, for the new future of IT powerful nation Korea with IT-BT convergence technology and an epilogue. This book reveals the conception, policy, performance and future of IT-BT convergence technology.

  9. Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

    Science.gov (United States)

    Huang, Xinchuan; Valeev, Edward F; Lee, Timothy J

    2010-12-28

    One-particle basis set extrapolation is compared with one of the new R12 methods for computing highly accurate quartic force fields (QFFs) and spectroscopic data, including molecular structures, rotational constants, and vibrational frequencies for the H(2)O, N(2)H(+), NO(2)(+), and C(2)H(2) molecules. In general, agreement between the spectroscopic data computed from the best R12 and basis set extrapolation methods is very good with the exception of a few parameters for N(2)H(+) where it is concluded that basis set extrapolation is still preferred. The differences for H(2)O and NO(2)(+) are small and it is concluded that the QFFs from both approaches are more or less equivalent in accuracy. For C(2)H(2), however, a known one-particle basis set deficiency for C-C multiple bonds significantly degrades the quality of results obtained from basis set extrapolation and in this case the R12 approach is clearly preferred over one-particle basis set extrapolation. The R12 approach used in the present study was modified in order to obtain high precision electronic energies, which are needed when computing a QFF. We also investigated including core-correlation explicitly in the R12 calculations, but conclude that current approaches are lacking. Hence core-correlation is computed as a correction using conventional methods. Considering the results for all four molecules, it is concluded that R12 methods will soon replace basis set extrapolation approaches for high accuracy electronic structure applications such as computing QFFs and spectroscopic data for comparison to high-resolution laboratory or astronomical observations, provided one uses a robust R12 method as we have done here. The specific R12 method used in the present study, CCSD(T)(R12), incorporated a reformulation of one intermediate matrix in order to attain machine precision in the electronic energies. Final QFFs for N(2)H(+) and NO(2)(+) were computed, including basis set extrapolation, core-correlation, scalar

  10. Vector-valued almost convergence and classical properties in ...

    Indian Academy of Sciences (India)

    In this paper we study the almost convergence and the almost summability in normed spaces. Among other things, spaces of sequences defined by the almost convergence and the almost summability are proved to be complete if the basis normed space is so. Finally, some classical properties such as completeness, ...

  11. Convergent beam neutron crystallography

    Science.gov (United States)

    Gibson, Walter M.; Schultz, Arthur J.; Richardson, James W.; Carpenter, John M.; Mildner, David F. R.; Chen-Mayer, Heather H.; Miller, M. E.; Maxey, E.; Prask, Henry J.; Gnaeupel-Herold, Thomas H.; Youngman, Russell

    2004-01-01

    Applications of neutron diffraction for small samples (small fiducial areas are limited by the available neutron flux density. Recent demonstrations of convergent beam electron and x-ray diffraction and focusing of cold (λ>1 Å) neutrons suggest the possibility to use convergent beam neutron diffraction for small sample crystallography. We have carried out a systematic study of diffraction of both monoenergetic and broad bandwidth neutrons at the NIST Research Reactor and at the Intense Pulsed Neutron Source (IPNS) at Argonne National Laboratory. Combining convergent beams with time-of-flight Laue diffraction is particularly attractive for high efficiency small sample diffraction studies. We have studied single crystal and powder diffraction of neutrons with convergence angles as large as 15° and have observed diffracted peak intensity gains greater than 20. The convergent beam method (CBM) shows promise for crystallography on small samples of small to medium size molecules (potentially even for proteins), ultra-high pressure samples, and for mapping of strain and texture distributions in larger samples.

  12. The Dirac equation in the algebraic approximation. IX. Matrix Dirac-Hartree-Fock calculations for the HeH and BeH ground states using distributed Gaussian basis sets

    NARCIS (Netherlands)

    Quiney, HM; Glushkov, VN; Wilson, S

    2004-01-01

    Using large component basis sets of distributed s-type Gaussian functions with positions and exponents optimized so as to support Hartree-Fock total energies with an accuracy approaching the sub-muhartree level, Dirac-Hartree-Fock-Coulomb calculations are reported for the ground states of the

  13. What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)

    Czech Academy of Sciences Publication Activity Database

    Li, F.; Wang, L.; Zhao, J.; Xie, J. R. H.; Riley, Kevin Eugene; Chen, Z.

    2011-01-01

    Roč. 130, 2/3 (2011), s. 341-352 ISSN 1432-881X Institutional research plan: CEZ:AV0Z40550506 Keywords : water cluster * density functional theory * MP2 . CCSD(T) * basis set * relative energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011

  14. Accurate one-centre method for hydrogen molecular ion calculation using B-spline-type basis sets in strong magnetic fields

    International Nuclear Information System (INIS)

    Zhang Yuexia; Liu Qiang; Shi Tingyun

    2012-01-01

    An accurate one-centre method is here applied to the calculation of the equilibrium distances and the energies for the hydrogen molecular ion in magnetic fields ranging from 10 9 G to 4.414 × 10 13 G. Both the radial and angular wavefunctions were expanded in terms of optimization B-splines. The slow convergence problem in the general one-centre method and singularities at the nuclear positions of the H + 2 were solved well. The accuracy of the one-centre method has been improved in this way. We compared our results with those generated by high-precision methods from published studies. Equilibrium distances of the 1σ g,u , 1π g,u , 1δ g,u and 2σ g states of the H + 2 in strong magnetic fields were found to be accurate to three to four significant digits at least up to 2.35 × 10 12 G, even for the antibonding states 1σ u , 1π g and 1δ u , whose equilibrium distances R eq are very large. (paper)

  15. Log-binomial models: exploring failed convergence.

    Science.gov (United States)

    Williamson, Tyler; Eliasziw, Misha; Fick, Gordon Hilton

    2013-12-13

    Relative risk is a summary metric that is commonly used in epidemiological investigations. Increasingly, epidemiologists are using log-binomial models to study the impact of a set of predictor variables on a single binary outcome, as they naturally offer relative risks. However, standard statistical software may report failed convergence when attempting to fit log-binomial models in certain settings. The methods that have been proposed in the literature for dealing with failed convergence use approximate solutions to avoid the issue. This research looks directly at the log-likelihood function for the simplest log-binomial model where failed convergence has been observed, a model with a single linear predictor with three levels. The possible causes of failed convergence are explored and potential solutions are presented for some cases. Among the principal causes is a failure of the fitting algorithm to converge despite the log-likelihood function having a single finite maximum. Despite these limitations, log-binomial models are a viable option for epidemiologists wishing to describe the relationship between a set of predictors and a binary outcome where relative risk is the desired summary measure. Epidemiologists are encouraged to continue to use log-binomial models and advocate for improvements to the fitting algorithms to promote the widespread use of log-binomial models.

  16. Partial Convergence and Continuity of Lattice-Valued Possibilistic Measures

    Czech Academy of Sciences Publication Activity Database

    Kramosil, Ivan

    2008-01-01

    Roč. 27, č. 3 (2008), s. 297-313 ISSN 1335-9150 R&D Projects: GA AV ČR IAA100300503 Institutional research plan: CEZ:AV0Z10300504 Keywords : partially ordered set * (complete) lattice * set function * lattice-valued possibilistic (possibility) measure * convergence and continuity from below (lower convergence and continuity) * convergence and continuity from above (upper convergence and continuity) Subject RIV: BA - General Mathematics Impact factor: 0.492, year: 2008 http://www.cai.sk/ojs/index.php/cai/article/view/251

  17. Convergent evolution of the genomes of marine mammals

    Science.gov (United States)

    Foote, Andrew D.; Liu, Yue; Thomas, Gregg W.C.; Vinař, Tomáš; Alföldi, Jessica; Deng, Jixin; Dugan, Shannon; van Elk, Cornelis E.; Hunter, Margaret E.; Joshi, Vandita; Khan, Ziad; Kovar, Christie; Lee, Sandra L.; Lindblad-Toh, Kerstin; Mancia, Annalaura; Nielsen, Rasmus; Qin, Xiang; Qu, Jiaxin; Raney, Brian J.; Vijay, Nagarjun; Wolf, Jochen B. W.; Hahn, Matthew W.; Muzny, Donna M.; Worley, Kim C.; Gilbert, M. Thomas P.; Gibbs, Richard A.

    2015-01-01

    Marine mammals from different mammalian orders share several phenotypic traits adapted to the aquatic environment and are therefore a classic example of convergent evolution. To investigate convergent evolution at the genomic level, we sequenced and de novo assembled the genomes of three species of marine mammals (the killer whale, walrus and manatee) from three mammalian orders that share independently evolved phenotypic adaptations to a marine existence. Our comparative genomic analyses found that convergent amino acid substitutions were widespread throughout the genome, and that a subset were in genes evolving under positive selection and putatively associated with a marine phenotype. However, we found higher levels of convergent amino acid substitutions in a control set of terrestrial sister taxa to the marine mammals. Our results suggest that while convergent molecular evolution is relatively common, adaptive molecular convergence linked to phenotypic convergence is comparatively rare. PMID:25621460

  18. Convergent evolution of the genomes of marine mammals

    Science.gov (United States)

    Foote, Andrew D.; Liu, Yue; Thomas, Gregg W.C.; Vinař, Tomáš; Alföldi, Jessica; Deng, Jixin; Dugan, Shannon; van Elk, Cornelis E.; Hunter, Margaret; Joshi, Vandita; Khan, Ziad; Kovar, Christie; Lee, Sandra L.; Lindblad-Toh, Kerstin; Mancia, Annalaura; Nielsen, Rasmus; Qin, Xiang; Qu, Jiaxin; Raney, Brian J.; Vijay, Nagarjun; Wolf, Jochen B. W.; Hahn, Matthew W.; Muzny, Donna M.; Worley, Kim C.; Gilbert, M. Thomas P.; Gibbs, Richard A.

    2015-01-01

    Marine mammals from different mammalian orders share several phenotypic traits adapted to the aquatic environment and therefore represent a classic example of convergent evolution. To investigate convergent evolution at the genomic level, we sequenced and performed de novo assembly of the genomes of three species of marine mammals (the killer whale, walrus and manatee) from three mammalian orders that share independently evolved phenotypic adaptations to a marine existence. Our comparative genomic analyses found that convergent amino acid substitutions were widespread throughout the genome and that a subset of these substitutions were in genes evolving under positive selection and putatively associated with a marine phenotype. However, we found higher levels of convergent amino acid substitutions in a control set of terrestrial sister taxa to the marine mammals. Our results suggest that, whereas convergent molecular evolution is relatively common, adaptive molecular convergence linked to phenotypic convergence is comparatively rare.

  19. Convergence of Networks

    DEFF Research Database (Denmark)

    Prasad, Ramjee; Ruggieri, Marina

    2008-01-01

    The paper focuses on the revolutionary changes that could characterise the future of networks. Those changes involve many aspects in the conceivement and exploitation of networks: architecture, services, technologies and modeling. The convergence of wired and wireless technologies along with the ...

  20. The Convergence Years

    Science.gov (United States)

    Kolodzy, Janet; Grant, August E.; DeMars, Tony R.; Wilkinson, Jeffrey S.

    2014-01-01

    The emergence of the Internet, social media, and digital technologies in the twenty-first century accelerated an evolution in journalism and communication that fit under the broad term of convergence. That evolution changed the relationship between news producers and consumers. It broke down the geographical boundaries in defining our communities,…

  1. Language Convergence Infrastructure

    NARCIS (Netherlands)

    V. Zaytsev (Vadim); J.M. Fernandes; R. Lämmel (Ralf); J.M.W. Visser (Joost); J. Saraiva

    2011-01-01

    htmlabstractThe process of grammar convergence involves grammar extraction and transformation for structural equivalence and contains a range of technical challenges. These need to be addressed in order for the method to deliver useful results. The paper describes a DSL and the infrastructure behind

  2. On the property of being a basis for a denumerable set of solutions of a nonlinear Schroedinger-type boundary-value problem

    International Nuclear Information System (INIS)

    Zhidkov, P.E.

    1998-01-01

    We consider the problem u''=f(u 2 )u (0 2 ) (for r→∞) = -∞. It is known that this problem possesses a sequence of solutions {u n } n=0,1,2... such that the nth solution u x (x) has precisely n roots in the interval (0,1). We prove the existence of a constant s 0 0 , an arbitrary above-described sequence of solutions of our problem is a basis of the space H s (0, 1)

  3. ADVANCED PROCEDURE FOR THE MONITORING OF SETTLEMENT AND OPEN SPACE DEVELOPMENT ON BASIS OF TOPOGRAPHICAL GEODATA SETS IN THE IOER-MONITOR

    Directory of Open Access Journals (Sweden)

    G. Meinel

    2012-08-01

    Full Text Available Concept, Procedures and Results of the Monitor of settlement and open space development are presented. The monitoring system will describe the state and the development of land use especially in regard to its sustainability for the entire Federal Republic of Germany. To this end, for the first time ever it makes use of topographical geobasis data (digital landscape model of the Authoritative Topographic-Cartographic Information System, short ATKIS. These data allow for a more precise spatial and contentwise description of land use than that of the land register data, which serve as the basis for the official land use statistics. On the basis of the geobasis data an automatic calculation of indicators from the fields of settlement, open space, nature reserves, population, traffic occurs and landscape fragmentation. The indicators are depicted in thematic maps, thus allowing for spatial and chronological comparisons. In addition to administrative spatial units (federal state, region, district, municipality, the indicator values are also presented in scales of various cell widths. For calculating building-based settlement indicators, the patented program SEMENTA® is used, which is based on an automated evaluation of analogue maps.

  4. Summable series and convergence factors

    CERN Document Server

    Moore, Charles N

    1938-01-01

    Fairly early in the development of the theory of summability of divergent series, the concept of convergence factors was recognized as of fundamental importance in the subject. One of the pioneers in this field was C. N. Moore, the author of the book under review.... Moore classifies convergence factors into two types. In type I he places the factors which have only the property that they preserve convergence for a convergent series or produce convergence for a summable series. In type II he places the factors which not only maintain or produce convergence but have the additional property that

  5. The Convergent Learning Space:

    DEFF Research Database (Denmark)

    Kjærgaard, Hanne Wacher; Kjeldsen, Lars Peter; Asmussen, Jørgen Bering

    , trajectories of participation etc. calls for new action and new pedagogies by teachers in order to secure alignment between students’ worlds and expectations and aims and plans of the teacher. Action research methods are being used to define and test the constituents and variables of the convergent learning......This paper describes the concept of “The Convergent Learning Space” as it is being explored in an ongoing action research project carried out at undergraduate level in select bachelor programs at a Danish University College. The background nature, design, and beginning of this work in progress...... is described as well as the theoretical construct and hypotheses surrounding the emergence of the concept in technology-rich classrooms, where students bring their own devices and involve their personal learning spaces and networks. The need for new ways of approaching concepts like choice, learning resources...

  6. IT Convergence and Security 2012

    CERN Document Server

    Chung, Kyung-Yong

    2013-01-01

    The proceedings approaches the subject matter with problems in technical convergence and convergences of security technology. This approach is new because we look at new issues that arise from techniques converging. The general scope of the proceedings content is convergence security and the latest information technology. The intended readership are societies, enterprises, and research institutes, and intended content level is mid- to highly educated personals. The most important features and benefits of the proceedings are the introduction of the most recent information technology and its related ideas, applications and problems related to technology convergence, and its case studies and finally an introduction of converging existing security techniques through convergence security. Overall, through the proceedings, authors will be able to understand the most state of the art information strategies and technologies of convergence security.

  7. Cultura da Convergência

    Directory of Open Access Journals (Sweden)

    Rogério Christofoletti

    2008-12-01

    Full Text Available Three ideas would suffice for the reading of “Cultura da Convergência” (Culture of Convergence by Henry Jenkins to be of interest to journalists and researchers in the area: media convergence as a cultural process; the strengthening of an emotional economy which guides consumers of symbolic goods and media creators; the expansion of trans-media narrative forms.

  8. Convergence : Policy and Regulatory Response

    OpenAIRE

    World Bank

    2007-01-01

    In the most general sense, convergence is the integration of any traditionally segmented areas of communications systems. Convergence is happening today in Egypt, and is driven by the growth of digital media and packet data communication. In specific terms, it is essential that the Government of Egypt should create the environment in which convergence can occur without impediment. This wil...

  9. Cosmic Convergence: Art and Science

    Science.gov (United States)

    Mayo, Elizabeth A.; Zisholtz, E.; Hilton, H.

    2010-01-01

    The I.P. Stanback Museum and Planetarium is a major educational and teaching resource for South Carolina State University, K-12 schools, other universities and the community of Orangeburg and well beyond. The concept of creating a museum with a planetarium on the campus of SC State was ahead of its time. Today scholars are writing about the unity of creative disciplines. Through its integration of the arts, humanities and sciences, the Stanback, the only art museum with a planetarium at any of the Historically Black Colleges and Universities and one of the few in the nation, stands in the forefront of modern thinking. Cosmic Convergence: Art and Science, opening at the I.P. Stanback Museum and Planetarium in February 2010, will feature the works of Mildred Thompson (1936-2003), a prominent African American artist who worked in the media of painting, drawing, print making, sculpture, and photography. Thompson’s artwork shows the strong influences of her interest in physics, astronomy, and metaphysics as well as music and spiritualism. “My work in the visual arts is, and has always been, a continuous search for understanding. It is an expression of purpose and reflects a personal interpretation of the Universe.” Cosmic Convergence will explore the meeting of Art and Science through Mildred Thompson's work and the scientific basis of that work. The paintings and sculptures of the exhibit will be combined with astronomical images showing both the reality and interpretation of the surrounding Universe. Support for this work was provided by the NSF PAARE program to South Carolina State University under award AST-0750814.

  10. Measuring Convergence using Dynamic Equilibrium Models: Evidence from Chinese Provinces

    DEFF Research Database (Denmark)

    Pan, Lei; Posch, Olaf; van der Wel, Michel

    We propose a model to study economic convergence in the tradition of neoclassical growth theory. We employ a novel stochastic set-up of the Solow (1956) model with shocks to both capital and labor. Our novel approach identifies the speed of convergence directly from estimating the parameters whic...

  11. Text experiments of disk chopper with supermirror converging system

    International Nuclear Information System (INIS)

    Aizawa, K.; Soyama, K.; Matsubayashi, M.; Suzuki, J.; Watanabe, N.

    2001-01-01

    We measured transportation property of neutron pulsed by disk chopper with three kinds of setting of supermirror guide at JRR-3M, JAERI. We confirmed a gain of supermirror converging system to narrow straight supermirror system. The gain is approximately same as the ratio of entrance width of converging guide to width of narrow straight guide. On the other hand, we did not get a gain of supermirror converging system to wide straight supermirror system which has a same width to entrance width of converging guide and we will plan more precisely experiment. (author)

  12. Text experiments of disk chopper with supermirror converging system

    Energy Technology Data Exchange (ETDEWEB)

    Aizawa, K.; Soyama, K.; Matsubayashi, M.; Suzuki, J.; Watanabe, N. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2001-03-01

    We measured transportation property of neutron pulsed by disk chopper with three kinds of setting of supermirror guide at JRR-3M, JAERI. We confirmed a gain of supermirror converging system to narrow straight supermirror system. The gain is approximately same as the ratio of entrance width of converging guide to width of narrow straight guide. On the other hand, we did not get a gain of supermirror converging system to wide straight supermirror system which has a same width to entrance width of converging guide and we will plan more precisely experiment. (author)

  13. Logic, passion and the problem of convergence.

    Science.gov (United States)

    McShea, Daniel W

    2017-06-06

    Our estimate of the likelihood of convergence on human-style intelligence depends on how we understand our various mental capacities. Here I revive David Hume's theory of motivation and action to argue that the most common understanding of the two conventionally recognized components of intelligence-reason and emotion-is confused. We say things like, 'Reason can overcome emotion', but to make this statement meaningful, we are forced to treat reason as a compound notion, as a forced and unhappy mixture of concepts that are incommensurate. An alternative is to parse intelligence in a different way, into two sets of capacities: (i) non-affective capacities, including logic, calculation and problem-solving; (ii) affective capacities, including wants, preferences and cares, along with the emotions. Thus, the question of convergence becomes two questions, one having to do with affective and one with non-affective capacities. What is the likelihood of convergence of these in non-human lineages, in other ecologies, on other worlds? Given certain assumptions, convergence of the non-affective capacities in thinking species seems likely, I argue, while convergence of the affective capacities seems much less likely.

  14. The Convergent Learning Space

    DEFF Research Database (Denmark)

    Kjeldsen, Lars Peter; Kjærgaard, Hanne Wacher

    The concept of the Convergent Learning Space has been hypothesized and explored in an ongoing action research project carried out at undergraduate level in select bachelor programs at a Danish University College, where classrooms are technology rich and students bring their own devices. The changes...... describes this pilot study involving teachers in conscious, documented reflection on methods, approaches, and procedures conducive to learning processes in this new learning space. As a perspective, the article briefly outlines an intervention study aimed at investigating how students benefit from...... a pedagogical approach based on the principles introduced. Keywords: Learning spaces, innovation, technology, action research, pedagogy, higher education...

  15. CONVERGENCE AND DIVERGENCE IN EUROPEAN UNION: EVIDENCE FOR BETA CONVERGENCE AMONG NEW EU MEMBER STATES

    Directory of Open Access Journals (Sweden)

    Ioana Sorina Mihuț

    2013-07-01

    Full Text Available Abstract: Convergence may be considered a central issue of the current economic literature, and not only, concentrating upon income distribution within different economies, but also focusing on different aspects of polarity and inequality that characterize especially the emerging economies. Testing convergence within economies may serve as a useful instrument for the validation of the economic growth models. While convergence was considered a defining element of the neoclassical growth models, the majority of the new endogenous growth models argue in favour of divergence across different economies. Testing convergence among European Union is even more challenging due to the high degree of heterogeneity that characterizes these economies. The recent accessions with ten new countries in 2004 and with another two in 2007 were considered only the first step towards assuring a sustainable convergence and finally adopting a common currency-the euro. A series of empirical studies concentrated upon testing convergence among EU, using as benchmark the real convergence quantified by the level of GDP/capita as an indicator for the living standards of every economy. The most popular approach rely on Beta and Sigma convergence, the first one being and indicator of the GDP/capita dispersion between different economies, and the later one being an estimator of the reverse relationship between GDP/capita and its initial level. The main purpose of this paper is to test Beta converge among the new EU member states, in order to obtained more information about the fact whether the poor countries are trying to catch-up with the more developed one. Also Beta convergence indicator embodies useful information about conditional and un-conditional convergence, two leading hypothesis within the neoclassical and endogenous growth models. For Beta convergence hypothesis to be valid it should be taken into consideration a ”catch-up” mechanism over a longer period of time

  16. Structural basis of human PR/SET domain 9 (PRDM9) allele C-specific recognition of its cognate DNA sequence.

    Science.gov (United States)

    Patel, Anamika; Zhang, Xing; Blumenthal, Robert M; Cheng, Xiaodong

    2017-09-29

    PRDM9 is the only mammalian gene that has been associated with speciation. The PR/SET domain 9 (PRDM9) protein is a major determinant of meiotic recombination hot spots and acts through sequence-specific DNA binding via its C2H2 zinc finger (ZF) tandem array, which is highly polymorphic within and between species. The most common human variant, PRDM9 allele A (PRDM9a), contains 13 fingers (ZF1-13). Allele C (PRDM9c) is the second-most common among African populations and differs from PRDM9a by an arginine-to-serine change (R764S) in ZF9 and by replacement of ZF11 with two other fingers, yielding 14 fingers in PRDM9c. Here we co-crystallized the six-finger fragment ZF8-13 of PRDM9c, in complex with an oligonucleotide representing a known PRDM9c-specific hot spot sequence, and compared the structure with that of a characterized PRDM9a-specific complex. There are three major differences. First, Ser 764 in ZF9 allows PRDM9c to accommodate a variable base, whereas PRDM9a Arg 764 recognizes a conserved guanine. Second, the two-finger expansion of ZF11 allows PRDM9c to recognize three-base-pair-longer sequences. A tryptophan in the additional ZF interacts with a conserved thymine methyl group. Third, an Arg-Asp dipeptide immediately preceding the ZF helix, conserved in two PRDM9a fingers and three PRDM9c fingers, permits adaptability to variations from a C:G base pair (G-Arg interaction) to a G:C base pair (C-Asp interaction). This Arg-Asp conformational switch allows identical ZF modules to recognize different sequences. Our findings illuminate the molecular mechanisms for flexible and conserved binding of human PRDM9 alleles to their cognate DNA sequences. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

  17. Simulation of the Flow Through Porous Layers Composed of Converging-Diverging Capillary Fissures or Tubes

    Science.gov (United States)

    Walicka, A.

    2018-02-01

    In this paper, a porous medium is modelled by a network of converging-diverging capillaries which may be considered as fissures or tubes. This model makes it necessary to consider flows through capillary fissures or tubes. Therefore an analytical method for deriving the relationships between pressure drops, volumetric flow rates and velocities for the following fluids: Newtonian, polar, power-law, pseudoplastic (DeHaven and Sisko types) and Shulmanian, was developed. Next, considerations on the models of pore network for Newtonian and non-Newtonian fluids were presented. The models, similar to the schemes of central finite differences may provide a good basis for transforming the governing equations of a flow through the porous medium into a set of linear or quasi-linear algebraic equations. It was shown that the some coefficients in these algebraic equations depend on the kind of the capillary convergence.

  18. Is the environmental performance of industrialized countries converging? A 'SURE' approach to testing for convergence

    International Nuclear Information System (INIS)

    Camarero, Mariam; Picazo-Tadeo, Andres J.; Tamarit, Cecilio

    2008-01-01

    In this paper, we test for convergence in the environmental performance of a sample of OECD countries, with data ranging from 1971 to 2002. First, we use Data Envelopment Analysis (DEA) to compute two environmental performance indicators (EPIs) in the production theory framework. Second, we propose the use of a sequential multivariate approach to test for convergence in environmental performance. These tests allow us to reconcile the time series literature with the cross-sectional dimension, which is basic when testing for convergence in regional blocs. The SURE technique is used, which allows for the existence of correlations across the series without imposing a common speed of mean reversion. The empirical results show that the group of countries as a whole, as well as the majority of countries considered on an individual basis (results for some countries vary between EPIs), are catching-up with Switzerland (the benchmark country). (author)

  19. BRICS: Evolution and Convergence of Powers

    Directory of Open Access Journals (Sweden)

    Vatanyar Saidovich Yagya

    2016-12-01

    Full Text Available Conducting of foreign policy solely by means of classical diplomacy today seems inefficient. States are supposed to use additional set of tools that have traditionally been at the confluence of soft and hard powers. Convergence of these concepts launched the emergence of such strategies, as smart power and hybrid power that we analyze as a system in relation to such a phenomenon, as BRICS. In the first part of paper we contemplate the concept of power and further expand it to the theoretical ground of each of these strategies along with the existing experience and prospects of their implementation in the BRICS countries. Systematic analysis is taken as the basis of the methodology of this paper, which allowed us to explore this theme separately for each of the BRICS countries and collectively as a system. Feasibility of a number of our provisions is confirmed by relevant case studies and analyses of the most relevant Russian and foreign literature, which results in our main conclusions. Current trends indicate that the BRICS countries are actively expanding its presence in all the key sectors of the global economy and politics. BRICS is at an early stage of implementation of own formats and tools of smart and hybrid powers, the role of which will steadily increase in the international activities of the group, adding value to its arsenal of traditional diplomacy. The potential capacity of soft, smart and hybrid powers of BRICS aims at helping countries to achieve a new level of integration and attractiveness in the eyes of the international community, and will also allow countries to strengthen their positions.

  20. Convergence analysis for column-action methods in image reconstruction

    DEFF Research Database (Denmark)

    Elfving, Tommy; Hansen, Per Christian; Nikazad, Touraj

    2016-01-01

    Column-oriented versions of algebraic iterative methods are interesting alternatives to their row-version counterparts: they converge to a least squares solution, and they provide a basis for saving computational work by skipping small updates. In this paper we consider the case of noise-free data....... We present a convergence analysis of the column algorithms, we discuss two techniques (loping and flagging) for reducing the work, and we establish some convergence results for methods that utilize these techniques. The performance of the algorithms is illustrated with numerical examples from...

  1. Did capital market convergence lower the effectiveness of monetary policy?

    NARCIS (Netherlands)

    Jansen, P.W.

    2009-01-01

    International capital market convergence reduces the ability for monetary authorities to set domestic monetary conditions. Traditionally, monetary policy transmission is channelled through the short-term interest rate. Savings and investment decisions are effected through the response of the bond

  2. Local Convergence and Radius of Convergence for Modified Newton Method

    Directory of Open Access Journals (Sweden)

    Măruşter Ştefan

    2017-12-01

    Full Text Available We investigate the local convergence of modified Newton method, i.e., the classical Newton method in which the derivative is periodically re-evaluated. Based on the convergence properties of Picard iteration for demicontractive mappings, we give an algorithm to estimate the local radius of convergence for considered method. Numerical experiments show that the proposed algorithm gives estimated radii which are very close to or even equal with the best ones.

  3. Temporal Convergence for Knowledge Management

    Directory of Open Access Journals (Sweden)

    Christopher Phillip Martin

    2008-05-01

    Full Text Available Time and knowledge have tended to be conceptualised in conventional knowledge management systems as either ‘timeless’ recordings of procedures, or time-stamped records of past events and states. The concept of temporal convergence was previously developed to help apply knowledge-management theory to complex military processes such as commander’s intent, shared situation awareness, and self-synchronisation. This paper clarifies the concept and introduces several others in forming a framework to assist discussion and exploration of the types of knowledge required for complex endeavours, such as warfighting, characterised by opposition and uncertainty. The approach is grounded in a pragmatist philosophy and constructivist epistemology. Argument proceeds along mathematical lines from a basis that the types of knowledge most valuable to goal-directed agents in uncertain environments can be modelled as directed graph topologies. The framework is shown to be useful in describing and reasoning about the knowledge requirements and prerequisites for distributed decision-making through the sharing of situational knowledge and common intentions, with practical application to the planning and execution of operations. To the designers of knowledge management systems seeking to address this space, it presents a challenge that cannot be addressed merely by construction, storage, search and retrieval of documents and records pertaining to the past.

  4. The EU's Convergence Dilemma

    Directory of Open Access Journals (Sweden)

    Notermans Ton

    2015-02-01

    Full Text Available As economic stagnation continues to mark the EU in the fifth year of the euro zone crisis, political support for integration is waning. The European Parliament elections of 2014 returned a hitherto unparalleled number of Eurosceptic MEPs, with EU-critical parties becoming the largest ones in several Member States. Much of this Euroscepticism is driven by economic polarisation between core and peripheral countries. While an increasing number of voters in the northwestern creditor countries resent having to foot the bill for what they consider economic mismanagement in the periphery, voters in peripheral countries increasingly rebel against what they deem to be an economically catastrophic Diktat from Germany and its allies. Continued political support for European integration will hinge on successful income convergence in the EU but the current dilemma is that such policies might not be politically feasible. Periods of rapid convergence would seem to suggest that success depends on two main policy strategies. First, a monetary policy that promotes credit for productive purposes, leaves inflation control to other instruments, and employs selective credit rationing to prevent asset booms. Second, a vertical industrial policy prioritising selected industrial sectors. The first policy conflicts with the present framework of euro zone monetary policy, but that framework was only installed in the first place because many peripheral countries were desperately in search of an external constraint on domestic distributional conflict. Industrial policies, in turn, require a sufficient degree of state autonomy from business elites in order to be effective, but it is highly questionable whether most states in the EU possess such autonomy. Though there are, as yet hesitant, signs of a reorientation of both monetary and cohesion policy in the EU, the question of the institutional and political preconditions for their successful implementation has been largely

  5. Convergence Patterns in Latin America

    DEFF Research Database (Denmark)

    Quiroga, Paola Andrea Barrientos

    Literature on convergence among Latin American countries is still scarce compared to other regions. Moreover, almost none of the research connects convergence to the economic history of Latin America and the usual finding is one speed of convergence. In this paper I analyze 32 countries and 108...... years, more observations than any other study. This long span of data allows me to use economic history to explain, analyze, validate, and understand the results of convergence patterns in the region. I find more than one speed of convergence (clubs) related to the known historical background, country...... characteristics, and external shocks in the region. I study three important phases, following Thorp (1998): from 1900 to 1930, the exporting phase, from 1931 to 1974, the industrialization phase, and from 1975 to 2007, the globalization phase. During the last two phases, I find strong evidence of convergence...

  6. Societal response to nanotechnology: converging technologies–converging societal response research?

    International Nuclear Information System (INIS)

    Ronteltap, Amber; Fischer, Arnout R. H.; Tobi, Hilde

    2011-01-01

    Nanotechnology is an emerging technology particularly vulnerable to societal unrest, which may hinder its further development. With the increasing convergence of several technological domains in the field of nanotechnology, so too could convergence of social science methods help to anticipate societal response. This paper systematically reviews the current state of convergence in societal response research by first sketching the predominant approaches to previous new technologies, followed by an analysis of current research into societal response to nanotechnology. A set of 107 papers on previous new technologies shows that rational actor models have played an important role in the study of societal response to technology, in particular in the field of information technology and the geographic region of Asia. Biotechnology and nuclear power have, in contrast, more often been investigated through risk perception and other affective determinants, particularly in Europe and the USA. A set of 42 papers on societal response to nanotechnology shows similarities to research in biotechnology, as it also builds on affective variables such as risk perception. Although there is a tendency to extend the rational models with affective variables, convergence in social science approaches to response to new technologies still has a long way to go. The challenge for researchers of societal response to technologies is to converge to some shared principles by taking up the best parts from the rational actor models dominant in information technology, whilst integrating non-rational constructs from biotechnology research. The introduction of nanotechnology gives a unique opportunity to do so.

  7. The convergent close-coupling method for a Coulomb three-body problem

    International Nuclear Information System (INIS)

    Bray, I.; Stelbovics, A.T.

    1994-09-01

    The close-coupling method relies on the reformulation of the Schroedinger equation into an infinite set of coupled-channel equations by expanding over the complete set of target states. The difficulty in applying this approach is that the continuum channels are known to be very important in the intermediate-energy region and coupling to them must be included with little approximation. The application of the Convergent Close-Coupling (CCC) method is discussed which allows the continuum to be treated in a systematic manner via the use of square-integrable states. The CCC method utilizes an expansion of the target in a complete set of orthogonal L 2 functions which form a basis for the underlying Hilbert space. The utility of the method relies on being able to demonstrate convergence in the scattering amplitudes of interest as the basis size is increased. Numerical examples for the well known Temkin-Poet problem are used to illustrate the method. It is estimated the methods may be readily applied to full electron-atom scattering problem. 17 refs., 4 figs

  8. Patent Network Analysis and Quadratic Assignment Procedures to Identify the Convergence of Robot Technologies.

    Directory of Open Access Journals (Sweden)

    Woo Jin Lee

    Full Text Available Because of the remarkable developments in robotics in recent years, technological convergence has been active in this area. We focused on finding patterns of convergence within robot technology using network analysis of patents in both the USPTO and KIPO. To identify the variables that affect convergence, we used quadratic assignment procedures (QAP. From our analysis, we observed the patent network ecology related to convergence and found technologies that have great potential to converge with other robotics technologies. The results of our study are expected to contribute to setting up convergence based R&D policies for robotics, which can lead new innovation.

  9. On the Ideal Convergence of Double Sequences in Locally Solid Riesz Spaces

    Directory of Open Access Journals (Sweden)

    A. Alotaibi

    2014-01-01

    Full Text Available The aim of this paper is to define the notions of ideal convergence, I-bounded for double sequences in setting of locally solid Riesz spaces and study some results related to these notions. We also define the notion of I*-convergence for double sequences in locally solid Riesz spaces and establish its relationship with ideal convergence.

  10. Testing Convergence Versus History: Convergence Dominates Phenotypic Evolution for over 150 Million Years in Frogs.

    Science.gov (United States)

    Moen, Daniel S; Morlon, Hélène; Wiens, John J

    2016-01-01

    Striking evolutionary convergence can lead to similar sets of species in different locations, such as in cichlid fishes and Anolis lizards, and suggests that evolution can be repeatable and predictable across clades. Yet, most examples of convergence involve relatively small temporal and/or spatial scales. Some authors have speculated that at larger scales (e.g., across continents), differing evolutionary histories will prevent convergence. However, few studies have compared the contrasting roles of convergence and history, and none have done so at large scales. Here we develop a two-part approach to test the scale over which convergence can occur, comparing the relative importance of convergence and history in macroevolution using phylogenetic models of adaptive evolution. We apply this approach to data from morphology, ecology, and phylogeny from 167 species of anuran amphibians (frogs) from 10 local sites across the world, spanning ~160 myr of evolution. Mapping ecology on the phylogeny revealed that similar microhabitat specialists (e.g., aquatic, arboreal) have evolved repeatedly across clades and regions, producing many evolutionary replicates for testing for morphological convergence. By comparing morphological optima for clades and microhabitat types (our first test), we find that convergence associated with microhabitat use dominates frog morphological evolution, producing recurrent ecomorphs that together encompass all sampled species in each community in each region. However, our second test, which examines whether and how much species differ from their inferred optima, shows that convergence is incomplete: that is, phenotypes of most species are still somewhat distant from the estimated optimum for each microhabitat, seemingly because of insufficient time for more complete adaptation (an effect of history). Yet, these effects of history are related to past ecologies, and not clade membership. Overall, our study elucidates the dominant drivers of

  11. Giant lobelias exemplify convergent evolution

    Directory of Open Access Journals (Sweden)

    Givnish Thomas J

    2010-01-01

    Full Text Available Abstract Giant lobeliads on tropical mountains in East Africa and Hawaii have highly unusual, giant-rosette growth forms that appear to be convergent on each other and on those of several independently evolved groups of Asteraceae and other families. A recent phylogenetic analysis by Antonelli, based on sequencing the widest selection of lobeliads to date, raises doubts about this paradigmatic example of convergent evolution. Here I address the kinds of evidence needed to test for convergent evolution and argue that the analysis by Antonelli fails on four points. Antonelli's analysis makes several important contributions to our understanding of lobeliad evolution and geographic spread, but his claim regarding convergence appears to be invalid. Giant lobeliads in Hawaii and Africa represent paradigmatic examples of convergent evolution.

  12. Gas/electricity convergence: role of marketers

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, K.G. [Powerex Corp., Inc., Youngwood, PA (United States)

    1997-04-01

    The role of marketers in the convergence of the gas and electricity industry was presented. Topics of discussion included types of convergence, such as wholesale price convergence, BTU convergence, energy information systems service convergence, and corporate convergence. Also discussed was a review of technical, economic, political and regulatory barriers to convergence. Implications for customers, regulators and vertically integrated utilities and trade associations were also assessed.

  13. CONVERGENCE OF TECHNOLOGIES

    Directory of Open Access Journals (Sweden)

    R. Siriram

    2012-01-01

    Full Text Available

    ENGLISH ABSTRACT: Technology is a catalyst for competitive advantage. However, it is how technology is used that leads to a firm’s improved performance. In this article, an investigative framework is constructed to understand better what strategically drives new technology adoption. The strategic drivers include technology and business strategy alignment, better technology planning and selection of new technologies, the effects on a firm’s culture and climate, links to a firm’s organisational and environmental evolution, and benefits through convergence and collaboration. Using an investigative framework, it is shown how the strategic drivers link to improve a firm’s performance, producing competitive advantage. The investigative framework is tested using structural equation modelling. Various hypotheses are formed, and recommendations for further research are made.

    AFRIKAANSE OPSOMMING: Tegnologie is ‘n katalisator vir mededingende voordeel. Dit is egter hoe tegnologie aangewend word wat aanleiding gee tot ‘n onderneming se verbeterde prestasie. In hierdie artikel word ‘n ondersoekende raamwerk gekonstrueer om insig te kry in dit wat die aanvaarding van nuwe tegnologie strategies dryf. Die strategiese dryfvere sluit in die belyning van tegnologie en ondernemingstrategie, beter tegnologiebeplanning en seleksie van nuwe tegnologieë, die effek op ‘n onderneming se kultuur en klimaat, koppeling na ‘n onderneming se organisatoriese en omgewingsevolusie, en voordele verkry deur konvergensie en samewerking. Deur ‘n ondersoekende raamwerk te gebruik, word daar getoon dat die strategiese dryfvere koppel om ‘n onderneming se prestasie te verbeter en sodoende ‘n mededingende voordeel te skep. Die raamwerk word getoets en hipoteses geformuleer waarna aanbevelings oor verdere navorsing aan die hand gedoen word.

  14. No genome-wide protein sequence convergence for echolocation.

    Science.gov (United States)

    Zou, Zhengting; Zhang, Jianzhi

    2015-05-01

    Toothed whales and two groups of bats independently acquired echolocation, the ability to locate and identify objects by reflected sound. Echolocation requires physiologically complex and coordinated vocal, auditory, and neural functions, but the molecular basis of the capacity for echolocation is not well understood. A recent study suggested that convergent amino acid substitutions widespread in the proteins of echolocators underlay the convergent origins of mammalian echolocation. Here, we show that genomic signatures of molecular convergence between echolocating lineages are generally no stronger than those between echolocating and comparable nonecholocating lineages. The same is true for the group of 29 hearing-related proteins claimed to be enriched with molecular convergence. Reexamining the previous selection test reveals several flaws and invalidates the asserted evidence for adaptive convergence. Together, these findings indicate that the reported genomic signatures of convergence largely reflect the background level of sequence convergence unrelated to the origins of echolocation. © The Author 2015. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  15. Effects of radiation-counselling convergence education on radiation awareness

    International Nuclear Information System (INIS)

    Seoung, Youl Hun

    2017-01-01

    The purpose of study was to analysis on the effects of radiation-counselling convergence education on radiation awareness. The survey objects were students of radiation-counselling convergence education from 12th May to 22th June in 2016. The questionnaires were education satisfactions and radiation awareness (risk, benefit, control) by Likert-type 5 scales. The analysis results revealed that education satisfactions of men students showed a significant higher female students and correlation coefficient of education satisfactions were the best high in the benefit and control of radiation. Finally radiation-counselling convergence education had a significant effect on radiation benefit. This convergence education influenced positive recognition on radiation benefit and it was indicated that radiation-counselors could treat clients on the basis of radiation benefit

  16. Effects of radiation-counselling convergence education on radiation awareness

    Energy Technology Data Exchange (ETDEWEB)

    Seoung, Youl Hun [Dept. of Radiological Science, College of Health Science, Cheongju University, Cheongju (Korea, Republic of)

    2017-06-15

    The purpose of study was to analysis on the effects of radiation-counselling convergence education on radiation awareness. The survey objects were students of radiation-counselling convergence education from 12th May to 22th June in 2016. The questionnaires were education satisfactions and radiation awareness (risk, benefit, control) by Likert-type 5 scales. The analysis results revealed that education satisfactions of men students showed a significant higher female students and correlation coefficient of education satisfactions were the best high in the benefit and control of radiation. Finally radiation-counselling convergence education had a significant effect on radiation benefit. This convergence education influenced positive recognition on radiation benefit and it was indicated that radiation-counselors could treat clients on the basis of radiation benefit.

  17. Convergence Analysis of a Class of Computational Intelligence Approaches

    Directory of Open Access Journals (Sweden)

    Junfeng Chen

    2013-01-01

    Full Text Available Computational intelligence approaches is a relatively new interdisciplinary field of research with many promising application areas. Although the computational intelligence approaches have gained huge popularity, it is difficult to analyze the convergence. In this paper, a computational model is built up for a class of computational intelligence approaches represented by the canonical forms of generic algorithms, ant colony optimization, and particle swarm optimization in order to describe the common features of these algorithms. And then, two quantification indices, that is, the variation rate and the progress rate, are defined, respectively, to indicate the variety and the optimality of the solution sets generated in the search process of the model. Moreover, we give four types of probabilistic convergence for the solution set updating sequences, and their relations are discussed. Finally, the sufficient conditions are derived for the almost sure weak convergence and the almost sure strong convergence of the model by introducing the martingale theory into the Markov chain analysis.

  18. Technologies for convergence in the metro network

    Science.gov (United States)

    Frankel, Michael Y.

    2005-02-01

    Traditional metro network architectures comprise multiple layers of networking equipment supporting a wide array of services and packet-oriented applications. Among others, these include WDM, SDH, ATM, Ethernet and IP, each requiring its own network elements and associated management solutions to perform its own independent networking functions. While these work well individually, the combined network is cumbersome and inefficient. Recent advancements in network technologies are now changing the way metro networks are designed. Multi-functional consolidation through technology integration and the standardization of protocol inter-networking methods are leading to a converged network solution in support of a diverse set of packet-aware service offerings. This presentation will explore new technologies that are enabling convergence in the metro network, both across layers and across services.

  19. Convergence, Shocks and Poverty

    NARCIS (Netherlands)

    Elbers, Chris; Gunning, Jan Willem; Kinsey, Bill

    2002-01-01

    Using a unique panel data set for rural households in Zimbabwe we estimate amicroeconomic model of growth under uncertainty, a stochastic version of the Ramsey modelwith livestock as the single asset. We use the estimation results in simulation experiments(over a 20-year period) to quantify the

  20. Isotropy analyses of the Planck convergence map

    Science.gov (United States)

    Marques, G. A.; Novaes, C. P.; Bernui, A.; Ferreira, I. S.

    2018-01-01

    The presence of matter in the path of relic photons causes distortions in the angular pattern of the cosmic microwave background (CMB) temperature fluctuations, modifying their properties in a slight but measurable way. Recently, the Planck Collaboration released the estimated convergence map, an integrated measure of the large-scale matter distribution that produced the weak gravitational lensing (WL) phenomenon observed in Planck CMB data. We perform exhaustive analyses of this convergence map calculating the variance in small and large regions of the sky, but excluding the area masked due to Galactic contaminations, and compare them with the features expected in the set of simulated convergence maps, also released by the Planck Collaboration. Our goal is to search for sky directions or regions where the WL imprints anomalous signatures to the variance estimator revealed through a χ2 analyses at a statistically significant level. In the local analysis of the Planck convergence map, we identified eight patches of the sky in disagreement, in more than 2σ, with what is observed in the average of the simulations. In contrast, in the large regions analysis we found no statistically significant discrepancies, but, interestingly, the regions with the highest χ2 values are surrounding the ecliptic poles. Thus, our results show a good agreement with the features expected by the Λ cold dark matter concordance model, as given by the simulations. Yet, the outliers regions found here could suggest that the data still contain residual contamination, like noise, due to over- or underestimation of systematic effects in the simulation data set.

  1. On cylindrically converging shock waves shaped by obstacles

    Energy Technology Data Exchange (ETDEWEB)

    Eliasson, V; Henshaw, W D; Appelo, D

    2007-07-16

    Motivated by recent experiments, numerical simulations were performed of cylindrically converging shock waves. The converging shocks impinged upon a set of zero to sixteen regularly space obstacles. For more than two obstacles the resulting diffracted shock fronts formed polygonal shaped patterns near the point of focus. The maximum pressure and temperature as a function of number of obstacles were studied. The self-similar behavior of cylindrical, triangular and square-shaped shocks were also investigated.

  2. A closer look at the tritanopic convergence point

    NARCIS (Netherlands)

    Walraven, P.L.

    1974-01-01

    On the basis of new experimental data of tritanopic vision the convergence centre for tritanopia has been redetermined, and has turned out to bex' = 0.1747,y' = 0.0060 in the Judd 1951-chromaticity diagram. A consequence of this determination is that the blue system is more sensitive than was

  3. Spaces of ideal convergent sequences.

    Science.gov (United States)

    Mursaleen, M; Sharma, Sunil K

    2014-01-01

    In the present paper, we introduce some sequence spaces using ideal convergence and Musielak-Orlicz function ℳ = (M(k)). We also examine some topological properties of the resulting sequence spaces.

  4. On convergence completeness in symmetric spaces | Moshokoa ...

    African Journals Online (AJOL)

    convergence complete symmetric space. As applications of convergence completeness, we present some fixed point results for self-maps defined on a symmetric space. Keywords: completeness; convergence completeness; fixed points; metric ...

  5. Efficient computation of smoothing splines via adaptive basis sampling

    KAUST Repository

    Ma, Ping

    2015-06-24

    © 2015 Biometrika Trust. Smoothing splines provide flexible nonparametric regression estimators. However, the high computational cost of smoothing splines for large datasets has hindered their wide application. In this article, we develop a new method, named adaptive basis sampling, for efficient computation of smoothing splines in super-large samples. Except for the univariate case where the Reinsch algorithm is applicable, a smoothing spline for a regression problem with sample size n can be expressed as a linear combination of n basis functions and its computational complexity is generally O(n3). We achieve a more scalable computation in the multivariate case by evaluating the smoothing spline using a smaller set of basis functions, obtained by an adaptive sampling scheme that uses values of the response variable. Our asymptotic analysis shows that smoothing splines computed via adaptive basis sampling converge to the true function at the same rate as full basis smoothing splines. Using simulation studies and a large-scale deep earth core-mantle boundary imaging study, we show that the proposed method outperforms a sampling method that does not use the values of response variables.

  6. Evaluating β-convergence of the Socio-Economic Development of Ukraine’s Regions

    Directory of Open Access Journals (Sweden)

    Kyzym Mykola O.

    2016-08-01

    Full Text Available The article is devoted to evaluating β-convergence of the socio-economic development of Ukraine’s regions. The essence and theoretical basis of evaluation of σ- and β-convergence is studied. The neoclassical theory of growth of R. Solow that serves as a basis for models of β-convergence is considered. The essence and features of evaluation of the absolute (unconditional and conditional β-convergence is examined. The existing empirical researches of the economic development of countries and their regions with the use of convergence models are analyzed and it is found that: the theory of convergent-divergent development of countries and their regions is sufficiently developed; there are certain studies aimed at evaluation and analysis of the convergence of regional development in Ukraine, but there is no comprehensive study that comprises the building of all the above types of β-convergence models for the period covering the years before and after the crisis of 2008–2009. A scheme of the investigation of the convergence process in regions of Ukraine is proposed, and on this basis the evaluation of β-convergence for Ukraine’s regions is conducted with the use of four types of models: the Barro and Sala-i-Martin model, the Baumol model, the Solow-Swan model, the Cuadrado-Roura model. On the basis of the study it has been found that for the peripheral regions the presence of convergence of their social and economic development is determined by the share of services in the gross regional product to a greater extent and availability of mineral resources to a less extent, but the given result is obtained only with the use of the Barro Sala-i-Martin model, for the other models the condition of β-convergence is not met.

  7. Convergence palsy secondary to amoxicillin.

    Science.gov (United States)

    Pérez-Roca, F; Alfaro Juárez, A; Sánchez Merino, C; Navarro Mingorance, A

    2016-12-01

    We present the case of an 11-year-old boy with acute diplopia in near vision secondary to transient convergence palsy, possibly in relation to amoxicillin. Convergence palsy is an uncommon eye disorder. The causes are reviewed, and amoxicilin is identified as presumptive etiologic agent. This is the first case reported. Copyright © 2016 Sociedad Española de Oftalmología. Publicado por Elsevier España, S.L.U. All rights reserved.

  8. Cultura da Convergência

    Directory of Open Access Journals (Sweden)

    Rogério Christofoletti

    2008-12-01

    Full Text Available Três idéias já seriam suficientes para que a leitura de “Culturada Convergência”, de Henry Jenkins, interessasse a jornalistas epesquisadores da área: a convergência midiática como um processo cultural; o fortalecimento de uma economia afetiva que orienta consumidores de bens simbólicos e criadores midiáticos; a expansão de formas narrativas transmidiáticas.

  9. Globalization and Contemporary Fertility Convergence.

    Science.gov (United States)

    Hendi, Arun S

    2017-09-01

    The rise of the global network of nation-states has precipitated social transformations throughout the world. This article examines the role of political and economic globalization in driving fertility convergence across countries between 1965 and 2009. While past research has typically conceptualized fertility change as a country-level process, this study instead employs a theoretical and methodological framework that examines differences in fertility between pairs of countries over time. Convergence in fertility between pairs of countries is hypothesized to result from increased cross-country connectedness and cross-national transmission of fertility-related schemas. I investigate the impact of various cross-country ties, including ties through bilateral trade, intergovernmental organizations, and regional trade blocs, on fertility convergence. I find that globalization acts as a form of social interaction to produce fertility convergence. There is significant heterogeneity in the effects of different cross-country ties. In particular, trade with rich model countries, joint participation in the UN and UNESCO, and joining a free trade agreement all contribute to fertility convergence between countries. Whereas the prevailing focus in fertility research has been on factors producing fertility declines, this analysis highlights specific mechanisms-trade and connectedness through organizations-leading to greater similarity in fertility across countries. Globalization is a process that propels the spread of culturally laden goods and schemas impinging on fertility, which in turn produces fertility convergence.

  10. Electricity and gas : market and price convergence : fundamentals of restructuring and convergence

    International Nuclear Information System (INIS)

    Heintz, H.; Spragins, R.

    2000-01-01

    One of the results of the transition from regulation to competition in the Canadian and American natural gas and electricity industries is convergence of the two industries. Convergence is occurring in the areas of corporate structuring activities (mergers and acquisitions), natural gas and electricity prices, products and services, and on a geographic basis. This study examines the restructuring and convergence from the perspective of industry stakeholders, consumers, competitors and regulators. The trend to deregulate to establish competitive markets has been driven by the assumption that lower prices and more choices will result. Deregulation has been made easier by technological developments and innovations in the area of conventional generation, distributed generation, information management and analysis, as well as mass communication channels such as the Internet. These changes have made it possible to measure and monitor energy use in real-time. Technological changes will continue to influence the energy industry. The use of different restructuring rules and regulations in jurisdictions that are implementing change may be one of the primary factors that could limit the extent of convergence. Successful competition by energy service providers in converged retail energy markets will depend on several factors, the first of which is the ability to control the customer interface through retail cycle services such as metering and billing. The second is the successful branding of corporate identities, products and services. These will ensure customer loyalty and facilitate the marketing of new products. Another factor would be the effective management of information regarding natural gas and electricity consumption patterns and the establishment of low cost operations through the use of conventional generation technologies. The final factor for successful competition is the effective use of low cost communication technologies such as the Internet. The transition

  11. The Future of Convergence

    OpenAIRE

    Rodrik, Dani

    2011-01-01

    Novelists have a better track record than economists at foretelling the future. Consider then Gary Shteyngart’s timely comic novel “Super Sad True Love Story†(Random House, 2010), which provides a rather graphic vision of what lies in store for the world economy. The novel takes place in the near future and is set against the backdrop of a United States that lies in economic and political ruin. The country’s bankrupt economy is ruled with a firm hand by the IMF from its new Parthenon-shap...

  12. Financial Convergence Analysis: Implication for Insurance and Pension Markets

    Directory of Open Access Journals (Sweden)

    Natalia P. Kuznetsova

    2016-06-01

    Full Text Available The proposed paper is one of a set of articles dedicated to the new phenomenon in the global and national financial markets – financial convergence – and is focused on theoretical issues. The hypothesis of the article is to argue whether the financial convergence determines the directions of financial market (namely, insurance and pension sectors development. Adequately the goal of this paper is to analyze the existence of convergence processes in the insurance and pension markets. Methods of systematic and logical analysis are used. In the first part authors give brief history of the convergence phenomenon research. Then the paper analyses influence of financial convergence on insurance and pension markets, manifested in the following effects: mix of financial institutions functions; distribution channels advantages, increase of insurance and pension funds companies’ competitiveness; governance models convergence. The major results of the study are: demographic shifts in different developed and emerging markets countries caused the need to reform the social security systems and public pension schemes and refocus them to the market-based financial convergence model; pension funds, acting as institutional investors, are the leading players in the contemporary global financial market; competition at the financial market causes the expansion of a number of services offered by various organizations: banks, insurance companies, pension funds and so on, which offer a wide range of services not directly related to their core businesses; the mixing of financial institutions functions from the insurance, pension and banking sectors, increased competition for customers at the national and global financial market.

  13. Convergence to God?

    Science.gov (United States)

    Hoyle, F.; Wickramasinghe, N. C.

    Astronomical evidence for the omnipresence of microbial life in the galaxy, and mechanisms by which such microbes survive, become amplified and spread, led us naturally to explore the further question: How did the life come into existence in the first place? Attempts to grapple with this problem led us to dismiss the conventional theory of an origin in the primordial oceans as being implausible, and seek ever-widening cosmic horizons for accomplishing the improbable transition from chemistry to biochemistry. Even by extending the setting to encompass the entire universe a superastronomical improbability gap needs to be filled. The role of a "cosmic intelligence" that is somehow involved cannot be excluded on purely logical grounds.

  14. Trophic convergence drives morphological convergence in marine tetrapods.

    Science.gov (United States)

    Kelley, Neil P; Motani, Ryosuke

    2015-01-01

    Marine tetrapod clades (e.g. seals, whales) independently adapted to marine life through the Mesozoic and Caenozoic, and provide iconic examples of convergent evolution. Apparent morphological convergence is often explained as the result of adaptation to similar ecological niches. However, quantitative tests of this hypothesis are uncommon. We use dietary data to classify the feeding ecology of extant marine tetrapods and identify patterns in skull and tooth morphology that discriminate trophic groups across clades. Mapping these patterns onto phylogeny reveals coordinated evolutionary shifts in diet and morphology in different marine tetrapod lineages. Similarities in morphology between species with similar diets-even across large phylogenetic distances-are consistent with previous hypotheses that shared functional constraints drive convergent evolution in marine tetrapods.

  15. Characterization of convergence in fuzzy topological spaces

    Directory of Open Access Journals (Sweden)

    E. Lowen

    1985-01-01

    Full Text Available In a fuzzy topology on a set X, the limit of a prefilter (i.e. a filter in the lattice [0,1]X is calculated from the fuzzy closure. In this way convergence is derived from a fuzzy topology. In our paper we start with any rule “lim” which to any prefilter on X assigns, a function lim∈[0,1]X. We give necessary and sufficient conditions for the function →lim in order that it can be derived from a fuzzy topology.

  16. Learning by Investing, Embodiment, and Speed of Convergence

    DEFF Research Database (Denmark)

    Groth, Christian; Wendner, Ronald

    This paper sets up a dynamic general equilibrium model to study how the composition of technical progress affects the asymptotic speed of convergence. The following questions are addressed: Will endogenizing a fraction of the productivity increases as coming from learning by investing help...... to generate a low asymptotic speed of convergence in accordance with the empirical evidence? Does it matter whether learning originates in gross or net investment? The answers to both questions turn out to be: yes, a lot. The third question addressed is: Does the speed of convergence significantly depend...... on the degree to which learning by investing takes the embodied form rather than the disembodied form? The answer turns out to be: no. These results point to a speed of convergence on the small side of 2% per year and possibly tending to a lower level in the future due to the rising importance of investment...

  17. Digital Convergence and Content Regulation

    Directory of Open Access Journals (Sweden)

    Michael John Starks

    2014-12-01

    Full Text Available Broadcasting, Press and Internet journalism systems of distribution are converging: the same infrastructure can deliver all three historically separate services. Reception devices mirror this: the Connected TV, the tablet and the smart phone overlap in their functionality. Service overlaps are evident too, with broadcasters providing online and on-demand services and newspapers developing electronic versions. Does this mean that media regulation policies must converge too?My argument is that they should, though only where historically different communications are now fulfilling a similar function, e.g. broadcaster online services and electronic versions of newspapers. Convergence requires a degree of harmonisation and, to this end, I advocate a review of UK broadcasting's 'due impartiality' requirement and of the UK's application of the public service concept. I also argue for independent self-regulation (rather than state-based regulation of non-public-service broadcasting journalism.

  18. Lattice-valued convergence ring and its uniform convergence structure

    African Journals Online (AJOL)

    Considering L a frame, we introduce the notion of stratified L-neighborhood topological ring, produce some characterization theorems including its Luniformizability. With the help of the notions of stratified convergence structures attributed to Gunther J¨ager [10], we introduce and study various subcategories of stratified ...

  19. Cultura da Convergência

    Directory of Open Access Journals (Sweden)

    Rogério Christofoletti

    2008-12-01

    Full Text Available Três idéias já seriam suficientes para que a leitura de “Cultura da Convergência”, de Henry Jenkins, interessasse a jornalistas e pesquisadores da área: a convergência midiática como um processo cultural; o fortalecimento de uma economia afetiva que orienta consumidores de bens simbólicos e criadores midiáticos; a expansão de formas narrativas transmidiáticas.

  20. Biomedical engineering frontier research and converging technologies

    CERN Document Server

    Jun, Ho-Wook; Shin, Jennifer; Lee, SangHoon

    2016-01-01

    This book provides readers with an integrative overview of the latest research and developments in the broad field of biomedical engineering. Each of the chapters offers a timely review written by leading biomedical engineers and aims at showing how the convergence of scientific and engineering fields with medicine has created a new basis for practically solving problems concerning human health, wellbeing and disease. While some of the latest frontiers of biomedicine, such as neuroscience and regenerative medicine, are becoming increasingly dependent on new ideas and tools from other disciplines, the paradigm shift caused by technological innovations in the fields of information science, nanotechnology, and robotics is opening new opportunities in healthcare, besides dramatically changing the ways we actually practice science. At the same time, a new generation of engineers, fluent in many different scientific “languages,” is creating entirely new fields of research that approach the “old” questions f...

  1. Exploring the Regional Distribution of Tourism and the Extent to Which There Is Convergence

    DEFF Research Database (Denmark)

    Mérida, Adrián L.; Carmona, Mónica; Congregado, Emilio

    2016-01-01

    In this paper we test the hypothesis of convergence in a set of twelve of the main tourism source markets of Spain over a time period that ranges from January 2000 to September 2015. We analyse the potential convergence by following an econometric strategy consisting of three different methodolog......In this paper we test the hypothesis of convergence in a set of twelve of the main tourism source markets of Spain over a time period that ranges from January 2000 to September 2015. We analyse the potential convergence by following an econometric strategy consisting of three different...

  2. Industrial Evolution Through Complementary Convergence

    DEFF Research Database (Denmark)

    Frøslev Christensen, Jens

    2011-01-01

    The article addresses the dynamics through which product markets become derailed from early product life cycle (PLC)-tracks and engaged in complementary convergence with other product markets or industries. We compare and contrast the theories that can explain, respectively, the PLC...

  3. Convergence and migration among provinces.

    Science.gov (United States)

    Helliwell, J F

    1996-04-01

    "Have regional disparities in Canada changed over the past thirty years? This paper assesses the robustness of earlier findings of convergence in the levels and growth rates of provincial per capita GDP, and then estimates the extent to which interprovincial and international migration is being influenced by regional differences in incomes and employment." excerpt

  4. Digital Convergence and Content Regulation

    NARCIS (Netherlands)

    Starks, Michael John

    2014-01-01

    abstractBroadcasting, Press and Internet journalism systems of distribution are converging: the same infrastructure can deliver all three historically separate services. Reception devices mirror this: the Connected TV, the tablet and the smart phone overlap in their functionality. Service overlaps

  5. Financial Development and Convergence Clubs

    NARCIS (Netherlands)

    N. Basturk (Nalan); R. Paap (Richard); D.J.C. van Dijk (Dick)

    2010-01-01

    textabstractThis paper studies the economic development process, measured by Gross Domestic Product (GDP), for a large panel of countries. We propose a methodology that identifies groups of countries (convergence clubs) that show similar GDP structures, while allowing for changes in club

  6. Smart, Social and Converged TV

    NARCIS (Netherlands)

    O.M. Bonastre; M.J. Montpetit; P.S. Cesar Garcia (Pablo Santiago); Z. Liu; J. Crowcroft; M. Matijasevic

    2012-01-01

    htmlabstractIn this special issue,weintend to present recent advances in the growing research field of television (TV). While a few years ago the death of TV had been announced, the convergence of fixed and mobile networks and the ever-growing means of watching, sharing, and commenting TV content

  7. Convergence of a Catalan Series

    Science.gov (United States)

    Koshy, Thomas; Gao, Zhenguang

    2012-01-01

    This article studies the convergence of the infinite series of the reciprocals of the Catalan numbers. We extract the sum of the series as well as some related ones, illustrating the power of the calculus in the study of the Catalan numbers.

  8. International Accounting Convergence in the Field of Fair Value Measurement

    Directory of Open Access Journals (Sweden)

    Diana Cozma Ighian

    2015-09-01

    Full Text Available The investors’ desire for high-quality, internationally comparable financial information that is useful for decision-making in increasingly global capital markets imposed an international convergence, the ultimate goal of which is a single set of international accounting standards that companies worldwide would use for both domestic and cross-border financial reporting. The guidance, set out in IFRS 13 Fair Value Measurement and the update to Topic 820 (formerly referred to as SFAS 157, completes a major project of the boards’ joint work to improve IFRSs and US GAAP and to bring about their convergence. This article describes the controversial history of fair value measurement and the main novelties in the field of fair value measurement, arising from the international convergence process.

  9. The IASB and FASB Convergence Process: Current Developments

    Directory of Open Access Journals (Sweden)

    Saher Aqel

    2012-04-01

    Full Text Available The importance of harmonization of accounting atandards is now widely accepted all over the world. The increased international movement of investments has strongly forces the harmonization of the various national accounting standards in a uniform financial reporting system accepted worldwide. Recently the Securities and Exchange Commission has agreed to remove the requirement international firms reporting under International Financial Reporting Standards (IFRS and listed in the U.S to provide reconciliation to U.S. Generally Accepted Accounting Principles (GAAP. This recent move of the Securities and Exchange Commission indicate that U.S. financial reporting is likely to converge with IFRS in the near future. The International Accounting Standards Board (IASB and the Financial Accounting Standards Board (FASB are currently working together so as to converge their existing accounting standards into a common set of international accounting standards. The objective of this paper is to discuss the FASB and IASB convergence process by addressing current developments regarding significant topics that were deemed critical to this convergence. The convergence of GAAP and IFRS seems inevitable. Mixed opinions have been voiced about this convergence process. Many have begun to consider obstacles that is possible to lay ahead as well as the possible costs and benefits of such a move to the IFRS .

  10. Convergences

    International Nuclear Information System (INIS)

    Glashow, S.L.

    1976-01-01

    These are scattered remarks concerning what is happening to (not in) elementary particle physics. New developments are unfolding with unprecedented speed, so that one does not even attempt to give a comprehensive review at this time. Mostly charm is discussed, both its phenomenology and its impact on belief in quarks, chromodynamics, and unified theories. Beneath the newsworthy experimental discoveries of the last two years lies a quieter and more profound theoretical development: the emergence of a theory of particle physics

  11. Quantifying convergence in the sciences

    Directory of Open Access Journals (Sweden)

    Sara Lumbreras

    2016-02-01

    Full Text Available Traditional epistemological models classify knowledge into separate disciplines with different objects of study and specific techniques, with some frameworks even proposing hierarchies (such as Comte’s. According to thinkers such as John Holland or Teilhard de Chardin, the advancement of science involves the convergence of disciplines. This proposed convergence can be studied in a number of ways, such as how works impact research outside a specific area (citation networks or how authors collaborate with other researchers in different fields (collaboration networks. While these studies are delivering significant new insights, they cannot easily show the convergence of different topics within a body of knowledge. This paper attempts to address this question in a quantitative manner, searching for evidence that supports the idea of convergence in the content of the sciences themselves (that is, whether the sciences are dealing with increasingly the same topics. We use Latent Dirichlet Analysis (LDA, a technique that is able to analyze texts and estimate the relative contributions of the topics that were used to generate them. We apply this tool to the corpus of the Santa Fe Institute (SFI working papers, which spans research on Complexity Science from 1989 to 2015. We then analyze the relatedness of the different research areas, the rise and demise of these sub-disciplines over time and, more broadly, the convergence of the research body as a whole. Combining the topic structure obtained from the collected publication history of the SFI community with techniques to infer hierarchy and clustering, we reconstruct a picture of a dynamic community which experiences trends, periodically recurring topics, and shifts in the closeness of scholarship over time. We find that there is support for convergence, and that the application of quantitative methods such as LDA to the study of knowledge can provide valuable insights that can help

  12. Converged G W quasiparticle energies for transition metal oxide perovskites

    Science.gov (United States)

    Ergönenc, Zeynep; Kim, Bongjae; Liu, Peitao; Kresse, Georg; Franchini, Cesare

    2018-02-01

    The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics, the most widely used approach to determine QP energies is the G W approximation. Although the G W method has been widely applied to many typical semiconductors and insulators, its application to more complex compounds such as transition metal oxide perovskites has been comparatively rare, and its proper use is not well established from a technical point of view. In this work, we have applied the single-shot G0W0 method to a representative set of transition metal oxide perovskites including 3 d (SrTiO3, LaScO3, SrMnO3, LaTiO3, LaVO3, LaCrO3, LaMnO3, and LaFeO3), 4 d (SrZrO3, SrTcO3, and Ca2RuO4 ), and 5 d (SrHfO3, KTaO3, and NaOsO3) compounds with different electronic configurations, magnetic orderings, structural characteristics, and band gaps ranging from 0.1 to 6.1 eV. We discuss the proper procedure to obtain well-converged QP energies and accurate band gaps within single-shot G0W0 by comparing the conventional approach based on an incremental variation of a specific set of parameters (number of bands, energy cutoff for the plane-wave expansion and number of k points) and the basis-set extrapolation scheme [J. Klimeš et al., Phys. Rev. B 90, 075125 (2014), 10.1103/PhysRevB.90.075125]. Although the conventional scheme is not supported by a formal proof of convergence, for most cases it delivers QP energies in reasonably good agreement with those obtained by the basis-set correction procedure and it is by construction more useful for calculating band structures. In addition, we have inspected the difference between the adoption of norm-conserving and ultrasoft potentials in G W calculations and found that the norm violation for the d shell can lead to less accurate results in particular for charge-transfer systems and late transition metals. A minimal statistical analysis indicates that the correlation of the G W data

  13. Convergence of nonlinear finite volume schemes for heterogeneous anisotropic diffusion on general meshes

    Science.gov (United States)

    Schneider, Martin; Agélas, Léo; Enchéry, Guillaume; Flemisch, Bernd

    2017-12-01

    In the present work, we deal with the convergence of cell-centered nonlinear finite volume schemes for anisotropic and heterogeneous diffusion operators. A general framework for the convergence study of finite volume methods is provided and used to establish the convergence of the new methods. Thorough assessment on a set of anisotropic heterogeneous problems as well as a comparison with linear finite volume schemes is provided.

  14. Health expenses and economic growth: convergence dynamics across the Indian States.

    Science.gov (United States)

    Apergis, Nicholas; Padhi, Puja

    2013-12-01

    In this paper we explore convergence of real per capita output and health expenses across the Indian States. The new panel convergence methodology, developed by Phillips and Sul (Econometrica 75:1771-1855, 2007), is employed. The empirical findings suggest that these States form distinct convergent clubs, exhibiting considerable heterogeneity in the underlying growth and health expenses factors. These findings should help policy makers in designing appropriate growth-oriented and/or health sector programs and setting priorities in their implementation.

  15. On the convergence of cluster expansions for polymer gases

    NARCIS (Netherlands)

    Fernandez, R.; Bissacot, R.; Procacci, A.

    2010-01-01

    We compare the different convergence criteria available for cluster expansions of polymer gases subjected to hard-core exclusions, with emphasis on polymers defined as finite subsets of a countable set (e.g. contour expansions and more generally high- and lowtemperature expansions). In order of

  16. Proliferating Connections and Communicating Convergence

    Directory of Open Access Journals (Sweden)

    Aylish Wood

    2008-01-01

    Full Text Available In this paper I use the work of Niklas Luhmann to explore what pressure the concept of convergence exerts over how we communicate about the changing expressive practices of digital games following the emergence of digital technologies. My claim will be that in its current form, convergence privileges either the human users of technological platforms, or the combination of aesthetic conventions from different media what connects is either the user or the aesthetic code. While neither of these two positions would be likely to deny a reliance on the interplay between humans and technologies, such an interplay is taken for granted rather than explored. By using Luhmann’s version of systems theory, I argue that we can more effectively grasp the interplay of human and technological participants by understanding their combined roles in changing expressive practices.

  17. Technological Convergence from the Nanoscale

    Science.gov (United States)

    Bainbridge, William

    A series of scientific conferences and book-length publications predict that nanoscience will have its greatest impact through the convergence of four fields where research progress and engineering applications are expected to be especially significant. These are the so-called NBIC fields of nanotechnology, biotechnology, information technology, and new technologies based on cognitive science. This chapter is a first sociological reconnaissance of the convergenist movement in science and technology, based on the unity of nature at the nanoscale.

  18. Analytic practice: convergences and divergences.

    Science.gov (United States)

    Laks Eizirik, Cláudio

    2010-04-01

    The author discusses current convergences and divergences concerning analytic practice. After presenting a clinical vignette that can be understood differently according to different theoretical approaches, he discusses Wallerstein's proposal of a common ground in psychoanalysis and suggests that the present state of the art indicates that psychoanalysis is a pluralistic discipline, with different ways of training and practising it, and that the main challenge is to improve our ability to listen to and to learn from different approaches.

  19. Convergence of multiple ergodic averages

    OpenAIRE

    Host, Bernard

    2006-01-01

    These notes are based on a course for a general audience given at the Centro de Modeliamento Matem\\'atico of the University of Chile, in December 2004. We study the mean convergence of multiple ergodic averages, that is, averages of a product of functions taken at different times. We also describe the relations between this area of ergodic theory and some classical and some recent results in additive number theory.

  20. Converging-barrel plasma accelerator

    International Nuclear Information System (INIS)

    Paine, T.O.

    1971-01-01

    The invention comprises a device for generating and accelerating plasma to extremely high velocity, while focusing the plasma to a decreasing cross section for attaining a very dense high-velocity plasma burst capable of causing nuclear fusion reactions. A converging coaxial accelerator-electrode configuration is employed with ''high-pressure'' gas injection in controlled amounts to achieve acceleration by deflagration and focusing by the shaped electromagnetic fields. (U.S.)

  1. Convergence analysis in near-field imaging

    International Nuclear Information System (INIS)

    Bao, Gang; Li, Peijun

    2014-01-01

    This paper is devoted to the mathematical analysis of the direct and inverse modeling of the diffraction by a perfectly conducting grating surface in the near-field regime. It is motivated by our effort to analyze recent significant numerical results, in order to solve a class of inverse rough surface scattering problems in near-field imaging. In a model problem, the diffractive grating surface is assumed to be a small and smooth deformation of a plane surface. On the basis of the variational method, the direct problem is shown to have a unique weak solution. An analytical solution is introduced as a convergent power series in the deformation parameter by using the transformed field and Fourier series expansions. A local uniqueness result is proved for the inverse problem where only a single incident field is needed. On the basis of the analytic solution of the direct problem, an explicit reconstruction formula is presented for recovering the grating surface function with resolution beyond the Rayleigh criterion. Error estimates for the reconstructed grating surface are established with fully revealed dependence on such quantities as the surface deformation parameter, measurement distance, noise level of the scattering data, and regularity of the exact grating surface function. (paper)

  2. Surface meshing with curvature convergence

    KAUST Repository

    Li, Huibin

    2014-06-01

    Surface meshing plays a fundamental role in graphics and visualization. Many geometric processing tasks involve solving geometric PDEs on meshes. The numerical stability, convergence rates and approximation errors are largely determined by the mesh qualities. In practice, Delaunay refinement algorithms offer satisfactory solutions to high quality mesh generations. The theoretical proofs for volume based and surface based Delaunay refinement algorithms have been established, but those for conformal parameterization based ones remain wide open. This work focuses on the curvature measure convergence for the conformal parameterization based Delaunay refinement algorithms. Given a metric surface, the proposed approach triangulates its conformal uniformization domain by the planar Delaunay refinement algorithms, and produces a high quality mesh. We give explicit estimates for the Hausdorff distance, the normal deviation, and the differences in curvature measures between the surface and the mesh. In contrast to the conventional results based on volumetric Delaunay refinement, our stronger estimates are independent of the mesh structure and directly guarantee the convergence of curvature measures. Meanwhile, our result on Gaussian curvature measure is intrinsic to the Riemannian metric and independent of the embedding. In practice, our meshing algorithm is much easier to implement and much more efficient. The experimental results verified our theoretical results and demonstrated the efficiency of the meshing algorithm. © 2014 IEEE.

  3. Convergence of some leader election algorithms

    Directory of Open Access Journals (Sweden)

    Svante Janson

    2008-08-01

    Full Text Available We start with a set of n players. With some probability P(n,k, we kill n-k players; the other ones stay alive, and we repeat with them. What is the distribution of the number X n of phases (or rounds before getting only one player? We present a probabilistic analysis of this algorithm under some conditions on the probability distributions P(n,k, including stochastic monotonicity and the assumption that roughly a fixed proportion α of the players survive in each round. We prove a kind of convergence in distribution for X n - log 1/α n; as in many other similar problems there are oscillations and no true limit distribution, but suitable subsequences converge, and there is an absolutely continuous random variable Z such that d(X n, ⌈Z+ log 1/α n⌉→0, where d is either the total variation distance or the Wasserstein distance. Applications of the general result include the leader election algorithm where players are eliminated by independent coin tosses and a variation of the leader election algorithm proposed by W.R. Franklin 1982. We study the latter algorithm further, including numerical results.

  4. Constraining a hybrid volatility basis-set model for aging of wood-burning emissions using smog chamber experiments: a box-model study based on the VBS scheme of the CAMx model (v5.40)

    Science.gov (United States)

    Ciarelli, Giancarlo; El Haddad, Imad; Bruns, Emily; Aksoyoglu, Sebnem; Möhler, Ottmar; Baltensperger, Urs; Prévôt, André S. H.

    2017-06-01

    In this study, novel wood combustion aging experiments performed at different temperatures (263 and 288 K) in a ˜ 7 m3 smog chamber were modelled using a hybrid volatility basis set (VBS) box model, representing the emission partitioning and their oxidation against OH. We combine aerosol-chemistry box-model simulations with unprecedented measurements of non-traditional volatile organic compounds (NTVOCs) from a high-resolution proton transfer reaction mass spectrometer (PTR-MS) and with organic aerosol measurements from an aerosol mass spectrometer (AMS). Due to this, we are able to observationally constrain the amounts of different NTVOC aerosol precursors (in the model) relative to low volatility and semi-volatile primary organic material (OMsv), which is partitioned based on current published volatility distribution data. By comparing the NTVOC / OMsv ratios at different temperatures, we determine the enthalpies of vaporization of primary biomass-burning organic aerosols. Further, the developed model allows for evaluating the evolution of oxidation products of the semi-volatile and volatile precursors with aging. More than 30 000 box-model simulations were performed to retrieve the combination of parameters that best fit the observed organic aerosol mass and O : C ratios. The parameters investigated include the NTVOC reaction rates and yields as well as enthalpies of vaporization and the O : C of secondary organic aerosol surrogates. Our results suggest an average ratio of NTVOCs to the sum of non-volatile and semi-volatile organic compounds of ˜ 4.75. The mass yields of these compounds determined for a wide range of atmospherically relevant temperatures and organic aerosol (OA) concentrations were predicted to vary between 8 and 30 % after 5 h of continuous aging. Based on the reaction scheme used, reaction rates of the NTVOC mixture range from 3.0 × 10-11 to 4. 0 × 10-11 cm3 molec-1 s-1. The average enthalpy of vaporization of secondary organic aerosol

  5. Stable convergence and stable limit theorems

    CERN Document Server

    Häusler, Erich

    2015-01-01

    The authors present a concise but complete exposition of the mathematical theory of stable convergence and give various applications in different areas of probability theory and mathematical statistics to illustrate the usefulness of this concept. Stable convergence holds in many limit theorems of probability theory and statistics – such as the classical central limit theorem – which are usually formulated in terms of convergence in distribution. Originated by Alfred Rényi, the notion of stable convergence is stronger than the classical weak convergence of probability measures. A variety of methods is described which can be used to establish this stronger stable convergence in many limit theorems which were originally formulated only in terms of weak convergence. Naturally, these stronger limit theorems have new and stronger consequences which should not be missed by neglecting the notion of stable convergence. The presentation will be accessible to researchers and advanced students at the master's level...

  6. Virtual endoscopy of the upper urinary tract based on contrast material-enhanced MR urography data sets; Virtuelle Endoskopie des oberen Harntraktes auf der Basis kontrastangehobener MR-Urographie Datensaetze

    Energy Technology Data Exchange (ETDEWEB)

    Nolte-Ernsting, C.C.A.; Krombach, G.; Staatz, G.; Kilbinger, M.; Adam, G.B.; Guenther, R.W. [RWTH Aachen (Germany). Klinik fuer Radiologische Diagnostik

    1999-06-01

    Purpose: To investigate the feasibility of reconstructing a virtual endoscopy from MR imaging data sets of the upper urinary tract. Method: The data obtained from 28 contrast-enhanced MR urographic examinations (5 normal; 23 pathologic) were post-processed to reconstruct a virtual ureterorenoscopy (VURS) using a threshold image segmentation. The visualization of the upper urinary tract was based on the acquisition of T{sub 1}-weighted 3D gradient-echo sequences after intravenous administration of gadolinium-DTPA and a prior injection of low-dose furosemide. Results: The employed MR urography technique created in all 28 cases a complete and strong contrast enhancement of the urinary tract. These 3D sequence data allowed the reconstruction of a VURS, even when the collecting system was not dilated. The best accuracy was provided by the MR urography sequences with the smallest voxel size. Moreover, the data acquisition based on a breath-hold technique has proved superior to that using a respiratory gating. Inside the renal pelvis, all calices could be assessed by turning the virtual endoscope in the appropriate direction. The visualization of the ureteral orifices in the bladder was also possible. All filling defects that were diagnosed by MR urography could be evaluated from the endoluminal view using the VURS. The exact characterization of the lesions based only on the assessment of the surface structure was difficult. Conclusion: A virtual endoscopy of the upper urinary tract can be successfully reconstructed using the data sets of high-resolution 3D MR urography sequences. (orig.) [Deutsch] Ziel: Untersuchungen zur Anwendung der virtuellen Endoskopie auf MR-tomographische Datensaetze des oberen Harntraktes. Methoden: Die Daten von 28 kontrastangehobenen MR-Urographien (5 normal; 23 pathologisch) wurden zur Erstellung einer virtuellen Ureterorenoskopie (VURS) mittels Schwellenwert-Bildsegmentierung nachverarbeitet. Als Grundlage fuer die Darstellung des Harntraktes

  7. Convergence theorems for certain classes of nonlinear mappings

    International Nuclear Information System (INIS)

    Chidume, C.E.

    1992-01-01

    Recently, Xinlong Weng announced a convergence theorem for the iterative approximation of fixed points of local strictly pseudo-contractive mappings in uniformly smooth Banach spaces, (Proc. Amer. Math. Soc. Vol.113, No.3 (1991) 727-731). An example is presented which shows that this theorem of Weng is false. Then, a convergence theorem is proved, in certain real Banach spaces, for approximation a solution of the inclusion f is an element of x + Tx, where T is a set-valued monotone operator. An explicit error estimate is also presented. (author). 26 refs

  8. Convergence of method of lines approximations to partial differential equations

    International Nuclear Information System (INIS)

    Verwer, J.G.; Sanz-Serna, J.M.

    1984-01-01

    Many existing numerical schemes for evolutionary problems in partial differential equations (PDEs) can be viewed as method of lines (MOL) schemes. This paper treats the convergence of one-step MOL schemes. The main purpose is to set up a general framework for a convergence analysis applicable to nonlinear problems. The stability materials for this framework are taken from the field of nonlinear stiff ODEs. In this connection, important concepts are the logarithmic matrix norm and C-stability. A nonlinear parabolic equation and the cubic Schroedinger equation are used for illustrating the ideas. (Auth.)

  9. On fuzzy almost continuous convergence in fuzzy function spaces

    Directory of Open Access Journals (Sweden)

    A.I. Aggour

    2013-10-01

    Full Text Available In this paper, we study the fuzzy almost continuous convergence of fuzzy nets on the set FAC(X, Y of all fuzzy almost continuous functions of a fuzzy topological space X into another Y. Also, we introduce the notions of fuzzy splitting and fuzzy jointly continuous topologies on the set FAC(X, Y and study some of its basic properties.

  10. "Nanoselves": NBIC and the Culture of Convergence

    Science.gov (United States)

    Venkatesan, Priya

    2010-01-01

    The subject of this essay is NBIC convergence (nanotechnology, biotechnology, information technology and cognitive science convergence). NBIC convergence is a recurring trope that is dominated by the paradigm of integration of the sciences. It is largely influenced by the considerations of social and economic impact, and it assumes positivism in…

  11. OECD/NEA source convergence benchmark program: overview and summary of results

    International Nuclear Information System (INIS)

    Blomquist, Roger; Nouri, Ali; Armishaw, Malcolm; Jacquet, Olivier; Naito, Yoshitaka; Miyoshi, Yoshinori; Yamamoto, Toshihiro

    2003-01-01

    This paper describes the work of the OECD Nuclear Energy Agency Expert Group on Source Convergence in Criticality Safety Analysis. A set of test problems is presented, some computational results are given, and the effects of source convergence difficulties are described

  12. Convergence rates for an iteratively regularized Newton–Landweber iteration in Banach space

    International Nuclear Information System (INIS)

    Kaltenbacher, Barbara; Tomba, Ivan

    2013-01-01

    In this paper, we provide convergence and convergence rate results for a Newton-type method with a modified version of Landweber iteration as an inner iteration in a Banach space setting. Numerical experiments illustrate the performance of the method. (paper)

  13. The effect of migration on income growth and convergence: Meta-analytic evidence

    NARCIS (Netherlands)

    Ozgen, C.; Nijkamp, P.; Poot, H.J.

    2010-01-01

    We compare a set of econometric studies that measure the effect of net internal migration in neoclassical models of long-run real income convergence and derive 67 comparable effect sizes. The precision-weighted estimate of beta convergence is about 2.7 per cent. An increase of one percentage point

  14. Regional GDP Convergence in the European Regions in the light of the Economic Recession

    DEFF Research Database (Denmark)

    Sørensen, Nils Karl; Cornett, Andreas P.

    2014-01-01

    This article investigates the implications of the slowdown of the European economies since 2007 on the process of GDP convergence at the regional NUTS 2 level. We use a nominal data set on GPD per capita divided into the periods 1995-2006 and 2007-2010. Using the notion of β-convergence we find...

  15. Residential energy consumption: A convergence analysis across Chinese regions

    International Nuclear Information System (INIS)

    Herrerias, M.J.; Aller, Carlos; Ordóñez, Javier

    2017-01-01

    The process of urbanization and the raise of living standards in China have led an increasing trend in the patterns of residential consumption. Projections for the population growth rate in urban areas do not paint a very optimistic picture for energy conservation policies. In addition, the concentration of economic activities around coastal areas calls for new prospects to be formulated for energy policy. In this context, the objective of this paper is twofold. First, we analyse the effect of the urbanization process of the Chinese economy in terms of the long-run patterns of residential energy consumption at national level. By using the concept of club convergence, we examine whether electricity and coal consumption in rural and urban areas converge to the same long-run equilibrium or whether in fact they diverge. Second, the impact of the regional concentration of the economic activity on energy consumption patterns is also assessed by source of energy across Chinese regions from 1995 to 2011. Our results suggest that the process of urbanization has led to coal being replaced by electricity in urban residential energy consumption. In rural areas, the evidence is mixed. The club convergence analysis confirms that rural and urban residential energy consumption converge to different steady-states. At the regional level, we also confirm the effect of the regional concentration of economic activity on residential energy consumption. The existence of these regional clusters converging to different equilibrium levels is indicative of the need of regional-tailored set of energy policies in China.

  16. Post-convergence automatic differentiation of iterative schemes

    International Nuclear Information System (INIS)

    Azmy, Y.Y.

    1997-01-01

    A new approach for performing automatic differentiation (AD) of computer codes that embody an iterative procedure, based on differentiating a single additional iteration upon achieving convergence, is described and implemented. This post-convergence automatic differentiation (PAD) technique results in better accuracy of the computed derivatives, as it eliminates part of the derivatives convergence error, and a large reduction in execution time, especially when many iterations are required to achieve convergence. In addition, it provides a way to compute derivatives of the converged solution without having to repeat the entire iterative process every time new parameters are considered. These advantages are demonstrated and the PAD technique is validated via a set of three linear and nonlinear codes used to solve neutron transport and fluid flow problems. The PAD technique reduces the execution time over direct AD by a factor of up to 30 and improves the accuracy of the derivatives by up to two orders of magnitude. The PAD technique's biggest disadvantage lies in the necessity to compute the iterative map's Jacobian, which for large problems can be prohibitive. Methods are discussed to alleviate this difficulty

  17. Ecomorphological convergence in planktivorous surgeonfishes

    KAUST Repository

    Friedman, S. T.

    2016-01-26

    © 2016 European Society For Evolutionary Biology. Morphological convergence plays a central role in the study of evolution. Often induced by shared ecological specialization, homoplasy hints at underlying selective pressures and adaptive constraints that deterministically shape the diversification of life. Although midwater zooplanktivory has arisen in adult surgeonfishes (family Acanthuridae) at least four independent times, it represents a clearly specialized state, requiring the capacity to swiftly swim in midwater locating and sucking small prey items. Whereas this diet has commonly been associated with specific functional adaptations in fishes, acanthurids present an interesting case study as all nonplanktivorous species feed by grazing on benthic algae and detritus, requiring a vastly different functional morphology that emphasizes biting behaviours. We examined the feeding morphology in 30 acanthurid species and, combined with a pre-existing phylogenetic tree, compared the fit of evolutionary models across two diet regimes: zooplanktivores and nonzooplanktivorous grazers. Accounting for phylogenetic relationships, the best-fitting model indicates that zooplanktivorous species are converging on a separate adaptive peak from their grazing relatives. Driving this bimodal landscape, zooplanktivorous acanthurids tend to develop a slender body, reduced facial features, smaller teeth and weakened jaw adductor muscles. However, despite these phenotypic changes, model fitting suggests that lineages have not yet reached the adaptive peak associated with plankton feeding even though some transitions appear to be over 10 million years old. These findings demonstrate that the selective demands of pelagic feeding promote repeated - albeit very gradual - ecomorphological convergence within surgeonfishes, while allowing local divergences between closely related species, contributing to the overall diversity of the clade. Journal of Evolutionary Biology

  18. Convergence of SART + OS + TV iterative reconstruction algorithm for optical CT imaging of gel dosimeters

    International Nuclear Information System (INIS)

    Du, Yi; Yu, Gongyi; Xiang, Xincheng; Wang, Xiangang; De Deene, Yves

    2017-01-01

    Computational simulations are used to investigate the convergence of a hybrid iterative algorithm for optical CT reconstruction, i.e. the simultaneous algebraic reconstruction technique (SART) integrated with ordered subsets (OS) iteration and total variation (TV) minimization regularization, or SART+OS+TV for short. The influence of parameter selection to reach convergence, spatial dose gradient integrity, MTF and convergent speed are discussed. It’s shown that the results of SART+OS+TV algorithm converge to the true values without significant bias, and MTF and convergent speed are affected by different parameter sets used for iterative calculation. In conclusion, the performance of the SART+OS+TV depends on parameter selection, which also implies that careful parameter tuning work is required and necessary for proper spatial performance and fast convergence. (paper)

  19. Convergence of SART + OS + TV iterative reconstruction algorithm for optical CT imaging of gel dosimeters

    Science.gov (United States)

    Du, Yi; Yu, Gongyi; Xiang, Xincheng; Wang, Xiangang; De Deene, Yves

    2017-05-01

    Computational simulations are used to investigate the convergence of a hybrid iterative algorithm for optical CT reconstruction, i.e. the simultaneous algebraic reconstruction technique (SART) integrated with ordered subsets (OS) iteration and total variation (TV) minimization regularization, or SART+OS+TV for short. The influence of parameter selection to reach convergence, spatial dose gradient integrity, MTF and convergent speed are discussed. It’s shown that the results of SART+OS+TV algorithm converge to the true values without significant bias, and MTF and convergent speed are affected by different parameter sets used for iterative calculation. In conclusion, the performance of the SART+OS+TV depends on parameter selection, which also implies that careful parameter tuning work is required and necessary for proper spatial performance and fast convergence.

  20. Seismic behaviour of mountain belts controlled by plate convergence rate

    Science.gov (United States)

    Dal Zilio, Luca; van Dinther, Ylona; Gerya, Taras V.; Pranger, Casper C.

    2018-01-01

    The relative contribution of tectonic and kinematic processes to seismic behaviour of mountain belts is still controversial. To understand the partitioning between these processes we developed a model that simulates both tectonic and seismic processes in a continental collision setting. These 2D seismo-thermo-mechanical (STM) models obtain a Gutenberg-Richter frequency-magnitude distribution due to spontaneous events occurring throughout the orogen. Our simulations suggest that both the corresponding slope (b value) and maximum earthquake magnitude (MWmax) correlate linearly with plate convergence rate. By analyzing 1D rheological profiles and isotherm depths we demonstrate that plate convergence rate controls the brittle strength through a rheological feedback with temperature and strain rate. Faster convergence leads to cooler temperatures and also results in more larger seismogenic domains, thereby increasing both MWmax and the relative number of large earthquakes (decreasing b value). This mechanism also predicts a more seismogenic lower crust, which is confirmed by a transition from uni- to bi-modal hypocentre depth distributions in our models. This transition and a linear relation between convergence rate and b value and MWmax is supported by our comparison of earthquakes recorded across the Alps, Apennines, Zagros and Himalaya. These results imply that deformation in the Alps occurs in a more ductile manner compared to the Himalayas, thereby reducing its seismic hazard. Furthermore, a second set of experiments with higher temperature and different orogenic architecture shows the same linear relation with convergence rate, suggesting that large-scale tectonic structure plays a subordinate role. We thus propose that plate convergence rate, which also controls the average differential stress of the orogen and its linear relation to the b value, is the first-order parameter controlling seismic hazard of mountain belts.

  1. SCORE DIGITAL TECHNOLOGY: THE CONVERGENCE

    Directory of Open Access Journals (Sweden)

    Chernyshov Alexander V.

    2013-12-01

    Full Text Available Explores the role of digital scorewriters in today's culture, education, and music industry and media environment. The main principle of the development of software is not only publishing innovation (relating to the sheet music, and integration into the area of composition, arrangement, education, creative process for works based on digital technology (films, television and radio broadcasting, Internet, audio and video art. Therefore the own convergence of musically-computer technology is a total phenomenon: notation program combined with means MIDI-sequencer, audio and video editor. The article contains the unique interview with the creator of music notation processors.

  2. At the Eve of Convergence?

    DEFF Research Database (Denmark)

    Henriksen, Lars Skov; Zimmer, Annette; Smith, Steven Rathgeb

    Due to severe societal, economic and political changes, of which the financial crisis counts prominently, welfare states all over the world are under stress. In our comparative analysis, we will concentrate on specific segments of welfare state activity in Denmark, Germany, and the United States....... Specifically, we will investigate whether and to what extent social services and health care in these three countries are affected by current changes. With a special focus on nonprofit organizations, we will particularly address the question whether a trend towards convergence of the very different welfare...

  3. Convergence estimates in approximation theory

    CERN Document Server

    Gupta, Vijay

    2014-01-01

    The study of linear positive operators is an area of mathematical studies with significant relevance to studies of computer-aided geometric design, numerical analysis, and differential equations. This book focuses on the convergence of linear positive operators in real and complex domains. The theoretical aspects of these operators have been an active area of research over the past few decades. In this volume, authors Gupta and Agarwal explore new and more efficient methods of applying this research to studies in Optimization and Analysis. The text will be of interest to upper-level students seeking an introduction to the field and to researchers developing innovative approaches.

  4. Sparse-grid, reduced-basis Bayesian inversion: Nonaffine-parametric nonlinear equations

    International Nuclear Information System (INIS)

    Chen, Peng; Schwab, Christoph

    2016-01-01

    We extend the reduced basis (RB) accelerated Bayesian inversion methods for affine-parametric, linear operator equations which are considered in [16,17] to non-affine, nonlinear parametric operator equations. We generalize the analysis of sparsity of parametric forward solution maps in [20] and of Bayesian inversion in [48,49] to the fully discrete setting, including Petrov–Galerkin high-fidelity (“HiFi”) discretization of the forward maps. We develop adaptive, stochastic collocation based reduction methods for the efficient computation of reduced bases on the parametric solution manifold. The nonaffinity and nonlinearity with respect to (w.r.t.) the distributed, uncertain parameters and the unknown solution is collocated; specifically, by the so-called Empirical Interpolation Method (EIM). For the corresponding Bayesian inversion problems, computational efficiency is enhanced in two ways: first, expectations w.r.t. the posterior are computed by adaptive quadratures with dimension-independent convergence rates proposed in [49]; the present work generalizes [49] to account for the impact of the PG discretization in the forward maps on the convergence rates of the Quantities of Interest (QoI for short). Second, we propose to perform the Bayesian estimation only w.r.t. a parsimonious, RB approximation of the posterior density. Based on the approximation results in [49], the infinite-dimensional parametric, deterministic forward map and operator admit N-term RB and EIM approximations which converge at rates which depend only on the sparsity of the parametric forward map. In several numerical experiments, the proposed algorithms exhibit dimension-independent convergence rates which equal, at least, the currently known rate estimates for N-term approximation. We propose to accelerate Bayesian estimation by first offline construction of reduced basis surrogates of the Bayesian posterior density. The parsimonious surrogates can then be employed for online data

  5. The Convergent Evolution of Blue Iris Pigmentation in Primates Took Distinct Molecular Paths

    OpenAIRE

    Meyer, Wynn K; Zhang, Sidi; Hayakawa, Sachiko; Imai, Hiroo; Przeworski, Molly

    2013-01-01

    How many distinct molecular paths lead to the same phenotype? One approach to this question has been to examine the genetic basis of convergent traits, which likely evolved repeatedly under a shared selective pressure. We investigated the convergent phenotype of blue iris pigmentation, which has arisen independently in four primate lineages: humans, blue-eyed black lemurs, Japanese macaques, and spider monkeys. Characterizing the phenotype across these species, we found that the variation wit...

  6. Did capital market convergence lower the effectiveness of the interest rate as a monetary policy tool?

    NARCIS (Netherlands)

    Jansen, Pieter W.

    2006-01-01

    International capital market convergence reduces the ability for monetary authorities to set domestic monetary conditions. Traditionally, monetary policy transmission is channelled through the short-term interest rate. Savings and investment decisions are effected through the response of the bond

  7. Convergent Validity of the PUTS

    Directory of Open Access Journals (Sweden)

    Valerie Cathérine Brandt

    2016-04-01

    Full Text Available Premonitory urges are a cardinal feature in Gilles de la Tourette syndrome. Severity of premonitory urges can be assessed with the Premonitory Urge for Tic Disorders Scale (PUTS. However, convergent validity of the measure has been difficult to assess due to the lack of other urge measures.We investigated the relationship between average real-time urge intensity assessed by an in-house developed real-time urge monitor, measuring urge intensity continuously for 5mins on a visual analogue scale, and general urge intensity assessed by the PUTS in 22 adult Tourette patients (mean age 29.8+/- 10.3; 19 male. Additionally, underlying factors of premonitory urges assessed by the PUTS were investigated in the adult sample using factor analysis and were replicated in 40 children and adolescents diagnosed with Tourette syndrome (mean age 12.05 +/- 2.83 SD, 31 male.Cronbach’s alpha for the PUTS10 was acceptable (α = .79 in the adult sample. Convergent validity between average real-time urge intensity scores (as assessed with the real-time urge monitor and the 10-item version of the PUTS (r = .64 and the 9-item version of the PUTS (r = .66 was good. A factor analysis including the 10 items of the PUTS and average real-time urge intensity scores revealed three factors. One factor included the average real-time urge intensity score and appeared to measure urge intensity, while the other two factors can be assumed to reflect the (sensory quality of urges and subjective control, respectively. The factor structure of the 10 PUTS items alone was replicated in a sample of children and adolescents.The results indicate that convergent validity between the PUTS and the real-time urge assessment monitor is good. Furthermore, the results suggest that the PUTS might assess more than one dimension of urges and it may be worthwhile developing different sub-scales of the PUTS assessing premonitory urges in terms of intensity and quality, as well as subjectively

  8. Convergence and fluctuations of Regularized Tyler estimators

    KAUST Repository

    Kammoun, Abla

    2015-10-26

    This article studies the behavior of regularized Tyler estimators (RTEs) of scatter matrices. The key advantages of these estimators are twofold. First, they guarantee by construction a good conditioning of the estimate and second, being a derivative of robust Tyler estimators, they inherit their robustness properties, notably their resilience to the presence of outliers. Nevertheless, one major problem that poses the use of RTEs in practice is represented by the question of setting the regularization parameter p. While a high value of p is likely to push all the eigenvalues away from zero, it comes at the cost of a larger bias with respect to the population covariance matrix. A deep understanding of the statistics of RTEs is essential to come up with appropriate choices for the regularization parameter. This is not an easy task and might be out of reach, unless one considers asymptotic regimes wherein the number of observations n and/or their size N increase together. First asymptotic results have recently been obtained under the assumption that N and n are large and commensurable. Interestingly, no results concerning the regime of n going to infinity with N fixed exist, even though the investigation of this assumption has usually predated the analysis of the most difficult N and n large case. This motivates our work. In particular, we prove in the present paper that the RTEs converge to a deterministic matrix when n → ∞ with N fixed, which is expressed as a function of the theoretical covariance matrix. We also derive the fluctuations of the RTEs around this deterministic matrix and establish that these fluctuations converge in distribution to a multivariate Gaussian distribution with zero mean and a covariance depending on the population covariance and the parameter.

  9. Influence of basis-set size on the X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B Σ 1 /2 +2 potential-energy curves, A Π 3 /2 2 vibrational energies, and D1 and D2 line shapes of Rb+He

    Science.gov (United States)

    Blank, L. Aaron; Sharma, Amit R.; Weeks, David E.

    2018-03-01

    The X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves for Rb+He are computed at the spin-orbit multireference configuration interaction level of theory using a hierarchy of Gaussian basis sets at the double-zeta (DZ), triple-zeta (TZ), and quadruple-zeta (QZ) levels of valence quality. Counterpoise and Davidson-Silver corrections are employed to remove basis-set superposition error and ameliorate size-consistency error. An extrapolation is performed to obtain a final set of potential-energy curves in the complete basis-set (CBS) limit. This yields four sets of systematically improved X Σ 1 /2 +2 , A Π 1 /2 2 , A Π 3 /2 2 , and B2Σ1/2 + potential-energy curves that are used to compute the A Π 3 /2 2 bound vibrational energies, the position of the D2 blue satellite peak, and the D1 and D2 pressure broadening and shifting coefficients, at the DZ, TZ, QZ, and CBS levels. Results are compared with previous calculations and experimental observation.

  10. Bat echolocation calls: adaptation and convergent evolution.

    Science.gov (United States)

    Jones, Gareth; Holderied, Marc W

    2007-04-07

    Bat echolocation calls provide remarkable examples of 'good design' through evolution by natural selection. Theory developed from acoustics and sonar engineering permits a strong predictive basis for understanding echolocation performance. Call features, such as frequency, bandwidth, duration and pulse interval are all related to ecological niche. Recent technological breakthroughs have aided our understanding of adaptive aspects of call design in free-living bats. Stereo videogrammetry, laser scanning of habitat features and acoustic flight path tracking permit reconstruction of the flight paths of echolocating bats relative to obstacles and prey in nature. These methods show that echolocation calls are among the most intense airborne vocalizations produced by animals. Acoustic tracking has clarified how and why bats vary call structure in relation to flight speed. Bats using broadband echolocation calls adjust call design in a range-dependent manner so that nearby obstacles are localized accurately. Recent phylogenetic analyses based on gene sequences show that particular types of echolocation signals have evolved independently in several lineages of bats. Call design is often influenced more by perceptual challenges imposed by the environment than by phylogeny, and provides excellent examples of convergent evolution. Now that whole genome sequences of bats are imminent, understanding the functional genomics of echolocation will become a major challenge.

  11. Bat echolocation calls: adaptation and convergent evolution

    Science.gov (United States)

    Jones, Gareth; Holderied, Marc W

    2007-01-01

    Bat echolocation calls provide remarkable examples of ‘good design’ through evolution by natural selection. Theory developed from acoustics and sonar engineering permits a strong predictive basis for understanding echolocation performance. Call features, such as frequency, bandwidth, duration and pulse interval are all related to ecological niche. Recent technological breakthroughs have aided our understanding of adaptive aspects of call design in free-living bats. Stereo videogrammetry, laser scanning of habitat features and acoustic flight path tracking permit reconstruction of the flight paths of echolocating bats relative to obstacles and prey in nature. These methods show that echolocation calls are among the most intense airborne vocalizations produced by animals. Acoustic tracking has clarified how and why bats vary call structure in relation to flight speed. Bats using broadband echolocation calls adjust call design in a range-dependent manner so that nearby obstacles are localized accurately. Recent phylogenetic analyses based on gene sequences show that particular types of echolocation signals have evolved independently in several lineages of bats. Call design is often influenced more by perceptual challenges imposed by the environment than by phylogeny, and provides excellent examples of convergent evolution. Now that whole genome sequences of bats are imminent, understanding the functional genomics of echolocation will become a major challenge. PMID:17251105

  12. Technological innovation and convergent journalism. Case study on the transformation process of Bavaria’s public broadcasting service

    Directory of Open Access Journals (Sweden)

    Klaus MEIER

    2017-01-01

    Full Text Available As a consequence of technological innovations and their social utilisation, media organisations and newsrooms are undergoing a fundamental transformation process. This article analyses the interrelations between technological innovations and the challenges of convergent journalism. Studies conducted on newsroom convergence to date set out from one-sided influences: They investigated the extent to which technical innovations determine the newsrooms, or whether journalistic structures and long-range trends are so strong as to largely obstruct the adoption of new technologies in journalism. Therefore technology — especially in studies carried out on newsroom convergence — is considered as an influencing factor on somehow resisting or non-resisting newsrooms. We broaden the scope of this investigation by considering that any such influence might not come exclusively from technology, but that impulses can come also from innovative newsrooms: technological gaps, wishes and obstacles are identified from the journalist's viewpoint and brought to the attention of the developers of newsroom technologies — on the basis of empirical research findings from a case study of Bavaria’s public broadcasting service, Bayerischer Rundfunk (BR. With its 5.000 employees, BR is one of Germany's largest media organisations. It is undergoing a fundamental and long-term convergence process. A variety of gaps, problems and wishes came to light from 25 in-depth interviews with journalists working on innovative projects. For example, criticism is expressed of complicated, partly unknown or non-existent networking of cross-media production systems. There is a desire for the increased use of consumer devices like smartphones in professional news production. There exists a creative potential for innovative solutions, but these are not comprehensively evaluated. To date, there has been no systematic implementation of the findings of innovative media projects in everyday

  13. Regional Convergence and Sustainable Development in China

    Directory of Open Access Journals (Sweden)

    Fang Yang

    2016-01-01

    Full Text Available Based on the convergence theory of economic growth, this paper extends this concept to the human development index and carries out an empirical analysis of regional development in China between 1997 and 2006. Our research shows that the conditional convergence has been identified. Investment in fixed assets, government expenditure on education, health and infrastructure construction have positive effects on regional convergence of social development. Population weighted analysis of human development index provides support for weak convergence amongst provinces. Analysis of dynamics of regional distribution reveals the club convergence, which indicate two different convergence states. Central China is in the shade and lags behind, giving rise to the so-called “central downfall”. To solve this problem, the “Rise of Central China” Plan is necessary to promote the connection between coastal and inland regions of China and reduce the regional development gap.

  14. Vadose zone flow convergence test suite

    Energy Technology Data Exchange (ETDEWEB)

    Butcher, B. T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-06-05

    Performance Assessment (PA) simulations for engineered disposal systems at the Savannah River Site involve highly contrasting materials and moisture conditions at and near saturation. These conditions cause severe convergence difficulties that typically result in unacceptable convergence or long simulation times or excessive analyst effort. Adequate convergence is usually achieved in a trial-anderror manner by applying under-relaxation to the Saturation or Pressure variable, in a series of everdecreasing RELAxation values. SRNL would like a more efficient scheme implemented inside PORFLOW to achieve flow convergence in a more reliable and efficient manner. To this end, a suite of test problems that illustrate these convergence problems is provided to facilitate diagnosis and development of an improved convergence strategy. The attached files are being transmitted to you describing the test problem and proposed resolution.

  15. Convergence of the homotopy analysis method

    OpenAIRE

    Turkyilmazoglu, Mustafa

    2010-01-01

    The homotopy analysis method is studied in the present paper. The question of convergence of the homotopy analysis method is resolved. It is proven that under a special constraint the homotopy analysis method does converge to the exact solution of the sought solution of nonlinear ordinary or partial differential equations. An optimal value of the convergence control parameter is given through the square residual error. An error estimate is also provided. Examples, including the Blasius flow, ...

  16. On statistical acceleration convergence of double sequences

    Directory of Open Access Journals (Sweden)

    Bipan Hazarika

    2017-04-01

    Full Text Available In this article the notion of statistical acceleration convergence of double sequences in Pringsheim's sense has been introduced. We prove the decompostion theorems for  statistical acceleration convergence of double sequences and some theorems related to that concept have been established using the four dimensional matrix transformations. We provided some examples, where the results of acceleration convergence fails to hold for the statistical cases.

  17. Convergence Theorems for a Common Point of Solutions of Equilibrium and Fixed Point of Relatively Nonexpansive Multivalued Mapping Problems

    Directory of Open Access Journals (Sweden)

    H. Zegeye

    2012-01-01

    Full Text Available We introduce an iterative process which converges strongly to a common point of set of solutions of equilibrium problem and set of fixed points of finite family of relatively nonexpansive multi-valued mappings in Banach spaces.

  18. Explaining convergence of oecd welfare states

    DEFF Research Database (Denmark)

    Schmitt, C.; Starke, Peter

    2011-01-01

    of conditional convergence helps to both better describe and explain the phenomenon. By applying error correction models, we examine conditional convergence of various types of social expenditure in 21 OECD countries between 1980 and 2005. Our empirical findings go beyond the existing literature in two respects....... First, we show that there is very strong evidence of convergence across all categories of social expenditure when conditional factors are taken into account. Second, we demonstrate that the speed of convergence is highly driven by globalization and European Union membership and shaped by existing...

  19. Bounded convergence theorem for abstract Kurzweil–Stieltjes integral

    Czech Academy of Sciences Publication Activity Database

    Monteiro, Giselle Antunes; Hanung, Umi Mahnuna; Tvrdý, Milan

    2016-01-01

    Roč. 180, č. 3 (2016), s. 409-434 ISSN 0026-9255 R&D Projects: GA ČR(CZ) GA14-06958S Institutional support: RVO:67985840 Keywords : Kurzweil-Stieltjes integral * bounded convergence theorem * integral over elementary set Subject RIV: BA - General Mathematics Impact factor: 0.716, year: 2016 http://link.springer.com/article/10.1007%2Fs00605-015-0774-z

  20. Convergence results for a class of abstract continuous descent methods

    Directory of Open Access Journals (Sweden)

    Sergiu Aizicovici

    2004-03-01

    Full Text Available We study continuous descent methods for the minimization of Lipschitzian functions defined on a general Banach space. We establish convergence theorems for those methods which are generated by approximate solutions to evolution equations governed by regular vector fields. Since the complement of the set of regular vector fields is $sigma$-porous, we conclude that our results apply to most vector fields in the sense of Baire's categories.

  1. Societal response to nanotechnology: converging technologies–converging societal response research?

    NARCIS (Netherlands)

    Ronteltap, A.; Fischer, A.R.H.; Tobi, H.

    2011-01-01

    Nanotechnology is an emerging technology particularly vulnerable to societal unrest, which may hinder its further development. With the increasing convergence of several technological domains in the field of nanotechnology, so too could convergence of social science methods help to anticipate

  2. Convergence of Accounting Standards: The Continuing Debate

    OpenAIRE

    Appah Ebimobowei

    2012-01-01

    This study examines the continuing debate of convergence of accounting standards. Accounting standards are policy documents issued by recognized accountancy bodies relating to the measurements, treatments and disclosures of accounting transactions. Therefore, converging these standards reduces the differences in financial reporting practices between nations for comparability and interpretation in international financial statements. To achieve the objective of this study, relevant secondary da...

  3. New concurrent iterative methods with monotonic convergence

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Qingchuan [Michigan State Univ., East Lansing, MI (United States)

    1996-12-31

    This paper proposes the new concurrent iterative methods without using any derivatives for finding all zeros of polynomials simultaneously. The new methods are of monotonic convergence for both simple and multiple real-zeros of polynomials and are quadratically convergent. The corresponding accelerated concurrent iterative methods are obtained too. The new methods are good candidates for the application in solving symmetric eigenproblems.

  4. Custom total occlusal convergence angle sticker fabrication.

    Science.gov (United States)

    Cho, Seok-Hwan; Nagy, William W

    2015-09-01

    This article describes a method of fabricating a custom total occlusal convergence angle sticker with photo editing software and label stickers. The custom total occlusal convergence angle sticker can help clinicians achieve an accurate degree of taper during axial wall reduction of tooth preparation. Copyright © 2015 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  5. Strategic business transformation through technology convergence

    DEFF Research Database (Denmark)

    Agarwal, Nivedita; Brem, Alexander

    2015-01-01

    are experiencing have increased the overlap and convergence of these two areas. Industrial organisations are investing heavily in the integration and alignment of these technologies and expect to benefit in several ways from this convergence, such as through increased productivity, reduction in cost, and real...

  6. Statistical Convergence of Double Sequences of Order

    Directory of Open Access Journals (Sweden)

    R. Çolak

    2013-01-01

    Full Text Available We intend to make a new approach and introduce the concepts of statistical convergence of order and strongly -Cesàro summability of order for double sequences of complex or real numbers. Also, some relations between the statistical convergence of order and strong -Cesàro summability of order are given.

  7. New strips of convergence for Dirichlet series

    OpenAIRE

    Defant, Andreas

    2010-01-01

    In this article we study the interplay of the theory of classical Dirichlet series in one complex variable with recent development on monomial expansions of holomorphic functions in infinitely many variables. For a given Dirichlet series we obtain new strips of convergence in the complex plane related to Bohr’s classical strips of uniform but non absolute convergence.

  8. Beyond Brainstorming: Exploring Convergence in Teams

    DEFF Research Database (Denmark)

    Seeber, Isabella; de Vreede, Gert-Jan; Maier, Ronald

    2017-01-01

    Collaborative brainstorming is often followed by a convergence activity where teams extract the most promising ideas on a useful level of detail from the brainstorming results. Contrary to the wealth of research on electronic brainstorming, there is a dearth of research on convergence. We used...

  9. Preasymptotic convergence of randomized Kaczmarz method

    Science.gov (United States)

    Jiao, Yuling; Jin, Bangti; Lu, Xiliang

    2017-12-01

    Kaczmarz method is one popular iterative method for solving inverse problems, especially in computed tomography. Recently, it was established that a randomized version of the method enjoys an exponential convergence for well-posed problems, and the convergence rate is determined by a variant of the condition number. In this work, we analyze the preasymptotic convergence behavior of the randomized Kaczmarz method, and show that the low-frequency error (with respect to the right singular vectors) decays faster during first iterations than the high-frequency error. Under the assumption that the initial error is smooth (e.g. sourcewise representation), the result explains the fast empirical convergence behavior, thereby shedding new insights into the excellent performance of the randomized Kaczmarz method in practice. Further, we propose a simple strategy to stabilize the asymptotic convergence of the iteration by means of variance reduction. We provide extensive numerical experiments to confirm the analysis and to elucidate the behavior of the algorithms.

  10. 5G: The Convergence of Wireless Communications.

    Science.gov (United States)

    Chávez-Santiago, Raúl; Szydełko, Michał; Kliks, Adrian; Foukalas, Fotis; Haddad, Yoram; Nolan, Keith E; Kelly, Mark Y; Masonta, Moshe T; Balasingham, Ilangko

    As the rollout of 4G mobile communication networks takes place, representatives of industry and academia have started to look into the technological developments toward the next generation (5G). Several research projects involving key international mobile network operators, infrastructure manufacturers, and academic institutions, have been launched recently to set the technological foundations of 5G. However, the architecture of future 5G systems, their performance, and mobile services to be provided have not been clearly defined. In this paper, we put forth the vision for 5G as the convergence of evolved versions of current cellular networks with other complementary radio access technologies. Therefore, 5G may not be a single radio access interface but rather a "network of networks". Evidently, the seamless integration of a variety of air interfaces, protocols, and frequency bands, requires paradigm shifts in the way networks cooperate and complement each other to deliver data rates of several Gigabits per second with end-to-end latency of a few milliseconds. We provide an overview of the key radio technologies that will play a key role in the realization of this vision for the next generation of mobile communication networks. We also introduce some of the research challenges that need to be addressed.

  11. On the convergence of finite state mean-field games through Γ-convergence

    KAUST Repository

    Ferreira, Rita C.

    2014-10-01

    In this study, we consider the long-term convergence (trend toward an equilibrium) of finite state mean-field games using Γ-convergence. Our techniques are based on the observation that an important class of mean-field games can be viewed as the Euler-Lagrange equation of a suitable functional. Therefore, using a scaling argument, one can convert a long-term convergence problem into a Γ-convergence problem. Our results generalize previous results related to long-term convergence for finite state problems. © 2014 Elsevier Inc.

  12. Super-convergence of Discontinuous Galerkin Method Applied to the Navier-Stokes Equations

    Science.gov (United States)

    Atkins, Harold L.

    2009-01-01

    The practical benefits of the hyper-accuracy properties of the discontinuous Galerkin method are examined. In particular, we demonstrate that some flow attributes exhibit super-convergence even in the absence of any post-processing technique. Theoretical analysis suggest that flow features that are dominated by global propagation speeds and decay or growth rates should be super-convergent. Several discrete forms of the discontinuous Galerkin method are applied to the simulation of unsteady viscous flow over a two-dimensional cylinder. Convergence of the period of the naturally occurring oscillation is examined and shown to converge at 2p+1, where p is the polynomial degree of the discontinuous Galerkin basis. Comparisons are made between the different discretizations and with theoretical analysis.

  13. Converging cylindrical shocks in ideal magnetohydrodynamics

    International Nuclear Information System (INIS)

    Pullin, D. I.; Mostert, W.; Wheatley, V.; Samtaney, R.

    2014-01-01

    We consider a cylindrically symmetrical shock converging onto an axis within the framework of ideal, compressible-gas non-dissipative magnetohydrodynamics (MHD). In cylindrical polar co-ordinates we restrict attention to either constant axial magnetic field or to the azimuthal but singular magnetic field produced by a line current on the axis. Under the constraint of zero normal magnetic field and zero tangential fluid speed at the shock, a set of restricted shock-jump conditions are obtained as functions of the shock Mach number, defined as the ratio of the local shock speed to the unique magnetohydrodynamic wave speed ahead of the shock, and also of a parameter measuring the local strength of the magnetic field. For the line current case, two approaches are explored and the results compared in detail. The first is geometrical shock-dynamics where the restricted shock-jump conditions are applied directly to the equation on the characteristic entering the shock from behind. This gives an ordinary-differential equation for the shock Mach number as a function of radius which is integrated numerically to provide profiles of the shock implosion. Also, analytic, asymptotic results are obtained for the shock trajectory at small radius. The second approach is direct numerical solution of the radially symmetric MHD equations using a shock-capturing method. For the axial magnetic field case the shock implosion is of the Guderley power-law type with exponent that is not affected by the presence of a finite magnetic field. For the axial current case, however, the presence of a tangential magnetic field ahead of the shock with strength inversely proportional to radius introduces a length scale R=√(μ 0 /p 0 ) I/(2 π) where I is the current, μ 0 is the permeability, and p 0 is the pressure ahead of the shock. For shocks initiated at r ≫ R, shock convergence is first accompanied by shock strengthening as for the strictly gas-dynamic implosion. The diverging magnetic field

  14. Converging cylindrical shocks in ideal magnetohydrodynamics

    KAUST Repository

    Pullin, D. I.

    2014-09-01

    We consider a cylindrically symmetrical shock converging onto an axis within the framework of ideal, compressible-gas non-dissipative magnetohydrodynamics (MHD). In cylindrical polar co-ordinates we restrict attention to either constant axial magnetic field or to the azimuthal but singular magnetic field produced by a line current on the axis. Under the constraint of zero normal magnetic field and zero tangential fluid speed at the shock, a set of restricted shock-jump conditions are obtained as functions of the shock Mach number, defined as the ratio of the local shock speed to the unique magnetohydrodynamic wave speed ahead of the shock, and also of a parameter measuring the local strength of the magnetic field. For the line current case, two approaches are explored and the results compared in detail. The first is geometrical shock-dynamics where the restricted shock-jump conditions are applied directly to the equation on the characteristic entering the shock from behind. This gives an ordinary-differential equation for the shock Mach number as a function of radius which is integrated numerically to provide profiles of the shock implosion. Also, analytic, asymptotic results are obtained for the shock trajectory at small radius. The second approach is direct numerical solution of the radially symmetric MHD equations using a shock-capturing method. For the axial magnetic field case the shock implosion is of the Guderley power-law type with exponent that is not affected by the presence of a finite magnetic field. For the axial current case, however, the presence of a tangential magnetic field ahead of the shock with strength inversely proportional to radius introduces a length scale R = √μ0/p0 I/(2π) where I is the current, μ0 is the permeability, and p0 is the pressure ahead of the shock. For shocks initiated at r ≫ R, shock convergence is first accompanied by shock strengthening as for the strictly gas-dynamic implosion. The diverging magnetic field then

  15. Convergence analysis of Chauvin's PCA learning algorithm with a constant learning rate

    International Nuclear Information System (INIS)

    Lv Jiancheng; Yi Zhang

    2007-01-01

    The convergence of Chauvin's PCA learning algorithm with a constant learning rate is studied in this paper by using a DDT method (deterministic discrete-time system method). Different from the DCT method (deterministic continuous-time system method), the DDT method does not require that the learning rate converges to zero. An invariant set of Chauvin's algorithm with a constant learning rate is obtained so that the non-divergence of this algorithm can be guaranteed. Rigorous mathematic proofs are provided to prove the local convergence of this algorithm

  16. Convergence of configuration-interaction single-center calculations of positron-atom interactions

    International Nuclear Information System (INIS)

    Mitroy, J.; Bromley, M. W. J.

    2006-01-01

    The configuration interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift, and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e + Cu and PsH bound states, and the e + -H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared; an approach based on a ΔX J =a(J+(1/2)) -n +b(J+(1/2)) -(n+1) form [with n=4 for phase shift (or energy) and n=2 for the annihilation rate] seems to be preferred on considerations of utility and underlying physical justification

  17. Convergence analysis of canonical genetic algorithms.

    Science.gov (United States)

    Rudolph, G

    1994-01-01

    This paper analyzes the convergence properties of the canonical genetic algorithm (CGA) with mutation, crossover and proportional reproduction applied to static optimization problems. It is proved by means of homogeneous finite Markov chain analysis that a CGA will never converge to the global optimum regardless of the initialization, crossover, operator and objective function. But variants of CGA's that always maintain the best solution in the population, either before or after selection, are shown to converge to the global optimum due to the irreducibility property of the underlying original nonconvergent CGA. These results are discussed with respect to the schema theorem.

  18. Neutron gain for converging guide tubes

    International Nuclear Information System (INIS)

    Mildner, D.F.R.

    1982-01-01

    The method of acceptance diagrams is used to obtain analytical expressions for the neutron gain of a one-dimensional converging guide tube. It is found that the results are more easily expressed by analyzing the acceptance diagram at the exit of the funnel. The results are compared with those for the straight guide. When both guides have the same dimensions at the guide exit, the converging guide has higher transmitted intensity but with greater divergence of the beam. This analytical method is useful to assess the performance of a converging guide, though numerical computations may be required for detailed analysis of a guide system. (orig.)

  19. Convergence of Residential Gateway Technology

    NARCIS (Netherlands)

    Hartog, F.T.H. den; Balm, M.; Jong, C.M. de; Kwaaitaal, J.J.B.

    2004-01-01

    A new OSI-based model is described that can be used for the classification of residential gateways. It is applied to analyze current gateway solutions and draw evolutionary paths for the medium to long term. From this it is concluded that particularly set-top boxes and broadband modems, as opposed

  20. Modes of Convergence for Term Graph Rewriting

    DEFF Research Database (Denmark)

    Bahr, Patrick

    2012-01-01

    Term graph rewriting provides a simple mechanism to finitely represent restricted forms of infinitary term rewriting. The correspondence between infinitary term rewriting and term graph rewriting has been studied to some extent. However, this endeavour is impaired by the lack of an appropriate...... counterpart of infinitary rewriting on the side of term graphs. We aim to fill this gap by devising two modes of convergence based on a partial order respectively a metric on term graphs. The thus obtained structures generalise corresponding modes of convergence that are usually studied in infinitary term...... rewriting. We argue that this yields a common framework in which both term rewriting and term graph rewriting can be studied. In order to substantiate our claim, we compare convergence on term graphs and on terms. In particular, we show that the modes of convergence on term graphs are conservative...

  1. On Convergent Probability of a Random Walk

    Science.gov (United States)

    Lee, Y.-F.; Ching, W.-K.

    2006-01-01

    This note introduces an interesting random walk on a straight path with cards of random numbers. The method of recurrent relations is used to obtain the convergent probability of the random walk with different initial positions.

  2. Convergent Validity of Four Innovativeness Scales.

    Science.gov (United States)

    Goldsmith, Ronald E.

    1986-01-01

    Four scales of innovativeness were administered to two samples of undergraduate students: the Open Processing Scale, Innovativeness Scale, innovation subscale of the Jackson Personality Inventory, and Kirton Adaption-Innovation Inventory. Intercorrelations indicated the scales generally exhibited convergent validity. (GDC)

  3. Divergence and convergence in nutrition science

    NARCIS (Netherlands)

    Penders, Bart; Spruit, Shannon L.; Sikkema, Jan; Maat, Jan; Schuurbiers, Daan

    2015-01-01

    Nutrigenomics diverged from mainstream nutrition science, ideologically, instrumentally and culturally, due to the establishment of a protective niche. That protection is fading. This article chronicles a case in which convergence between nutrigenomics and nutrition science is pursued. Here we

  4. Low-Convergence Magnetized Liner Inertial Fusion

    Science.gov (United States)

    Slutz, Stephen; Vesey, Roger; Sinars, Daniel; Sefkow, Adam

    2013-10-01

    Numerical simulations indicate that pulsed-power driven liner-implosions could produce substantial fusion yields if the deuterium-tritium (DT) fuel is first magnetized and preheated [S.A. Slutz et al., Phys. Plasmas 17, 056303 (2010)]. As with all inertial fusion, the implosions could be degraded by the Rayleigh-Taylor instability. Since highly convergent implosions are more susceptible to this instability, we have explored the necessary conditions to obtain significant fusion yield with low-convergence liner-implosions. Such low-convergence implosions can be obtained if the fuel is sufficiently preheated and magnetized. We present analytic and numerical studies of laser plasma heating, which indicate that low convergence implosions should be possible with sufficient laser energy. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contra.

  5. On Paranorm Zweier -Convergent Sequence Spaces

    Directory of Open Access Journals (Sweden)

    Vakeel A. Khan

    2013-01-01

    Full Text Available In this paper, we introduce the paranorm Zweier -convergent sequence spaces , , and , a sequence of positive real numbers. We study some topological properties, prove the decomposition theorem, and study some inclusion relations on these spaces.

  6. (Crime Victims’ Compensation: The Emergence of Convergence

    Directory of Open Access Journals (Sweden)

    Renée S.B. Kool

    2014-07-01

    Full Text Available Crime victims’ compensation has become a major issue within Dutch criminal policy. Legal procedures have been subject to change, leading towards the convergence of tort law and criminal law. Such a convergence calls for a reflection (on the application of the core concepts of responsibility, accountability and liability. Moreover, the current pursuit of victims’ compensation affects procedural issues, specifically with regard to the issue of enforcement. Leaving aside the issue of the legitimacy of victims’ compensation, this convergence raises the question of how to preserve the delicate balance that flows from the use of the law as an instrument to preserve social order. The topical question is not whether convergence is occurring, but how we must deal with it in order to find a (new equilibrium between the public interest and the interest of the individual who has experienced a harmful wrong.

  7. Mediamorphosis: Analyzing the Convergence of Digital Media ...

    African Journals Online (AJOL)

    User

    2011-04-19

    Apr 19, 2011 ... ... Mediamorphosis, Convergence, Digital Media, African. Traditional Media, Media Coexistence and Media Evolution. Introduction. Mass Communication and media technologies started when Gutenberg invented the printing machine. Now, communication has gone through a tremendous transformation.

  8. Regional disparities and convergences in America

    Directory of Open Access Journals (Sweden)

    Petr Blížkovský

    2012-01-01

    Full Text Available This paper analyses the levels and trends of regional disparity and convergence in the two American macro-regions, NAFTA and MERCOSUR. In the case of NAFTA, 95 micro-regions were analysed (12 in Canada; 32 in Mexico; 51 states in the US. In MERCOSUR, the regions are represented by four countries (Argentina, Brazil, Paraguay and Uruguay. The analysis covers the period 2000–2008 (or rather 2000 to 2005 for Mexico. The regional disparities were calculated with the Gini coefficient based on nominal GDP, GDP per capita and GDP per capita PPS. Convergence analysis was done with the Disparity Range Coefficient (DRC, the Average Disparity Range Coefficient (ADRC, σ- convergence and β-convergence. The results of regional disparity were as follows. Based on the nominal GDP, it was at high levels in both macro-regions, with a Gini coefficient above 0.55. With the disparities calculated on GDP per capita, the level of regional disparity in both macro-regions was lower at 0.36 in NAFTA and 0.28 in MERCOSUR in 2000. Based on GDP per capita in PPP, the levels were lower than based on the GDP per capita analysis starting at 0.31 in NAFTA and 0.16 in MERCOSUR. The disparities further decreased by half in NAFTA while slightly increasing in MERSCOSUR. The convergence analysis results based on the DRC analysis showed that neither NAFTA nor MERCOSUR regions converged. The speed of divergence varied significantly. The disparities among the richest and poorest regions in GDP per capita increased 6.26 times more than the average GDP per capita in PPP in NAFTA as a whole. It was only 0.52 in MERCOSUR. The ADRC analysis also resulted in divergence trends for both macro-regions but with lower rates. Convergence calculated with the σ- convergence analysis confirmed that both macro-regions diverged. The divergence rate for NAFTA was 1.41% and for MERCOSUR 0.74. Calculated with the β-convergence analysis, the NAFTA region showed a status quo (convergence of 0.01% and a

  9. Convergence in Global Food Demand and Delivery

    OpenAIRE

    Regmi, Anita; Takeshima, Hiroyuki; Unnevehr, Laurian J.

    2008-01-01

    Using food expenditures and food sales data over 1990-2004, this report examines whether food consumption and delivery trends are converging across 47 high- and middle-income countries. Middle-income countries, such as China and Mexico, appear to be following trends in high-income countries, measured across several dimensions of food system growth and change. Convergence is apparent in most important food expenditure categories and in indicators of food system modernization such as supermarke...

  10. Impact of fixed-mobile convergence

    DEFF Research Database (Denmark)

    Pachnicke, Stephan; Andrus, Bogdan-Mihai; Autenrieth, Achim

    2016-01-01

    Fixed-Mobile Convergence (FMC) is a very trendy concept as it promises integration of the previously separated fixed access network and the mobile network. From this novel approach telecommunication operators expect significant cost savings and performance improvements. FMC can be separated into ...... of the next generation point-of-presence (NG-POP). In this article implications on the system architecture as well as structural and functional convergence topics will be discussed....

  11. Convergence of Copyright and Trademark Protection

    OpenAIRE

    Holub, Lukáš

    2016-01-01

    Convergence of Copyright and Trademark Protection Key Words: Copyright, Trademark, Protection, Convergence Abstract: The thesis analyzes the concept of copyright and trademark protection in Czech law and the consequences of their simultaneous operation. The aim is to determine whether the existing legislation responds the current trends and demands in our society, where business and arts are becoming interconnected and where the boundaries between those disciplines are blurred. Both protectio...

  12. Convergence and divergence in media: different perspectives

    OpenAIRE

    E. Appelgren

    2004-01-01

    A current issue in the media industry is coping with the effects of convergence. The concept of convergence is frequently used both in the academic field and within the media industry to denote the ongoing restructuring of media companies as well as to describe the latest developments in media forms, distribution, and consumption. However, there is currently no generally accepted definition of the concept. Depending on the context, the meaning and connotations vary. Some researchers suggest t...

  13. International Convergence on Geoscience Cyberinfrastructure

    Science.gov (United States)

    Allison, M. L.; Atkinson, R.; Arctur, D. K.; Cox, S.; Jackson, I.; Nativi, S.; Wyborn, L. A.

    2012-04-01

    There is growing international consensus on addressing the challenges to cyber(e)-infrastructure for the geosciences. These challenges include: Creating common standards and protocols; Engaging the vast number of distributed data resources; Establishing practices for recognition of and respect for intellectual property; Developing simple data and resource discovery and access systems; Building mechanisms to encourage development of web service tools and workflows for data analysis; Brokering the diverse disciplinary service buses; Creating sustainable business models for maintenance and evolution of information resources; Integrating the data management life-cycle into the practice of science. Efforts around the world are converging towards de facto creation of an integrated global digital data network for the geosciences based on common standards and protocols for data discovery and access, and a shared vision of distributed, web-based, open source interoperable data access and integration. Commonalities include use of Open Geospatial Consortium (OGC) and ISO specifications and standardized data interchange mechanisms. For multidisciplinarity, mediation, adaptation, and profiling services have been successfully introduced to leverage the geosciences standards which are commonly used by the different geoscience communities -introducing a brokering approach which extends the basic SOA archetype. Principal challenges are less technical than cultural, social, and organizational. Before we can make data interoperable, we must make people interoperable. These challenges are being met by increased coordination of development activities (technical, organizational, social) among leaders and practitioners in national and international efforts across the geosciences to foster commonalities across disparate networks. In doing so, we will 1) leverage and share resources, and developments, 2) facilitate and enhance emerging technical and structural advances, 3) promote

  14. Safety Basis Report

    International Nuclear Information System (INIS)

    R.J. Garrett

    2002-01-01

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities

  15. Safety Basis Report

    Energy Technology Data Exchange (ETDEWEB)

    R.J. Garrett

    2002-01-14

    As part of the internal Integrated Safety Management Assessment verification process, it was determined that there was a lack of documentation that summarizes the safety basis of the current Yucca Mountain Project (YMP) site characterization activities. It was noted that a safety basis would make it possible to establish a technically justifiable graded approach to the implementation of the requirements identified in the Standards/Requirements Identification Document. The Standards/Requirements Identification Documents commit a facility to compliance with specific requirements and, together with the hazard baseline documentation, provide a technical basis for ensuring that the public and workers are protected. This Safety Basis Report has been developed to establish and document the safety basis of the current site characterization activities, establish and document the hazard baseline, and provide the technical basis for identifying structures, systems, and components (SSCs) that perform functions necessary to protect the public, the worker, and the environment from hazards unique to the YMP site characterization activities. This technical basis for identifying SSCs serves as a grading process for the implementation of programs such as Conduct of Operations (DOE Order 5480.19) and the Suspect/Counterfeit Items Program. In addition, this report provides a consolidated summary of the hazards analyses processes developed to support the design, construction, and operation of the YMP site characterization facilities and, therefore, provides a tool for evaluating the safety impacts of changes to the design and operation of the YMP site characterization activities.

  16. Diffusion Patterns in Convergence among High-Technology Industries: A Co-Occurrence-Based Analysis of Newspaper Article Data

    Directory of Open Access Journals (Sweden)

    Hyeokseong Lee

    2016-10-01

    Full Text Available Firms in high-technology industries have faced great technological and market uncertainty and volatility in the past few decades. In order to be competitive and sustainable in this environment, firms have been pursuing technological innovation, product differentiation, vertical integration, and alliances, which eventually drive industry convergence, defined as the process of blurring boundaries between previously distinct industries. Although industry convergence has greatly affected industrial structure and the economy, little research has investigated this phenomenon, especially its diffusion patterns; thus, it is still unclear which industries are converging more rapidly or have a higher potential for convergence. This paper explores these issues by investigating industry convergence in U.S. high-technology industries, using a large set of newspaper articles from 1987 to 2012. We perform a co-occurrence-based analysis to obtain information on industry convergence and estimate its diffusion patterns using an internal-influence logistic model. We find heterogeneous diffusion patterns, depending on convergent-industry pairs and their wide dispersion. In addition, we find that the potential degree of industry convergence is significantly negatively associated with its growth rate, which indicates that a great deal of time will be required for industry convergence between high-technology industries with this high potential to achieve a high degree of convergence.

  17. Fixing convergence of Gaussian belief propagation

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Jason K [Los Alamos National Laboratory; Bickson, Danny [IBM RESEARCH LAB; Dolev, Danny [HEBREW UNIV

    2009-01-01

    Gaussian belief propagation (GaBP) is an iterative message-passing algorithm for inference in Gaussian graphical models. It is known that when GaBP converges it converges to the correct MAP estimate of the Gaussian random vector and simple sufficient conditions for its convergence have been established. In this paper we develop a double-loop algorithm for forcing convergence of GaBP. Our method computes the correct MAP estimate even in cases where standard GaBP would not have converged. We further extend this construction to compute least-squares solutions of over-constrained linear systems. We believe that our construction has numerous applications, since the GaBP algorithm is linked to solution of linear systems of equations, which is a fundamental problem in computer science and engineering. As a case study, we discuss the linear detection problem. We show that using our new construction, we are able to force convergence of Montanari's linear detection algorithm, in cases where it would originally fail. As a consequence, we are able to increase significantly the number of users that can transmit concurrently.

  18. ANALYSIS OF CONVERGENCE WITHIN THE EUROPEAN UNION SIGMA AND BETA CONVERGENCE

    Directory of Open Access Journals (Sweden)

    Begu Liviu-Stelian

    2010-12-01

    Full Text Available Real convergence study began with the development of neoclassical models of growth and especially with the passage of econometric applications of these models. In this paper we present applications of indicators and patterns of convergence on the example of European Union member countries and some current economic impact assessments on European convergence process. This analysis is based on the estimated a- and b convergence and on Markov chains. The study deals with the economic convergence of the European countries and especially the convergence of the EU countries, including Romania. In the end of the study presents several economic scenarios for a faster and easier exit from the current crisis in Romania.

  19. Optimality Functions and Lopsided Convergence

    Science.gov (United States)

    2015-03-16

    differentiable in η. Consequently, for a given φ : IRn×IRn → IR, Lipschitz continuously differentiable on bounded sets, the function f : H → IR defined...for η ∈ Hν , where F ν(η, η̄) = ⟨∇fν(η), η̄ − η⟩H + 1 2 ∥η̄ − η∥2H, for η, η̄ ∈ Hν , is an optimality function of fν : Hν → IR, where the Lipschitz ...Optimality Functions and Lopsided Convergence∗ Johannes O. Royset Roger J-B Wets Operations Research Department Department of Mathematics Naval

  20. Authorization basis requirements comparison report

    International Nuclear Information System (INIS)

    Brantley, W.M.

    1997-01-01

    The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation

  1. Authorization basis requirements comparison report

    Energy Technology Data Exchange (ETDEWEB)

    Brantley, W.M.

    1997-08-18

    The TWRS Authorization Basis (AB) consists of a set of documents identified by TWRS management with the concurrence of DOE-RL. Upon implementation of the TWRS Basis for Interim Operation (BIO) and Technical Safety Requirements (TSRs), the AB list will be revised to include the BIO and TSRs. Some documents that currently form part of the AB will be removed from the list. This SD identifies each - requirement from those documents, and recommends a disposition for each to ensure that necessary requirements are retained when the AB is revised to incorporate the BIO and TSRs. This SD also identifies documents that will remain part of the AB after the BIO and TSRs are implemented. This document does not change the AB, but provides guidance for the preparation of change documentation.

  2. Probing community nurses' professional basis

    DEFF Research Database (Denmark)

    Schaarup, Clara; Pape-Haugaard, Louise; Jensen, Merete Hartun

    2017-01-01

    Complicated and long-lasting wound care of diabetic foot ulcers are moving from specialists in wound care at hospitals towards community nurses without specialist diabetic foot ulcer wound care knowledge. The aim of the study is to elucidate community nurses' professional basis for treating...... diabetic foot ulcers. A situational case study design was adopted in an archetypical Danish community nursing setting. Experience is a crucial component in the community nurses' professional basis for treating diabetic foot ulcers. Peer-to-peer training is the prevailing way to learn about diabetic foot...... ulcer, however, this contributes to the risk of low evidence-based practice. Finally, a frequent behaviour among the community nurses is to consult colleagues before treating the diabetic foot ulcers....

  3. Local convergence of a fifth convergence order method in Banach space

    Directory of Open Access Journals (Sweden)

    Ioannis K. Argyros

    2017-07-01

    Full Text Available We provide a local convergence analysis for a fifth convergence order method to find a solution of a nonlinear equation in a Banach space. In our paper the sufficient convergence conditions involve only hypotheses on the first Fréchet-derivative. Previous works use conditions reaching up to the fourth Fréchet-derivative. This way, the applicability of these methods is extended under weaker conditions and less computational cost for the Lipschitz constants appearing in the convergence analysis. Numerical examples are also given in this paper.

  4. Electrical Energy Harvesting from Thermal Energy with Converged Infrared Light

    Science.gov (United States)

    Goh, S. Y.; Kok, S. L.

    2017-06-01

    Photovoltaics (PV) cell is a common energy harvester that had been used to harvest solar energy and convert it into electrical energy. However, the vast energy from the spectrum of sunlight is not fully harvested. Therefore, thermoelectric (TE) module that harvest electrical energy from heat is being proposed in this paper. Generally, the part of the sunlight spectrum that induce heat is in the spectrum band of infrared (IR). For the experimental set-up in this paper, infrared (IR) light bulb was being used to simulate the IR spectrum band of the sunlight. In order to maximize the heat energy collection, a convex lens was being used to converge the IR light and therefore focused the heat on an aluminium sheet and heat sink which was placed on top of the hot side of the TE module. The distance between convex lens and IR light bulb is varying in between 10cm and 55cm and the reading was taken at an interval of 5cm. Firstly, the temperature of the IR light and converged IR light were recorded and plotted in graph. The graph showed that the temperature of the converged IR light bulb is higher than the IR light bulb. Lastly, the voltage and power output of the TE module with different heat source was compared. The output voltage and power of the TE module increased inverse proportional to the distance between IR light bulb and TE module.

  5. Convergent Evolution of Health Information Management and Health Informatics

    Science.gov (United States)

    Gibson, C. J.; Abrams, K.

    2015-01-01

    Summary Clearly defined boundaries are disappearing among the activities, sources, and uses of health care data and information managed by health information management (HIM) and health informatics (HI) professionals. Definitions of the professional domains and scopes of practice for HIM and HI are converging with the proliferation of information and communication technologies in health care settings. Convergence is changing both the roles that HIM and HI professionals serve in their organizations as well as the competencies necessary for training future professionals. Many of these changes suggest a blurring of roles and responsibilities with increasingly overlapping curricula, job descriptions, and research agendas. Blurred lines in a highly competitive market create confusion for students and employers. In this essay, we provide some perspective on the changing landscape and suggest a course for the future. First we review the evolving definitions of HIM and HI. We next compare the current domains and competencies, review the characteristics as well as the education and credentialing of both disciplines, and examine areas of convergence. Given the current state, we suggest a path forward to strengthen the contributions HIM and HI professionals and educators make to the evolving health care environment. PMID:25848421

  6. Estimation of the convergence order of rigorous coupled-wave analysis for OCD metrology

    Science.gov (United States)

    Ma, Yuan; Liu, Shiyuan; Chen, Xiuguo; Zhang, Chuanwei

    2011-12-01

    In most cases of optical critical dimension (OCD) metrology, when applying rigorous coupled-wave analysis (RCWA) to optical modeling, a high order of Fourier harmonics is usually set up to guarantee the convergence of the final results. However, the total number of floating point operations grows dramatically as the truncation order increases. Therefore, it is critical to choose an appropriate order to obtain high computational efficiency without losing much accuracy in the meantime. In this paper, the convergence order associated with the structural and optical parameters has been estimated through simulation. The results indicate that the convergence order is linear with the period of the sample when fixing the other parameters, both for planar diffraction and conical diffraction. The illuminated wavelength also affects the convergence of a final result. With further investigations concentrated on the ratio of illuminated wavelength to period, it is discovered that the convergence order decreases with the growth of the ratio, and when the ratio is fixed, convergence order jumps slightly, especially in a specific range of wavelength. This characteristic could be applied to estimate the optimum convergence order of given samples to obtain high computational efficiency.

  7. RISK MANAGEMENT - AT THE CONVERGENCE BETWEEN PRUDENCE AND CONTINUITY, A BASIS FOR AN EFFICIENT GOVERNANCE

    OpenAIRE

    Gabriela-Geanina, TUDOSE; Grazia-Oana, PETROIANU

    2014-01-01

    The accountancy principles are sine qua non for a faithful image, nevertheless when it is about evaluation, accountancy is considered a source of uncertainty. The principle of being prudent is the pillar of accountancy having a view to protect the invested capital, although under the conditions of organizations development and of the desire to better results, which inevitably implies risk, this would infringe initiatives and change. Even more, prudence offers a continuity in organization acti...

  8. Molecular basis for convergent evolution of glutamate recognition by pentameric ligand-gated ion channels

    DEFF Research Database (Denmark)

    Lynagh, Timothy; Beech, Robin N.; Lalande, Maryline J.

    2015-01-01

    that glutamate recognition requires an arginine residue in the base of the binding site, which originated at least three distinct times according to phylogenetic analysis. Most remarkably, the arginine emerged on the principal face of the binding site in the Lophotrochozoan lineage, but 65 amino acids upstream......Glutamate is an indispensable neurotransmitter, triggering postsynaptic signals upon recognition by postsynaptic receptors. We questioned the phylogenetic position and the molecular details of when and where glutamate recognition arose in the glutamate-gated chloride channels. Experiments revealed......, on the complementary face, in the Ecdysozoan lineage. This combined experimental and computational approach throws new light on the evolution of synaptic signalling....

  9. RISK MANAGEMENT - AT THE CONVERGENCE BETWEEN PRUDENCE AND CONTINUITY, A BASIS FOR AN EFFICIENT GOVERNANCE

    Directory of Open Access Journals (Sweden)

    Gabriela-Geanina, TUDOSE

    2014-11-01

    Full Text Available The accountancy principles are sine qua non for a faithful image, nevertheless when it is about evaluation, accountancy is considered a source of uncertainty. The principle of being prudent is the pillar of accountancy having a view to protect the invested capital, although under the conditions of organizations development and of the desire to better results, which inevitably implies risk, this would infringe initiatives and change. Even more, prudence offers a continuity in organization activity, becoming accountancy fundamentals in the principles of corporation governance, the organization management respectively, by accepting the benefits of risk management, of financial management and internal control under the monitor of internal audit. The activity continuity is not only an accountancy principle but also an absolutely necessary element to quarantee the financial information. The principle of continuity also confers the accountancy science a provisional role because it extends its action from a simple elaboration of financial statements to the assurance of financial information to prevent difficulties, the finding and removal of risk and offering the necessary factors for an efficient provisional management. A good governance within a company reduces risks, increases performance, opens the way to financial markets, improves the marketing capacity for goods and services, the management style, shows transparency and social responsability.

  10. Possibilities for global governance of converging technologies

    International Nuclear Information System (INIS)

    Roco, Mihail C.

    2008-01-01

    The convergence of nanotechnology, modern biology, the digital revolution and cognitive sciences will bring about tremendous improvements in transformative tools, generate new products and services, enable opportunities to meet and enhance human potential and social achievements, and in time reshape societal relationships. This paper focuses on the progress made in governance of such converging, emerging technologies and suggests possibilities for a global approach. Specifically, this paper suggests creating a multidisciplinary forum or a consultative coordinating group with members from various countries to address globally governance of converging, emerging technologies. The proposed framework for governance of converging technologies calls for four key functions: supporting the transformative impact of the new technologies; advancing responsible development that includes health, safety and ethical concerns; encouraging national and global partnerships; and establishing commitments to long-term planning and investments centered on human development. Principles of good governance guiding these functions include participation of all those who are forging or affected by the new technologies, transparency of governance strategies, responsibility of each participating stakeholder, and effective strategic planning. Introduction and management of converging technologies must be done with respect for immediate concerns, such as privacy, access to medical advancements, and potential human health effects. At the same time, introduction and management should also be done with respect for longer-term concerns, such as preserving human integrity, dignity and welfare. The suggested governance functions apply to four levels of governance: (a) adapting existing regulations and organizations; (b) establishing new programs, regulations and organizations specifically to handle converging technologies; (c) building capacity for addressing these issues into national policies and

  11. Possibilities for global governance of converging technologies

    Science.gov (United States)

    Roco, Mihail C.

    2008-01-01

    The convergence of nanotechnology, modern biology, the digital revolution and cognitive sciences will bring about tremendous improvements in transformative tools, generate new products and services, enable opportunities to meet and enhance human potential and social achievements, and in time reshape societal relationships. This paper focuses on the progress made in governance of such converging, emerging technologies and suggests possibilities for a global approach. Specifically, this paper suggests creating a multidisciplinary forum or a consultative coordinating group with members from various countries to address globally governance of converging, emerging technologies. The proposed framework for governance of converging technologies calls for four key functions: supporting the transformative impact of the new technologies; advancing responsible development that includes health, safety and ethical concerns; encouraging national and global partnerships; and establishing commitments to long-term planning and investments centered on human development. Principles of good governance guiding these functions include participation of all those who are forging or affected by the new technologies, transparency of governance strategies, responsibility of each participating stakeholder, and effective strategic planning. Introduction and management of converging technologies must be done with respect for immediate concerns, such as privacy, access to medical advancements, and potential human health effects. At the same time, introduction and management should also be done with respect for longer-term concerns, such as preserving human integrity, dignity and welfare. The suggested governance functions apply to four levels of governance: (a) adapting existing regulations and organizations; (b) establishing new programs, regulations and organizations specifically to handle converging technologies; (c) building capacity for addressing these issues into national policies and

  12. Possibilities for global governance of converging technologies

    Energy Technology Data Exchange (ETDEWEB)

    Roco, Mihail C. [National Science Foundation (NSF) (United States)], E-mail: mroco@nsf.gov

    2008-01-15

    The convergence of nanotechnology, modern biology, the digital revolution and cognitive sciences will bring about tremendous improvements in transformative tools, generate new products and services, enable opportunities to meet and enhance human potential and social achievements, and in time reshape societal relationships. This paper focuses on the progress made in governance of such converging, emerging technologies and suggests possibilities for a global approach. Specifically, this paper suggests creating a multidisciplinary forum or a consultative coordinating group with members from various countries to address globally governance of converging, emerging technologies. The proposed framework for governance of converging technologies calls for four key functions: supporting the transformative impact of the new technologies; advancing responsible development that includes health, safety and ethical concerns; encouraging national and global partnerships; and establishing commitments to long-term planning and investments centered on human development. Principles of good governance guiding these functions include participation of all those who are forging or affected by the new technologies, transparency of governance strategies, responsibility of each participating stakeholder, and effective strategic planning. Introduction and management of converging technologies must be done with respect for immediate concerns, such as privacy, access to medical advancements, and potential human health effects. At the same time, introduction and management should also be done with respect for longer-term concerns, such as preserving human integrity, dignity and welfare. The suggested governance functions apply to four levels of governance: (a) adapting existing regulations and organizations; (b) establishing new programs, regulations and organizations specifically to handle converging technologies; (c) building capacity for addressing these issues into national policies and

  13. Discrete-ordinates quadrature sets based on linear discontinuous finite elements

    International Nuclear Information System (INIS)

    Jarrell, Joshua J.; Adams, Marvin L.

    2011-01-01

    We describe new quadrature sets based on linear discontinuous nite element (LDFE) basis functions de ned on the unit sphere. We describe the construction of these sets, demonstrate the accuracy with which they integrate polynomials in the direction cosines, and demonstrate their performance on a set of test problems. We develop the new quadrature sets by dividing the faces of a regular octahedron into equilateral triangles and projecting these onto 'spherical triangles' on the surface of the unit sphere. We choose four quadrature points per triangle and de ne LDFE interpolating basis functions in the direction cosines. A quadrature point's weight is the integral of its basis function over its triangle. Variations in the locations of the four points produce variations in the quadrature sets. The equilateral triangles can be subdivided recursively to create ner quadrature sets, including locally re ned sets that are suitable for use in adaptive algorithms. We analyze a simple one-cell problem and a more complex skewed-duct problem and compare our LDFE quadrature sets to those normally used in the neutral particle discrete-ordinate eld such as level symmetric, Gauss- Chebyshev, and Quadruple Range (QR) sets. The LDFE and QR sets show fourth-order convergence in the simple problem, while the other sets exhibit second or lower order. The LDFE sets exhibit more accurate solutions for the scalar flux in both problems and are not limited by mathematical complexity or by negativity of the discrete-ordinate weights. The same is true for results from other test problems that are not shown here. We conclude that the new LDFE quadrature sets are a promising option for discrete-ordinates transport calculations. However, we note that further studies are needed, especially in problems with highly anisotropic scattering, before the utility of these sets is fully determined. (author)

  14. WiMAX-WiFi convergence with OFDM bridge

    Science.gov (United States)

    Al-Sherbaz, Ali; Adams, Chris; Jassim, Sabah

    2009-05-01

    Nowadays, Wireless and mobile communications technologies are the most important areas, which are rapidly expanding either in horizontal or vertical directions. WiMAX is trying to compete with WiFi in coverage and data rate, while the inexpensive WiFi still very popular in both personal and business use. Efficient bandwidth usage, Multi-Standard convergence and Wireless Mesh Networks (WMN) are the main vertical tends in the wireless world. WiMAX-WiFi convergence as an ideal technology that provides the best of both worlds: WiMAX new features and the low cost of the WiFi. In order to create a heterogeneous network environment, differences between the two technologies have been investigated and resolved. In the Multi-Carrier WiMAX-WiFi Convergence, the mismatch between the fixed WiMAXOFDM (Nfft=256) and the WiFi-OFDM (Nfft=64) has been confirmed as a physical layer issue that will never be solved as MAC layer problem; therefore the current proposal is how to build what we called the "Convergence-Bridge". This bridge is like an extra thin layer, which is responsible for harmonizing the mismatch. For the WiFi-OFDM physical layer, the paper has selected the IEEE 802.11n OFDM standard while it is being developed. The proposal does not suggest changing the standard itself but modifying some functions to be configurable. The IEEE 802.11 standard has fixed the configurations for WiFi mode only, while our proposal is to set up these functions for WiFi and WiMAX modes.

  15. A theoretical framework for convergence and continuous dependence of estimates in inverse problems for distributed parameter systems

    Science.gov (United States)

    Banks, H. T.; Ito, K.

    1988-01-01

    Numerical techniques for parameter identification in distributed-parameter systems are developed analytically. A general convergence and stability framework (for continuous dependence on observations) is derived for first-order systems on the basis of (1) a weak formulation in terms of sesquilinear forms and (2) the resolvent convergence form of the Trotter-Kato approximation. The extension of this framework to second-order systems is considered.

  16. Growth and convergence in a two-region model

    DEFF Research Database (Denmark)

    Funke, Michael; Strulik, Holger

    2005-01-01

    The paper discusses the impact and implications of Korean unification by setting up a two-region endogenous growth model. The numerical solutions are based on the formal analytical model, and have been calibrated so that they reflect the observed features of the North and South Korean economies....... The numerical solutions provide evidence about the speed of convergence and the large amount of interregional transfers that are required to make the North Korean economy economically viable. We also model the impact of foreign aid, migration and borrowing abroad for the transition process...

  17. Convergence facilitating transdisciplinary integration of life sciences, physical sciences, engineering, and beyond

    CERN Document Server

    2014-01-01

    Convergence of the life sciences with fields including physical, chemical, mathematical, computational, engineering, and social sciences is a key strategy to tackle complex challenges and achieve new and innovative solutions. However, institutions face a lack of guidance on how to establish effective programs, what challenges they are likely to encounter, and what strategies other organizations have used to address the issues that arise. This advice is needed to harness the excitement generated by the concept of convergence and channel it into the policies, structures, and networks that will enable it to realize its goals. Convergence investigates examples of organizations that have established mechanisms to support convergent research. This report discusses details of current programs, how organizations have chosen to measure success, and what has worked and not worked in varied settings. The report summarizes the lessons learned and provides organizations with strategies to tackle practical needs and imple...

  18. Gene Acquisition Convergence between Entomopoxviruses and Baculoviruses

    Directory of Open Access Journals (Sweden)

    Julien Thézé

    2015-04-01

    Full Text Available Organisms from diverse phylogenetic origins can thrive within the same ecological niches. They might be induced to evolve convergent adaptations in response to a similar landscape of selective pressures. Their genomes should bear the signature of this process. The study of unrelated virus lineages infecting the same host panels guarantees a clear identification of phyletically independent convergent adaptation. Here, we investigate the evolutionary history of genes in the accessory genome shared by unrelated insect large dsDNA viruses: the entomopoxviruses (EPVs, Poxviridae and the baculoviruses (BVs. EPVs and BVs have overlapping ecological niches and have independently evolved similar infection processes. They are, in theory, subjected to the same selective pressures from their host’s immune responses. Their accessory genomes might, therefore, bear analogous genomic signatures of convergent adaption and could point out key genomic mechanisms of adaptation hitherto undetected in viruses. We uncovered 32 homologous, yet independent acquisitions of genes originating from insect hosts, different eukaryotes, bacteria and viruses. We showed different evolutionary levels of gene acquisition convergence in these viruses, underlining a continuous evolutionary process. We found both recent and ancient gene acquisitions possibly involved to the adaptation to both specific and distantly related hosts. Multidirectional and multipartite gene exchange networks appear to constantly drive exogenous gene assimilations, bringing key adaptive innovations and shaping the life histories of large DNA viruses. This evolutionary process might lead to genome level adaptive convergence.

  19. On continuous convergence and epi-convergence of random functions. Part I: Theory and relations

    Czech Academy of Sciences Publication Activity Database

    Vogel, S.; Lachout, Petr

    2003-01-01

    Roč. 39, č. 1 (2003), s. 75-98 ISSN 0023-5954 R&D Projects: GA ČR GA201/02/0621 Institutional research plan: CEZ:AV0Z1075907 Keywords : epi-convergence * continuous convergence * stochastic programming Subject RIV: BA - General Mathematics Impact factor: 0.319, year: 2003

  20. On continuous convergence and epi-convergence of random functions. Part II: Sufficient conditions and applications

    Czech Academy of Sciences Publication Activity Database

    Vogel, S.; Lachout, Petr

    2003-01-01

    Roč. 39, č. 1 (2003), s. 99-118 ISSN 0023-5954 R&D Projects: GA ČR GA201/02/0621 Institutional research plan: CEZ:AV0Z1075907 Keywords : epi-convergence * continuous convergence * stability Subject RIV: BA - General Mathematics Impact factor: 0.319, year: 2003

  1. Radial basis function neural network for power system load-flow

    International Nuclear Information System (INIS)

    Karami, A.; Mohammadi, M.S.

    2008-01-01

    This paper presents a method for solving the load-flow problem of the electric power systems using radial basis function (RBF) neural network with a fast hybrid training method. The main idea is that some operating conditions (values) are needed to solve the set of non-linear algebraic equations of load-flow by employing an iterative numerical technique. Therefore, we may view the outputs of a load-flow program as functions of the operating conditions. Indeed, we are faced with a function approximation problem and this can be done by an RBF neural network. The proposed approach has been successfully applied to the 10-machine and 39-bus New England test system. In addition, this method has been compared with that of a multi-layer perceptron (MLP) neural network model. The simulation results show that the RBF neural network is a simpler method to implement and requires less training time to converge than the MLP neural network. (author)

  2. CLOPW; a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It

  3. Quantum mechanic study of basis set effect on NMR chemical ...

    African Journals Online (AJOL)

    Amino Acids can be defined separately by the unique characteristic rendered to each amino acid molecule as a result of the varying reactive abilities of their side chains. Structural analysis is performed using ab initio calculations in GAUSSIAN 98 program. The behavior of every atom as well as that of molecular fragments ...

  4. Plurality or convergence in sustainability reporting standards?

    Directory of Open Access Journals (Sweden)

    Nadia Albu

    2013-11-01

    Full Text Available Over the last years an increasing number of companies issued Corporate Social Responsibility (CSR or Sustainability Reports to complement their traditional financial reporting. Companies use various sustainability reporting standards or develop their own reporting frameworks starting from the existing ones. This variation of practices pointed out by empirical research raises questions about the quality and comparability of sustainability reporting, its role in the sustainable development, and also about the suitability of accepting the plurality of reporting frameworks or the need for convergence. This study aims to investigate the issues of plurality and convergence in sustainability reporting standards, by mobilizing the discourses on regulation and the case of a group of companies in the IT industry in order to shed some light on the current challenges in this area. We frame a discussion on the opportunities and pitfalls of convergence in sustainability reporting regulations and contribute to a better understanding of this issue by academics, preparers, users and standard setters

  5. Modes of Convergence for Term Graph Rewriting

    DEFF Research Database (Denmark)

    Bahr, Patrick

    2011-01-01

    Term graph rewriting provides a simple mechanism to finitely represent restricted forms of infinitary term rewriting. The correspondence between infinitary term rewriting and term graph rewriting has been studied to some extent. However, this endeavour is impaired by the lack of an appropriate...... counterpart of infinitary rewriting on the side of term graphs. We aim to fill this gap by devising two modes of convergence based on a partial order resp. a metric on term graphs. The thus obtained structures generalise corresponding modes of convergence that are usually studied in infinitary term rewriting....... We argue that this yields a common framework in which both term rewriting and term graph rewriting can be studied. In order to substantiate our claim, we compare convergence on term graphs and on terms. In particular, we show that the resulting infinitary calculi of term graph rewriting exhibit...

  6. Filamentation of a converging heavy ion beam

    International Nuclear Information System (INIS)

    Lee, E.P.; Buchanan, H.L.; Rosenbluth, M.N.

    1980-01-01

    A major concern in the use of heavy ion beams as igniters in pellet fusion systems is the vulnerability of the beam to the transverse flamentation instability. The undesirable consequence of this mode is the transverse heating of the beam to the extent that convergence on the pellet becomes impossible. This work considers the case of a beam injected into a gas filled reactor vessel, where finite pulse length and propagation distance play an important role in limiting growth. Two geometries are analyzed: a nonconverging case where the radius at injection is nearly equal to the desired radius at the pellet, and a converging case in which the injection radius is large and the beam is pre-focused to converge at the target. It is found that a cold beam will be severely disrupted if the product of the magnetic plasma frequency and the propagation distance is much larger than unity

  7. Mnemonic convergence in the human hippocampus.

    Science.gov (United States)

    Backus, Alexander R; Bosch, Sander E; Ekman, Matthias; Grabovetsky, Alejandro Vicente; Doeller, Christian F

    2016-06-21

    The ability to form associations between a multitude of events is the hallmark of episodic memory. Computational models have espoused the importance of the hippocampus as convergence zone, binding different aspects of an episode into a coherent representation, by integrating information from multiple brain regions. However, evidence for this long-held hypothesis is limited, since previous work has largely focused on representational and network properties of the hippocampus in isolation. Here we identify the hippocampus as mnemonic convergence zone, using a combination of multivariate pattern and graph-theoretical network analyses of functional magnetic resonance imaging data from humans performing an associative memory task. We observe overlap of conjunctive coding and hub-like network attributes in the hippocampus. These results provide evidence for mnemonic convergence in the hippocampus, underlying the integration of distributed information into episodic memory representations.

  8. Well-Tempered Metadynamics Converges Asymptotically

    Science.gov (United States)

    Dama, James F.; Parrinello, Michele; Voth, Gregory A.

    2014-06-01

    Metadynamics is a versatile and capable enhanced sampling method for the computational study of soft matter materials and biomolecular systems. However, over a decade of application and several attempts to give this adaptive umbrella sampling method a firm theoretical grounding prove that a rigorous convergence analysis is elusive. This Letter describes such an analysis, demonstrating that well-tempered metadynamics converges to the final state it was designed to reach and, therefore, that the simple formulas currently used to interpret the final converged state of tempered metadynamics are correct and exact. The results do not rely on any assumption that the collective variable dynamics are effectively Brownian or any idealizations of the hill deposition function; instead, they suggest new, more permissive criteria for the method to be well behaved. The results apply to tempered metadynamics with or without adaptive Gaussians or boundary corrections and whether the bias is stored approximately on a grid or exactly.

  9. International Accounting Convergences Related to EU Admitance

    Directory of Open Access Journals (Sweden)

    Niculae Feleaga

    2006-05-01

    Full Text Available Starting from January 1, 2005, member countries of the European Union began the obligatory or optional application of the international standards IAS/IFRS for consolidated accounts, what means a revolution in financial reporting of the enterprises. In regards to the individual accounts (generally based on the national book-keeping standards these will converge gradually to referential international book-keeper on short and medium term. At the world level the process which dominates the accounting systems is the convergence between american and international reference system, followed immediatly more or less by the convergence between national accounting systems and the international one. Where Romania and its specialists are situated confronting this process? A reflection subject which finalises this article.

  10. Science and technology convergence: with emphasis for nanotechnology-inspired convergence

    International Nuclear Information System (INIS)

    Bainbridge, William S.; Roco, Mihail C.

    2016-01-01

    Convergence offers a new universe of discovery, innovation, and application opportunities through specific theories, principles, and methods to be implemented in research, education, production, and other societal activities. Using a holistic approach with shared goals, convergence seeks to transcend existing human limitations to achieve improved conditions for work, learning, aging, physical, and cognitive wellness. This paper outlines ten key theories that offer complementary perspectives on this complex dynamic. Principles and methods are proposed to facilitate and enhance science and technology convergence. Several convergence success stories in the first part of the 21st century—including nanotechnology and other emerging technologies—are discussed in parallel with case studies focused on the future. The formulation of relevant theories, principles, and methods aims at establishing the convergence science.

  11. Science and technology convergence: with emphasis for nanotechnology-inspired convergence

    Energy Technology Data Exchange (ETDEWEB)

    Bainbridge, William S.; Roco, Mihail C., E-mail: mroco@nsf.gov [National Science Foundation (United States)

    2016-07-15

    Convergence offers a new universe of discovery, innovation, and application opportunities through specific theories, principles, and methods to be implemented in research, education, production, and other societal activities. Using a holistic approach with shared goals, convergence seeks to transcend existing human limitations to achieve improved conditions for work, learning, aging, physical, and cognitive wellness. This paper outlines ten key theories that offer complementary perspectives on this complex dynamic. Principles and methods are proposed to facilitate and enhance science and technology convergence. Several convergence success stories in the first part of the 21st century—including nanotechnology and other emerging technologies—are discussed in parallel with case studies focused on the future. The formulation of relevant theories, principles, and methods aims at establishing the convergence science.

  12. Science and technology convergence: with emphasis for nanotechnology-inspired convergence

    Science.gov (United States)

    Bainbridge, William S.; Roco, Mihail C.

    2016-07-01

    Convergence offers a new universe of discovery, innovation, and application opportunities through specific theories, principles, and methods to be implemented in research, education, production, and other societal activities. Using a holistic approach with shared goals, convergence seeks to transcend existing human limitations to achieve improved conditions for work, learning, aging, physical, and cognitive wellness. This paper outlines ten key theories that offer complementary perspectives on this complex dynamic. Principles and methods are proposed to facilitate and enhance science and technology convergence. Several convergence success stories in the first part of the 21st century—including nanotechnology and other emerging technologies—are discussed in parallel with case studies focused on the future. The formulation of relevant theories, principles, and methods aims at establishing the convergence science.

  13. Compactness with respect to a convergence structure | Šlapal ...

    African Journals Online (AJOL)

    A convergence structure for a category is given by determining convergent nets and their limits for each object of this category under validity of some basic convergence axioms. The nets considered are obtained as a categorical generalization of the usual nets. A convergence structure for a category induces, under some ...

  14. Order convergence structure on C(X) | Anguelov | Quaestiones ...

    African Journals Online (AJOL)

    This paper brings together three concepts which have not been related so far, namely, the concept of order convergence, the concept of convergence space and the concept of Hausdorff continuous functions. The order convergence on a poset P, which is generally not a topological convergence, can be studied through the ...

  15. Specialisation and Convergence in European Regions

    Directory of Open Access Journals (Sweden)

    Enrico Marelli

    2007-09-01

    Full Text Available The purpose of this paper was to analyze specialization and convergence of European countries and regions, within the framework of integration in the EU. This is important not only for long-term real convergence processes, but also for a proper functioning of the monetary union (in the line of research on the OCA's criteria, asymmetry of shocks and synchronization of business cycles. The position of new member states is particularly delicate, also considering the forthcoming adoption of the euro by some of them. As indicated by the EU Treaty, economic growth should be balanced with economic and social cohesion that includes a careful consideration of regional disparities. Our empirical investigation focuses on the regions of EU25, further broken up into other relevant groupings (EU15, EMU, and the new members' EU10 group, over the period from 1980 (or 1990 for EU10 to 2005. This paper considers a rather fine regional disaggregation (NUTS-2 level, counting 250 regions. The analysis of different indices of specialisation point to a prevalent increase of homogeneity of sector structures across European regions, although in some cases (especially in the industrial sector and in some services specialisation has increased. For convergence, a sigma convergence's analysis confirms a reduction of disparities, both at a country and regional level. However, a trade-off between fast national growth and internal distribution has emerged in the early stages of development, as in the case of new members. Moreover, beta convergence has also been established - regarding per capita income, employment and productivity - for almost all territorial aggregates (excluding the new members since 1999. The addition of structural variables, following a beta-conditional approach, indicates a positive role for services and a negative impact of agriculture. Finally, some preliminary results have been obtained by the innovative inclusion of specialisation indices within

  16. High-order Div- and Quasi Curl-Conforming Basis Functions for Calderón Multiplicative Preconditioning of the EFIE

    KAUST Repository

    Valdes, Felipe

    2011-04-01

    A new high-order Calderón multiplicative preconditioner (HO-CMP) for the electric field integral equation (EFIE) is presented. In contrast to previous CMPs, the proposed preconditioner allows for high-order surface representations and current expansions by using a novel set of high-order quasi curl-conforming basis functions. Like its predecessors, the HO-CMP can be seamlessly integrated into existing EFIE codes. Numerical results demonstrate that the linear systems of equations obtained using the proposed HO-CMP converge rapidly, regardless of the mesh density and of the order of the current expansion. © 2006 IEEE.

  17. Convergence of Hybrid Space Mapping Algorithms

    DEFF Research Database (Denmark)

    Madsen, Kaj; Søndergaard, Jacob

    2004-01-01

    may be poor, or the method may even fail to converge to a stationary point. We consider a convex combination of the space mapping technique with a classical optimization technique. The function to be optimized has the form \\$H \\$\\backslash\\$circ f\\$ where \\$H: \\$\\backslash\\$dR\\^m \\$\\backslash......\\$mapsto \\$\\backslash\\$dR\\$ is convex and \\$f: \\$\\backslash\\$dR\\^n \\$\\backslash\\$mapsto \\$\\backslash\\$dR\\^m\\$ is smooth. Experience indicates that the combined method maintains the initial efficiency of the space mapping technique. We prove that the global convergence property of the classical technique is also...

  18. A Grand Gender Convergence: Its Last Chapter

    OpenAIRE

    Claudia Goldin

    2014-01-01

    The converging roles of men and women are among the grandest advances in society and the economy in the last century. These aspects of the grand gender convergence are figurative chapters in a history of gender roles. But what must the "last" chapter contain for there to be equality in the labor market? The answer may come as a surprise. The solution does not (necessarily) have to involve government intervention and it need not make men more responsible in the home (although that wouldn't hur...

  19. Nanotechnologies, technologies converging and potential biomedical applications

    International Nuclear Information System (INIS)

    Capuano, Vincenzo

    2005-01-01

    The applications of nanotechnology to biology and medicine appear really promising far diagnostics, for various therapeutic approaches and in medical instrumentations. The growing synergism among nanotechnology, biotechnology, information technology and cognitive sciences, their convergence (NBIC) from the nano scale, could involve on next decades great changes in medicine, from a reactive to a predictive and preventive approach. It is expected that NBIC converging technologies could achieve tremendous improvements in human abilities and enhance societal achievements. It appears therefore necessary a careful assessment of related social and ethical implications, in the framework of a constant dialogue between science and society [it

  20. Reaction diffusion equations and quadratic convergence

    Directory of Open Access Journals (Sweden)

    A. S. Vatsala

    1997-01-01

    Full Text Available In this paper, the method of generalized quasilinearization has been extended to reaction diffusion equations. The extension includes earlier known results as special cases. The earlier results developed are when (i the right-hand side function is the sum of a convex and concave function, and (ii the right-hand function can be made convex by adding a convex function. In our present result, if the monotone iterates are mildly nonlinear, we establish the quadratic convergence as in the quasilinearization method. If the iterates are totally linear then the iterates converge semi-quadratically.

  1. Lacunary ideal convergence of multiple sequences

    Directory of Open Access Journals (Sweden)

    Bipan Hazarika

    2016-01-01

    Full Text Available An ideal I is a family of subsets of N×N which is closed under taking finite unions and subsets of its elements. In this article, the concept of lacunary ideal convergence of double sequences has been introduced. Also the relation between lacunary ideal convergent and lacunary Cauchy double sequences has been established. Furthermore, the notions of lacunary ideal limit point and lacunary ideal cluster points have been introduced and find the relation between these two notions. Finally, we have studied the properties such as solidity, monotonic.

  2. Economic communication model set

    Science.gov (United States)

    Zvereva, Olga M.; Berg, Dmitry B.

    2017-06-01

    This paper details findings from the research work targeted at economic communications investigation with agent-based models usage. The agent-based model set was engineered to simulate economic communications. Money in the form of internal and external currencies was introduced into the models to support exchanges in communications. Every model, being based on the general concept, has its own peculiarities in algorithm and input data set since it was engineered to solve the specific problem. Several and different origin data sets were used in experiments: theoretic sets were estimated on the basis of static Leontief's equilibrium equation and the real set was constructed on the basis of statistical data. While simulation experiments, communication process was observed in dynamics, and system macroparameters were estimated. This research approved that combination of an agent-based and mathematical model can cause a synergetic effect.

  3. From BASIS to MIRACLES

    DEFF Research Database (Denmark)

    Tsapatsaris, Nikolaos; Willendrup, Peter Kjær; E. Lechner, Ruep

    2015-01-01

    Results based on virtual instrument models for the first high-flux, high-resolution, spallation based, backscattering spectrometer, BASIS are presented in this paper. These were verified using the Monte Carlo instrument simulation packages McStas and VITESS. Excellent agreement of the neutron count...... are pivotal to the conceptual design of the next generation backscattering spectrometer, MIRACLES at the European Spallation Source....

  4. Convergent evolution of reduced energy demands in extremophile fish.

    Science.gov (United States)

    Passow, Courtney N; Arias-Rodriguez, Lenin; Tobler, Michael

    2017-01-01

    Convergent evolution in organismal function can arise from nonconvergent changes in traits that contribute to that function. Theory predicts that low resource availability and high maintenance costs in extreme environments select for reductions in organismal energy demands, which could be attained through modifications of body size or metabolic rate. We tested for convergence in energy demands and underlying traits by investigating livebearing fish (genus Poecilia) that have repeatedly colonized toxic, hydrogen sulphide-rich springs. We quantified variation in body size and routine metabolism across replicated sulphidic and non-sulphidic populations in nature, modelled total organismal energy demands, and conducted a common-garden experiment to test whether population differences had a genetic basis. Sulphidic populations generally exhibited smaller body sizes and lower routine metabolic rates compared to non-sulphidic populations, which together caused significant reductions in total organismal energy demands in extremophile populations. Although both mechanisms contributed to variation in organismal energy demands, variance partitioning indicated reductions of body size overall had a greater effect than reductions of routine metabolism. Finally, population differences in routine metabolism documented in natural populations were maintained in common-garden reared individuals, indicating evolved differences. In combination with other studies, these results suggest that reductions in energy demands may represent a common theme in adaptation to physiochemical stressors. Selection for reduced energy demand may particularly affect body size, which has implications for life history evolution in extreme environments.

  5. Convergent evolution of reduced energy demands in extremophile fish.

    Directory of Open Access Journals (Sweden)

    Courtney N Passow

    Full Text Available Convergent evolution in organismal function can arise from nonconvergent changes in traits that contribute to that function. Theory predicts that low resource availability and high maintenance costs in extreme environments select for reductions in organismal energy demands, which could be attained through modifications of body size or metabolic rate. We tested for convergence in energy demands and underlying traits by investigating livebearing fish (genus Poecilia that have repeatedly colonized toxic, hydrogen sulphide-rich springs. We quantified variation in body size and routine metabolism across replicated sulphidic and non-sulphidic populations in nature, modelled total organismal energy demands, and conducted a common-garden experiment to test whether population differences had a genetic basis. Sulphidic populations generally exhibited smaller body sizes and lower routine metabolic rates compared to non-sulphidic populations, which together caused significant reductions in total organismal energy demands in extremophile populations. Although both mechanisms contributed to variation in organismal energy demands, variance partitioning indicated reductions of body size overall had a greater effect than reductions of routine metabolism. Finally, population differences in routine metabolism documented in natural populations were maintained in common-garden reared individuals, indicating evolved differences. In combination with other studies, these results suggest that reductions in energy demands may represent a common theme in adaptation to physiochemical stressors. Selection for reduced energy demand may particularly affect body size, which has implications for life history evolution in extreme environments.

  6. Convergent Double Auction Mechanism for a Prosumers’ Decentralized Smart Grid

    Directory of Open Access Journals (Sweden)

    Tadahiro Taniguchi

    2015-10-01

    Full Text Available In this paper, we propose a novel automated double auction mechanism called convergent linear function submission-based double-auction (CLFS-DA for a prosumers’ decentralized smart grid. The target decentralized smart grid is a regional electricity network that consists of many prosumers that have a battery and a renewable energy-based generator, such as photovoltaic cells. In the proposed double-auction mechanism, each intelligent software agent representing each prosumer submits linear demand and supply functions to an automated regional electricity market where they are registered. It is proven that the CLFS-DA mechanism is guaranteed to obtain one of the global optimal price profiles in addition to it achieving an exact balance between demand and supply, even through the learning period. The proof of convergence is provided on the basis of the theory of LFS-DA, which gives a clear bridge between a function submission-based double auction and a dual decomposition (DD-based real-time pricing procedure. The performance of the proposed mechanism is demonstrated numerically through a simulation experiment.

  7. Strong Convergence Iterative Algorithms for Equilibrium Problems and Fixed Point Problems in Banach Spaces

    Directory of Open Access Journals (Sweden)

    Shenghua Wang

    2013-01-01

    Full Text Available We first introduce the concept of Bregman asymptotically quasinonexpansive mappings and prove that the fixed point set of this kind of mappings is closed and convex. Then we construct an iterative scheme to find a common element of the set of solutions of an equilibrium problem and the set of common fixed points of a countable family of Bregman asymptotically quasinonexpansive mappings in reflexive Banach spaces and prove strong convergence theorems. Our results extend the recent ones of some others.

  8. Detection and measurement of band-type electron beams on fixed section of convergent emitter system

    CERN Document Server

    Narkhinov, V P

    2002-01-01

    The method for determining the currents azimuthal uniformity of the radially convergent electron beams on the assigned transport length along the lines coinciding with the motion direction is proposed. The direct method for measuring the current distribution of twenty eight radially convergent electron beams is considered. The principle of action of the device developed on the Faraday cylinder basis and mounted in the coaxial system of the gas-discharge electron source is presented. The currents numerical evaluation indicated the relatively small scattering by amplitudes, not exceeding 5% with an account of the measurement error. The average density of the azimuthal electron current of 28 radially convergent beams constituted 10 sup - sup 5 A/cm sup 2

  9. Convergent acquisition of antibiotic resistance determinants ...

    African Journals Online (AJOL)

    Convergent acquisition of antibiotic resistance determinants amongst the Enterobacteriaceae isolates of the Mhlathuze River, KwaZulu-Natal (RSA) ... The possibility of transmission of resistant genes between bacteria (especially pathogenic) which invade human and animal populations within this river poses a health risk ...

  10. Another Perspective: A Response to "Toward Convergence"

    Science.gov (United States)

    Regelski, Thomas A.

    2013-01-01

    This response by Thomas A. Regelski was solicited to complement the lead article in this issue, "Toward Convergence: Adapting Music Education to Contemporary Society and Participatory Culture" by Evan S. Tobias. The author notes that many interesting and vital questions and alternatives that are often studiously ignored, overlooked, or taken for…

  11. The convergence coefficient across political systems.

    Science.gov (United States)

    Gallego, Maria; Schofield, Norman

    2013-01-01

    Formal work on the electoral model often suggests that parties or candidates should locate themselves at the electoral mean. Recent research has found no evidence of such convergence. In order to explain nonconvergence, the stochastic electoral model is extended by including estimates of electoral valence. We introduce the notion of a convergence coefficient, c. It has been shown that high values of c imply that there is a significant centrifugal tendency acting on parties. We used electoral surveys to construct a stochastic valence model of the the elections in various countries. We find that the convergence coefficient varies across elections in a country, across countries with similar regimes, and across political regimes. In some countries, the centripetal tendency leads parties to converge to the electoral mean. In others the centrifugal tendency dominates and some parties locate far from the electoral mean. In particular, for countries with proportional electoral systems, namely, Israel, Turkey, and Poland, the centrifugal tendency is very high. In the majoritarian polities of the United States and Great Britain, the centrifugal tendency is very low. In anocracies, the autocrat imposes limitations on how far from the origin the opposition parties can move.

  12. Fostering structural change? China's divergence and convergence ...

    African Journals Online (AJOL)

    The paper analyses the divergence and convergence of the characteristics of China's economic relationships with Africa – trade, investment and aid – with Africa's 'traditional' partners, i.e. Western industrialised countries. It argues that these relationships may foster structural transformation of African economies. The latter ...

  13. Intermediates and Generic Convergence to Equilibria

    DEFF Research Database (Denmark)

    Marcondes de Freitas, Michael; Wiuf, Carsten; Feliu, Elisenda

    2017-01-01

    Known graphical conditions for the generic and global convergence to equilibria of the dynamical system arising from a reaction network are shown to be invariant under the so-called successive removal of intermediates, a systematic procedure to simplify the network, making the graphical condition...

  14. On Investigating GMRES Convergence using Unitary Matrices

    Czech Academy of Sciences Publication Activity Database

    Duintjer Tebbens, Jurjen; Meurant, G.; Sadok, H.; Strakoš, Z.

    2014-01-01

    Roč. 450, 1 June (2014), s. 83-107 ISSN 0024-3795 Grant - others:GA AV ČR(CZ) M100301201; GA MŠk(CZ) LL1202 Institutional support: RVO:67985807 Keywords : GMRES convergence * unitary matrices * unitary spectra * normal matrices * Krylov residual subspace * Schur parameters Subject RIV: BA - General Mathematics Impact factor: 0.939, year: 2014

  15. Fiscal convergence in the European Union

    Czech Academy of Sciences Publication Activity Database

    Kočenda, Evžen; Kutan, A. M.; Yigit, T. M.

    2008-01-01

    Roč. 19, č. 3 (2008), s. 319-330 ISSN 1062-9408 R&D Projects: GA MŠk LC542; GA ČR(CZ) GA402/08/1376 Institutional research plan: CEZ:MSM0021620846 Keywords : fiscal convergence * European Union * fiscal discipline Subject RIV: AH - Economics

  16. Professionalization in Universities and European Convergence

    Science.gov (United States)

    Vivas, Amparo Jimenez; Hevia, David Menendez Alvarez

    2009-01-01

    The constant assessment of the quality of higher education within the framework of European convergence is a challenge for all those universities that wish their degrees and diplomas to reflect a unified Europe. As is the case in any assessment, change and review process, the quest to improve quality implies measuring achievement of the objectives…

  17. Asymmetric filter convergence and completeness | Frith ...

    African Journals Online (AJOL)

    Completeness for metric spaces is traditionally presented in terms of convergence of Cauchy sequences, and for uniform spaces in terms of Cauchy filters. Somewhat more abstractly, a uniform space is complete if and only if it is closed in every uniform space in which it is embedded, and so isomorphic to any space in ...

  18. The Convergence Coefficient across Political Systems

    Science.gov (United States)

    Schofield, Norman

    2013-01-01

    Formal work on the electoral model often suggests that parties or candidates should locate themselves at the electoral mean. Recent research has found no evidence of such convergence. In order to explain nonconvergence, the stochastic electoral model is extended by including estimates of electoral valence. We introduce the notion of a convergence coefficient, c. It has been shown that high values of c imply that there is a significant centrifugal tendency acting on parties. We used electoral surveys to construct a stochastic valence model of the the elections in various countries. We find that the convergence coefficient varies across elections in a country, across countries with similar regimes, and across political regimes. In some countries, the centripetal tendency leads parties to converge to the electoral mean. In others the centrifugal tendency dominates and some parties locate far from the electoral mean. In particular, for countries with proportional electoral systems, namely, Israel, Turkey, and Poland, the centrifugal tendency is very high. In the majoritarian polities of the United States and Great Britain, the centrifugal tendency is very low. In anocracies, the autocrat imposes limitations on how far from the origin the opposition parties can move. PMID:24385886

  19. Strong Ideal Convergence in Probabilistic Metric Spaces

    Indian Academy of Sciences (India)

    In the present paper we introduce the concepts of strongly ideal convergent sequence and strong ideal Cauchy sequence in a probabilistic metric (PM) space endowed with the strong topology, and establish some basic facts. Next, we define the strong ideal limit points and the strong ideal cluster points of a sequence in this ...

  20. Radio, Convergence and Development in Africa | IDRC ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    Radio remains the dominant mass medium in Africa, and indeed across much of the developing world. Moreover, radio is increasing its reach and interactivity as a result of changes in the regulatory environment, the growth of citizen journalism and convergence between radio and other information and communication ...

  1. Convergence properties of the effective interaction

    International Nuclear Information System (INIS)

    Ellis, P.J.; Engeland, T.; Hjorth-Jensen, M.; Holt, A.; Osnes, E.

    1994-01-01

    The convergence properties of two perturbative schemes to sum the so-called folded diagrams are critically reviewed in this work, with an emphasis on the intruder state problem. The methods we study are the approaches of Kuo and co-workers and Lee and Suzuki. The suitability of the two schemes for shell-model calculations is discussed. ((orig.))

  2. looking for convergence: stakeholders' perceptions of cocoa ...

    African Journals Online (AJOL)

    User

    ABSTRACT. This study was undertaken with the objective of evaluating the extent of convergence on the part of key stakeholders in the cocoa sector on the problems of cocoa extension and how to address it. The study was carried out in the Atwima Mponua and Amansie West districts of the Ashanti re- gion in 2008 ...

  3. Looking for convergence: Stakeholders' perceptions of cocoa ...

    African Journals Online (AJOL)

    This study was undertaken with the objective of evaluating the extent of convergence on the part of key stakeholders in the cocoa sector on the problems of cocoa extension and how to address it. The study was carried out in the Atwima Mponua and Amansie West districts of the Ashanti region in 2008 although some of the ...

  4. ERROR CONVERGENCE ANALYSIS FOR LOCAL HYPERTHERMIA APPLICATIONS

    Directory of Open Access Journals (Sweden)

    NEERU MALHOTRA

    2016-01-01

    Full Text Available The accuracy of numerical solution for electromagnetic problem is greatly influenced by the convergence of the solution obtained. In order to quantify the correctness of the numerical solution the errors produced on solving the partial differential equations are required to be analyzed. Mesh quality is another parameter that affects convergence. The various quality metrics are dependent on the type of solver used for numerical simulation. The paper focuses on comparing the performance of iterative solvers used in COMSOL Multiphysics software. The modeling of coaxial coupled waveguide applicator operating at 485MHz has been done for local hyperthermia applications using adaptive finite element method. 3D heat distribution within the muscle phantom depicting spherical leison and localized heating pattern confirms the proper selection of the solver. The convergence plots are obtained during simulation of the problem using GMRES (generalized minimal residual and geometric multigrid linear iterative solvers. The best error convergence is achieved by using nonlinearity multigrid solver and further introducing adaptivity in nonlinear solver.

  5. Mediamorphosis: Analyzing the Convergence of Digital Media ...

    African Journals Online (AJOL)

    The study also establishes whether the traditional media forms have disappeared or not and whether they are still relevant in this era of digital media convergence. The study recommends among others, that the traditional media be used alongside these digital media forms to achieve the Millennium Developmental Goals ...

  6. Strong ideal convergence in probabilistic metric spaces

    Indian Academy of Sciences (India)

    In the present paper we introduce the concepts of strongly ideal convergent sequence and strong ideal Cauchy sequence in a probabilistic metric (PM) space endowed with the strong topology, and establish some basic facts. Next, we define the strong ideal limit points and the strong ideal cluster points of a sequence in this ...

  7. Culture and Social Psychology: Converging Perspectives

    Science.gov (United States)

    Dimaggio, Paul; Markus, Hazel Rose

    2010-01-01

    Views of culture in psychology and sociology have converged markedly in the past two decades. Both have rejected what Adams and Markus (2004) refer to as the "entity" conception of culture--the view that culture is coherent, stable, and located in the heads of collectivities' members--in favor of more supple and dynamic constructs. Culture, in…

  8. Professional Communication and Translation in Convergence

    DEFF Research Database (Denmark)

    Gnecci, Marusca; Maylath, Bruce; Mousten, Birthe

    2008-01-01

    As translation of technical documents becomes commonplace, and as translation becomes more automated, the roles of translator and technical communicator appear to be converging. This paper examines the trend revealed from recent surveys, and it suggests further research to determine if the trend...... is likely to continue. The  paper also provides recommendations for academic programs interested in adjusting to the trend....

  9. Structure and tectonics of convergent plate margins

    Czech Academy of Sciences Publication Activity Database

    Špičák, Aleš (ed.); Čadek, O. (ed.); Engdahl, E. R. (ed.)

    2004-01-01

    Roč. 141, č. 4 (2004), s. 241 ISSN 0031-9201 R&D Projects: GA AV ČR KSK3012103 Keywords : tectonics * subduction * convergent margins Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 2.370, year: 2004

  10. Converging technologies: shaping the future of medicine

    Directory of Open Access Journals (Sweden)

    Iraj nabipour

    2015-01-01

    Full Text Available The miniaturization and virtualization processes drive converging technologies from interactions between the NBIC (Nano, Bio, Info, and Cogno technologies. The converging technologies stimulate innovation, promote research and development in different fields and produce revolutionary progresses in medicine. These technologies enable us to create contacts between brains and machines, the growth in molecular nanotechnology, the construction of respirocytes, chromallocytes, clottocytes, nanorobotic phagocytes, and nanobots. Nanobots would enter the nucleus of a cell and extract all of the genetic material and replace it with a synthetically produced copy of the original that has been manufactured in a laboratory to contain only non-defective base-pairs. It is predicted that “the regenerative medicine”, as a megatrend, will have an enormous effect on medical technologies and clinical sciences. Regenerative medicine is an application field of converging technologies in translational medicine. It attempts to translate the results of tissue engineering to construct 3D tissues and organs. Regenerative medicine is also an exciting field for induced pluripotent stem cell (iPSC and promises to bring about a paradigm shift to health care. Accumulating evidence indicates that converging technologies will offer great potentials for regenerative medicine to create innovative treatments for diseases that the traditional therapies have not been effective yet.

  11. International convergence of capital market interest rates.

    NARCIS (Netherlands)

    Fase, M.M.G.; Vlaar, P.J.G.

    1997-01-01

    This article investigates the extent of capital market interest rate convergence among six EU countries on the one hand, and a group of four countries with floating exchange rates - US, Germany, Japan and Switzerland - on the other. We conclude that interest rate changes within the EU have been and

  12. Design basis 2

    Energy Technology Data Exchange (ETDEWEB)

    Larsen, G.; Soerensen, P. [Risoe National Lab., Roskilde (Denmark)

    1996-09-01

    Design Basis Program 2 (DBP2) is comprehensive fully coupled code which has the capability to operate in the time domain as well as in the frequency domain. The code was developed during the period 1991-93 and succeed Design Basis 1, which is a one-blade model presuming stiff tower, transmission system and hub. The package is designed for use on a personal computer and offers a user-friendly environment based on menu-driven editing and control facilities, and with graphics used extensively for the data presentation. Moreover in-data as well as results are dumped on files in Ascii-format. The input data is organized in a in-data base with a structure that easily allows for arbitrary combinations of defined structural components and load cases. (au)

  13. Quantifying entanglement of rotor chains using basis truncation: Application to dipolar endofullerene peapods

    Science.gov (United States)

    Halverson, Tom; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas

    2018-02-01

    We propose a variational approach for the calculation of the quantum entanglement entropy of assemblies of rotating dipolar molecules. A basis truncation scheme based on the total angular momentum quantum number is proposed. The method is tested on hydrogen fluoride (HF) molecules confined in C60 fullerene cages themselves trapped in a nanotube to form a carbon peapod. The rotational degrees of freedom of the HF molecules and dipolar interactions between neighboring molecules are considered in our model Hamiltonian. Both screened and unscreened dipoles are simulated and results are obtained for the ground state and one excited state that is expected to be accessible via a far-infrared collective excitation. The effect of basis truncation on energetic and entanglement properties is examined and discussed in terms of size extensivity. It is empirically found that for unscreened dipoles, a total angular momentum cutoff that increases linearly with the number of rotors is required in order to obtain proper system size scaling of the chemical potential and entanglement entropy. Recent experiments [A. Krachmalnicoff et al., Nat. Chem. 8, 953 (2016)] suggest substantial screening of the HF dipole moment, so much smaller basis sets are required to obtain converged results in this realistic case. Static correlation functions are also computed and are shown to decay much quicker in the case of screened dipoles. Our variational results are also used to test the accuracy of perturbative and pairwise ansatz treatments.

  14. Convergence of Complex Fuzzy一valued Function Defined in Complex Fuzzy Number

    Directory of Open Access Journals (Sweden)

    BI Shu-juan

    2017-02-01

    Full Text Available The author defines all fuzzy number which are symmetric respect to y-axis as zero fuzzy number,on the basis,the author defines the limitation of complex fuzzy-valued function and discusses the properties of convergence. This eater obtains a series of results about limited complex fuzzy -valued function,including the limitation of complex fuzzy-valued function is unique,the limited complex fuzzy-valued function has local boundedness and local protection,as well as the linear operation properties of the limitation. Furthermore,the convergence criterion and the Cauchy convergence criterion of complex fuzzy-valued function are given. In this paper,it is shown that the complex fuzzy-valued function is defined in a complex fuzzy set F( Cwhich valued the complex fuzzy number in F( C(set of all complex fuzzy number .

  15. On Convergence of Inexact Augmented Lagrangians for Separable and Equality Convex QCQP Problems without Constraint Qualification

    Directory of Open Access Journals (Sweden)

    Zdenek Dostal

    2017-01-01

    Full Text Available The classical convergence theory of the augmented Lagrangian method has been developed under the assumption that the solutions satisfy a constraint qualification. The point of this note is to show that the constraint qualification can be limited to the constraints that are not enforced by the Lagrange multipliers. In particular, it follows that if the feasible set is non-empty and the inequality constraints are convex and separable, then the convergence of the algorithm is guaranteed without any additional assumptions. If the feasible set is empty and the projected gradients of the Lagrangians are forced to go to zero, then the iterates are shown to converge to the nearest well posed problem.

  16. Molecular structure, FT IR, NMR, UV, NBO and HOMO-LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311++G(d,2p) basis sets.

    Science.gov (United States)

    Khajehzadeh, Mostafa; Moghadam, Majid

    2017-06-05

    Structural and molecular properties of antidepressants 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile were examined using quantum mechanics of Density Functional Theory (DFT)/B3LYP and PBEPBE methods with 6-311++G(d,2p) and LanL2DZ basis sets to study the therapeutic properties of the drug. For this, the structure of desired material was optimized by the computer calculation method and with the use of powerful Gaussian 09 software. Then the lowest energy value and the bond length, bond angle and dihedral angle between its constituent atoms in the crystal structure of the desired material were measured from the optimized values. Then the amount of positive and negative charges, polarizability and dipole moment of its atoms using Mulliken charge and Natural atomic charges, DFT/B3LYP and PBEPBE methods with 6-311++G(d,2p) and LanL2DZ basis sets were determined and the results were compared with each other for individual atoms and by mentioned methods. Also the type of stretching vibrations and bending vibrations between the constituent atoms of the molecule were specified using mentioned computational methods and FT IR vibrational spectra. The experimental spectrum of this material was taken to determine the functional groups and the computational and experimental values were compared to each other and Nuclear Magnetic Resonance (NMR) was used to specify the isomer shift between the carbons and protons in the presence of polar and nonpolar solvents. Also Natural Bond Orbital (NBO) was used to determine the type of electron transfers in σ→σ∗ and π→π∗ and LP(1)→σ∗ and LP(2)→σ∗ and the amount of hardness and softness in molecule was determined using the difference between ionization energy and electron affinity energy in constituent atoms of that molecule in the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and in the presence of solvents H 2 O, CH 3 CN and C 6 H 12

  17. Toward a Predictive Framework for Convergent Evolution: Integrating Natural History, Genetic Mechanisms, and Consequences for the Diversity of Life.

    Science.gov (United States)

    Agrawal, Anurag A

    2017-08-01

    A charm of biology as a scientific discipline is the diversity of life. Although this diversity can make laws of biology challenging to discover, several repeated patterns and general principles govern evolutionary diversification. Convergent evolution, the independent evolution of similar phenotypes, has been at the heart of one approach to understand generality in the evolutionary process. Yet understanding when and why organismal traits and strategies repeatedly evolve has been a central challenge. These issues were the focus of the American Society of Naturalists Vice Presidential Symposium in 2016 and are the subject of this collection of articles. Although naturalists have long made inferences about convergent evolution and its importance, there has been confusion in the interpretation of the pattern of convergence. Does convergence primarily indicate adaptation or constraint? How often should convergence be expected? Are there general principles that would allow us to predict where and when and by what mechanisms convergent evolution should occur? What role does natural history play in advancing our understanding of general evolutionary principles? In this introductory article, I address these questions, review several generalizations about convergent evolution that have emerged over the past 15 years, and present a framework for advancing the study and interpretation of convergence. Perhaps the most important emerging conclusion is that the genetic mechanisms of convergent evolution are phylogenetically conserved; that is, more closely related species tend to share the same genetic basis of traits, even when independently evolved. Finally, I highlight how the articles in this special issue further develop concepts, methodologies, and case studies at the frontier of our understanding of the causes and consequences of convergent evolution.

  18. Molecular Basis of Bacterial Longevity

    Directory of Open Access Journals (Sweden)

    Kieran B. Pechter

    2017-11-01

    Full Text Available It is well known that many bacteria can survive in a growth-arrested state for long periods of time, on the order of months or even years, without forming dormant structures like spores or cysts. How is such longevity possible? What is the molecular basis of such longevity? Here we used the Gram-negative phototrophic alphaproteobacterium Rhodopseudomonas palustris to identify molecular determinants of bacterial longevity. R. palustris maintained viability for over a month after growth arrest due to nutrient depletion when it was provided with light as a source of energy. In transposon sequencing (Tn-seq experiments, we identified 117 genes that were required for long-term viability of nongrowing R. palustris cells. Genes in this longevity gene set are annotated to play roles in a number of cellular processes, including DNA repair, tRNA modification, and the fidelity of protein synthesis. These genes are critically important only when cells are not growing. Three genes annotated to affect translation or posttranslational modifications were validated as bona fide longevity genes by mutagenesis and complementation experiments. These genes and others in the longevity gene set are broadly conserved in bacteria. This raises the possibility that it will be possible to define a core set of longevity genes common to many bacterial species.

  19. Metric graphic sets

    Science.gov (United States)

    Garces, I. J. L.; Rosario, J. B.

    2017-10-01

    For an ordered subset W = {w 1, w 2, …, wk } of vertices in a connected graph G and a vertex v of G, the metric representation of v with respect to W is the k-vector r(v|W) = (d(v, w 1), d(v, w 2), …, d(v, wk )), where d(v, wi ) is the distance of the vertices v and wi in G. The set W is called a resolving set of G if r(u|W) = r(v|W) implies u = v. The metric dimension of G, denoted by β(G), is the minimum cardinality of a resolving set of G, and a resolving set of G with cardinality equal to its metric dimension is called a metric basis of G. A set T of vectors is called a positive lattice set if all the coordinates in each vector of T are positive integers. A positive lattice set T consisting of n k-vectors is called a metric graphic set if there exists a simple connected graph G of order n + k with β(G) = k such that T = {r(ui |S) : ui ∈ V (G)\\S, 1 ≤ i ≤ n} for some metric basis S = {s 1, s 2, …, sk } of G. If such G exists, then we say G is a metric graphic realization of T. In this paper, we introduce the concept of metric graphic sets anchored on the concept of metric dimension and provide some characterizations. We also give necessary and sufficient conditions for any positive lattice set consisting of 2 k-vectors to be a metric graphic set. We provide an upper bound for the sum of all the coordinates of any metric graphic set and enumerate some properties of positive lattice sets consisting of n 2-vectors that are not metric graphic sets.

  20. DOES THE MAASTRICHT CONVERGENCE CRITERIA WORK?

    Directory of Open Access Journals (Sweden)

    Karsai Zoltán-Krisztián

    2012-12-01

    Full Text Available During its 13 year history, the euro area experienced the most severe economic downturn in the late 2000s as a result of the 2007 financial-economic crisis stemming from the US banking sector. The crisis in the monetary union, besides posting a significant economic and social cost, revealed several weaknesses not just of the currency block as a whole, but also of its constituting members, which were masked by the prosperous economic environment characteristic for the 2000s. These conditions have put to the test the solidarity among the euro zone members, or in other words the existence of the currency block. One important problem of the currency block is the lack of harmony between the fiscal and economic policies of the member states, creating several and occasionally very divergent parts of the currency block. The aim of this research is to enhance the Maastricht convergence criteria’s and the Stability and Growth Pact’s role as a monitoring mechanism, allowing them to become more informative tools for the policy makers. For this, based on the relevant literature, we propose new potential explanatory variables which could enhance the role of the Maastricht convergence criteria and the Stability and Growth Pact. Some of the studied variables, like indebtedness of the private sector, capital flow compared to the size of the economy, government revenue compared to total public debt and current account balance help in enforcing the nominal convergence, while others (real labour productivity contribute to the real convergence. The explanatory power of the proposed variables are investigated in the case of France, Germany, Greece, Ireland, Italy, Portugal and Spain for the period comprised between 2000Q1-2011Q4. Results of the research show that with the exception of government revenue compared to total public debt, all proposed variables have significant explanatory power regarding the evolution of the state of the economy in all

  1. The many roads to parasitism: a tale of convergence.

    Science.gov (United States)

    Poulin, Robert

    2011-01-01

    Parasitic organisms account for a large portion of living species. They have arisen on multiple independent occasions in many phyla, and thus encompass a huge biological diversity. This review uses several lines of evidence to argue that this vast diversity can be reduced to a few evolutionary end points that transcend phylogenetic boundaries. These represent peaks in the adaptive landscape reached independently by different lineages undergoing convergent evolution. Among eukaryotic parasites living in or on animals, six basic parasitic strategies are identified based on the number of hosts used per parasite generation, the fitness loss incurred by the host, and the transmission routes used by the parasites. They are parasitoids, parasitic castrators, directly transmitted parasites, trophically transmitted parasites, vector-transmitted parasites and micropredators. These show evidence of convergence in morphology, physiology, reproduction, life cycles and transmission patterns. Parasite-host body size ratios, and the relationship between virulence and intensity of infection, are also associated with the different parasitic strategies, but not consistently so. At the population level, patterns of parasite distribution among hosts are not uniform across all parasitic strategies, but are distinctly different for parasitoids and castrators than for other parasites. To demonstrate that the above six strategies defined for animal parasites are universal, comparisons are made with parasites of plants, in particular, plant-parasitic nematodes and parasitic angiosperms; these are shown to follow the same evolutionary trajectories seen among animal parasites, despite huge physiological and ecological differences between animals and plants. Beyond demonstrating the inevitable convergence of disparate lineages across biological hyperspace towards a limited set of adaptive strategies, this synthesis also provides a unifying framework for the study of parasitism. Copyright

  2. General aaproach to the IFRS and US GAAP convergence

    Directory of Open Access Journals (Sweden)

    Hana Bohušová

    2011-01-01

    Full Text Available Two most significant organizations in the field of financial reporting regulation setters in the world – the Financial Accounting Standard Board (FASB and the International Accounting Standards Board (IASB have recognized that in order international capital markets to function properly, a single set of high-quality international accounting standards designed especially for listed companies around the world must exist. The effort should be especially aimed at spreading the IFRS around the world and the FASB – IASB Convergence. The most significant difference between the US GAAP and IFRSs is in the area of the general approach. The IFRSs are based on basic accounting principles with limited application guidance, US GAAPs are based especially on rules with specific application guidance. The main objective of this work is to assist in the development of an improved common conceptual framework that provides a sound foundation for developing future accounting standards.The structure of the paper is divided into three parts. The theoretical background presents the historical development of the IAS/IFRS and US GAAP convergence efforts in general. The second part of the paper is aimed at the comparative analysis of conceptual frameworks (the IAS/IFRS and US GAAP. At the end, based on the results of the comparative analysis, the basic principles for a common conceptual framework, which should be applicable, are clarified. The paper uses the standard methods of scientific work. Firstly, the method of description is used to describe the development in the area of IAS/IFRS and US GAAP convergence. Then, a comparative analysis is used to discuss the differences in the position a principles of conceptual frameworks the IAS/IFRS and US GAAP. At the end the method of synthesis, deduction and induction is used.

  3. Nominal and real price convergence in Romania – Statistical evaluation -

    Directory of Open Access Journals (Sweden)

    Mihai Gheorghe

    2015-09-01

    Full Text Available The creation of both the Economic and Monetary Union and of the single common market have meant two very important steps in getting a more and more compact Union. The first step regarding EMU lead to the adoption of a single currency and to the elimination of the exchange rates fluctuations, while the second one lead to the elimination of physical, administrative and technical barriers in order to achieve a sustainable economic growth and a stimulation of competition. Romanian authorities set out a new target year for the Euro adoption. Technically, the euro adoption as of 1 January 2019 would imply participation in the ERM II starting 1 January 2016 for the minimum 2-year stay. During this period the EU authorities will assess whether Romania meet the determined criteria for entering the third stage of EMU. The purpose of the paper is to assess the nominal and real convergence of Romanian prices, before and after the admission to the European Union (EU. The paper provides a short presentation of technical consideration of the both indices used to measure the price convergence, namely Harmonized Indices of Consumer Prices (HICP and the price level estimated in the PEC framework. A retrospective analysis since the EU admission show that in Romania, the inflation measured by the harmonized index of consumer prices has been on a downward trend, but is still relatively high, at an average rate of 3,2% in 2013. In Romania the price level is significantly lower as compared to the EU 15 average (46%, most probably this is due to the low per capita income level. In addition, the poor marketing and the low reputation of the domestic goods and services can also be regarded as factors reducing the convergence of prices in Romania and the EU.

  4. The neural basis of human tool use

    Directory of Open Access Journals (Sweden)

    Guy A Orban

    2014-04-01

    Full Text Available In this review, we propose that the neural basis for the spontaneous, diversified human tool use is an area devoted to the execution and observation of tool actions, located in the left anterior supramarginal gyrus (aSMG. The aSMG activation elicited by observing tool use is typical of human subjects, as macaques show no similar activation, even after an extensive training to use tools. The execution of tool actions, as well as their observation, requires the convergence upon aSMG of inputs from different parts of the dorsal and ventral visual streams. Non semantic features of the target object may be provided by the posterior parietal cortex (PPC for tool-object interaction, paralleling the well-known PPC input to AIP for hand-object interaction. Semantic information regarding tool identity, and knowledge of the typical manner of handling the tool, could be provided by inferior and middle regions of the temporal lobe. Somatosensory feedback and technical reasoning, as well as motor and intentional constraints also play roles during the planning of tool actions and consequently their signals likewise converge upon aSMG.We further propose that aSMG may have arisen though duplication of monkey AIP and invasion of the duplicate area by afferents from PPC providing distinct signals depending on the kinematics of the manipulative action. This duplication may have occurred when Homo Habilis or Homo Erectus emerged, generating the Oldowan or Acheulean Industrial complexes respectively. Hence tool use may have emerged during hominid evolution between bipedalism and language.We conclude that humans have two parietal systems involved in tool behavior: a biological circuit for grasping objects, including tools, and an artifactual system devoted specifically to tool use. Only the latter allows humans to understand the causal relationship between tool use and obtaining the goal, and is likely to be the basis of all technological developments.

  5. Barriers to convergence: legislative, regulatory and policy issues in Alberta

    Energy Technology Data Exchange (ETDEWEB)

    Hyndman, R. [Alberta Energy and Natural Resources, Edmonton, AB (Canada)

    1997-02-01

    The restructuring of Alberta`s electric power industry has created potential for convergence with the natural gas industry. This presentation outlined some of the key issues dealing with convergence, including (1) the existing regulatory structures, (2) areas of convergence, (3) a comparison of the state of transition in Alberta of the electricity and natural gas to commodity markets in terms of supply, market, and legislative and regulatory jurisdiction, (4) price convergence and limiting factors, (5) key elements in the restructuring of the electric industry in Alberta, (6) the influence of restructuring on convergence, and (7) the barriers and limits to convergence. 37 figs.

  6. Radioactive Waste Management Basis

    International Nuclear Information System (INIS)

    Perkins, B.K.

    2009-01-01

    The purpose of this Radioactive Waste Management Basis is to describe the systematic approach for planning, executing, and evaluating the management of radioactive waste at LLNL. The implementation of this document will ensure that waste management activities at LLNL are conducted in compliance with the requirements of DOE Order 435.1, Radioactive Waste Management, and the Implementation Guide for DOE Manual 435.1-1, Radioactive Waste Management Manual. Technical justification is provided where methods for meeting the requirements of DOE Order 435.1 deviate from the DOE Manual 435.1-1 and Implementation Guide.

  7. Molecular basis for mitochondrial signaling

    CERN Document Server

    2017-01-01

    This book covers recent advances in the study of structure, function, and regulation of metabolite, protein and ion translocating channels, and transporters in mitochondria. A wide array of cutting-edge methods are covered, ranging from electrophysiology and cell biology to bioinformatics, as well as structural, systems, and computational biology. At last, the molecular identity of two important channels in the mitochondrial inner membrane, the mitochondrial calcium uniporter and the mitochondrial permeability transition pore have been established. After years of work on the physiology and structure of VDAC channels in the mitochondrial outer membrane, there have been multiple discoveries on VDAC permeation and regulation by cytosolic proteins. Recent breakthroughs in structural studies of the mitochondrial cholesterol translocator reveal a set of novel unexpected features and provide essential clues for defining therapeutic strategies. Molecular Basis for Mitochondrial Signaling covers these and many more re...

  8. On estimates of the rate of convergence In the global limit theorems for Homogeneous markov chains

    OpenAIRE

    Gharib, M. [محمد غريب محمود

    1997-01-01

    In this paper some estimates are obtained for the remainder term in the limit theorems for the weighted sum of random variables forming a homogeneous Markov chain with arbitrary set of possible states . The achieved results make it possible to estimate the rate of convergence in these theorems in the metric of the space Lp, 1

  9. TV Goes Social: Italian Broadcasting Strategies and the Challenges of Convergence

    NARCIS (Netherlands)

    Barra, Luca; Scaglioni, Massimo

    2014-01-01

    abstractIn recent years, the Italian television scenario has become fully convergent, and social TV is an activity – and a hip buzzword – indicating both a rich set of possibilities for the audience to engage with TV shows, and an important asset developed by television industry to provide such

  10. Acceleration of Convergence of a Vector Sequence by Reduced Rank Extrapolation.

    Science.gov (United States)

    1981-11-01

    iteration, x n vi ABSTRACT A new family of methods, called reduced rank extrap - olation, is developed for accelerating convergence of the sequence of...flow of air around aircraft and missiles, and the flux of neutrons in a nuclear reactor . Standard methods of setting up the iteration matrix A in

  11. Flow over convergent and divergent wall riblets

    Energy Technology Data Exchange (ETDEWEB)

    Koeltzsch, K.; Dinkelacker, A.; Grundmann, R. [Institut fuer Luft- und Raumfahrttechnik, Technische Universitaet Dresden, 36460 Merkers (Germany)

    2002-08-01

    Fast swimming sharks have small riblets on their skin, which are assumed to improve the swimming performance of the fish. Fluid dynamic experiments in water as well as in air confirm this assumption. With riblet surfaces as compared to smooth surfaces, drag reductions up to about 10% were measured. The overall riblet pattern on sharks shows parallel riblets directed from head to tail, but besides this overall pattern fast swimming sharks have also small areas with converging riblets and others with diverging riblets. In the present study the velocity field over convergent and divergent riblet patterns is investigated by hot-wire measurements in turbulent pipe flow. Significant changes in the near wall velocity field were found. (orig.)

  12. FDI, Human Capital and Income Convergence

    DEFF Research Database (Denmark)

    Völlmecke, Dominik; Jindra, Björn; Marek, Philipp

    2016-01-01

    This study examines income convergence in regional GDP per capita for a sample of 269 regions within the European Union (EU) between 2003 and 2010. We use an endogenous broad capital model based on foreign direct investment (FDI) induced agglomeration economies and human capital. By applying...... a Markov chain approach to a new dataset that exploits micro-aggregated sub-national FDI statistics, the analysis provides insights into regional income growth dynamics within the EU. Our results indicate a weak process of overall income convergence across EU regions. This does not apply to the dynamics...... within Central and East European countries (CEECs), where we find indications of a poverty trap. In contrast to FDI, regional human capital seems to be associated with higher income levels. However, we identify a positive interaction of FDI and human capital in their relation with income growth dynamics....

  13. Electricity wholesale market prices in Europe: Convergence?

    International Nuclear Information System (INIS)

    Zachmann, Georg

    2008-01-01

    This paper tests the hypothesis that the ongoing restructuring process in the European electricity sector has led to a common European market for electricity. Based on a Principal Component Analysis (PCA) of wholesale electricity prices in 2002-2006, we reject the assumption of full market integration. For several pairs of countries, the weaker hypothesis of (bilateral) convergence is accepted based on unit root tests (KPSS and ADF) and a convergence test based on filtered pairwise price relations. This indicates that the efforts to develop a single European market for electricity were so far only partially successful. We show that the daily auction prices of scarce cross-border transmission capacities are insufficient to explain the persistence of international price differentials. Empirically, our findings confirm the insufficiency of explicit capacity auctions as stated in the theoretical literature. (author)

  14. Computed tomography findings in convergent strabismus fixus

    International Nuclear Information System (INIS)

    Ohta, Michitaka; Iwashige, Hiroyasu; Hayashi, Takao; Maruo, Toshio

    1995-01-01

    X-ray computed tomography (CT) of the eyeball and orbit revealed the cause of eye movement disorder in convergent strabismus fixus. The findings suggest that the disease can be diagnosed and treated at an early stage. Twelve cases of progressive esotropia with high myopia and 20 cases with normal visual acuity served as subjects in this study. The CT slice was parallel to the German horizontal plane, and the lens and medial and lateral rectus muscles were scanned. The average axial length of the affected eyes was significantly longer than in normal eyes. In progressive esotropia, the characteristic CT findings are an elongated eyeball, mechanical contact between the eyeball and lateral wall of the orbit, and a downward displacement of the lateral rectus muscle. Thus, it is reasonable to conclude that eye movement disorder in convergent strabismus fixus results from weakness of the lateral rectus muscle which has been displaced downward due to compression of the eyeball against the orbital wall. (author)

  15. Generalized functions, convergence structures, and their applications

    CERN Document Server

    Pap, Endre; Pilipović, Stevan; Vladimirov, Vasilij; International Conference "Generalized functions, convergence structures and their applications" (GFCA-87)

    1988-01-01

    This Proceedings consists of a collection of papers presented at the International Conference "Generalized functions, convergence structures and their applications" held from June 23-27, 1987 in Dubrovnik, Yugoslavia (GFCA-87): 71 participants from 21 countr~es from allover the world took part in the Conference. Proceedings reflects the work of the Conference. Plenary lectures of J. Burzyk, J. F. Colombeau, W. Gahler, H. Keiter, H. Komatsu, B. Stankovic, H. G. Tillman, V. S. Vladimirov provide an up-to-date account of the cur­ rent state of the subject. All these lectures, except H. G. Tillman's, are published in this volume. The published communications give the contemporary problems and achievements in the theory of generalized functions, in the theory of convergence structures and in their applications, specially in the theory of partial differential equations and in the mathematical physics. New approaches to the theory of generalized functions are presented, moti­ vated by concrete problems of applicat...

  16. Stochastic convergence of persistence landscapes and silhouettes

    Directory of Open Access Journals (Sweden)

    Frédéric Chazal

    2015-03-01

    Full Text Available Persistent homology is a widely used tool in Topological Data Analysis that encodes multi-scale topological information as a multiset of points in the plane called a persistence diagram. It is difficult to apply statistical theory directly to a random sample of diagrams. Instead, we summarize persistent homology with a persistence landscape, introduced by Bubenik, which converts a diagram into a well-behaved real-valued function. We investigate the statistical properties of landscapes, such as weak convergence of the average landscapes and convergence of the bootstrap. In addition, we introduce an alternate functional summary of persistent homology, which we call the silhouette, and derive an analogous statistical theory.

  17. Service Creation and Deployment in Converged Networks

    DEFF Research Database (Denmark)

    Soler, José

    for these experiences is the transition of telecommunication (telephony) networks from circuit switched based systems towards packet based ones. The text of this monograph proceeds, unaltered for the most, from the author’s PhD thesis “Framework for Deployment of Advanced Telecommunication Services in Current......This monograph (Early Experiences related to Service Creation & Deployment in Converged Networks) presents different experiences related to architectures and mechanisms for deployment of telephony services, understood as especial features complementing the basic voice service. The context...... and Future Converged Networks”, carried out at the Technical University of Denmark in the period [April 2002-April 2005]. Even though the technologies presented in the text have evolved from that period until now, the presented scenarios and setups are still valid as interesting initial steps in the realm....

  18. Modeling convergence of Ukraine towards the EU

    Directory of Open Access Journals (Sweden)

    Denis Popko

    2005-02-01

    Full Text Available This article studies the pre-accession experience of new European Union member states of Central and Eastern Europe and accordingly examines the prospects for a convergence of Ukraine’s economic performance with that of the EU countries. The authors develop econometric models to evaluate the trade and foreign direct investment (FDI effects of EU-accession for Ukraine. The trade potential between Ukraine and the EU is assessed based on the gravity model of international trade using economic distance indexes. The FDI effects are analyzed according to an econometric data panel model. The article also examines the benchmarks of Ukraine’s convergence with the EU in terms of trade volume and FDI potential values.

  19. Molecular mechanisms involved in convergent crop domestication.

    Science.gov (United States)

    Lenser, Teresa; Theißen, Günter

    2013-12-01

    Domestication has helped to understand evolution. We argue that, vice versa, novel insights into evolutionary principles could provide deeper insights into domestication. Molecular analyses have demonstrated that convergent phenotypic evolution is often based on molecular changes in orthologous genes or pathways. Recent studies have revealed that during plant domestication the causal mutations for convergent changes in key traits are likely to be located in particular genes. These insights may contribute to defining candidate genes for genetic improvement during the domestication of new plant species. Such efforts may help to increase the range of arable crops available, thus increasing crop biodiversity and food security to help meet the predicted demands of the continually growing global population under rapidly changing environmental conditions. Copyright © 2013 Elsevier Ltd. All rights reserved.

  20. Convergence of approximate solution of nonlinear Fredholm-Hammerstein integral equations

    Science.gov (United States)

    Maleknejad, K.; Nouri, K.; Sahlan, M. Nosrati

    2010-06-01

    In this paper, we propose the cubic semiorthogonal compactly supported B-spline wavelets as a basis functions for solution of nonlinear Fredholm-Hammerstein integral equations of the second kind. Properties of these wavelets and some operational matrices are first presented. These properties are then used to reduce integral equations to some algebraic equations. The exponential convergence rate of the method, O(2-4j), is proved. The method is computationally attractive, and applications are demonstrated through illustrative examples.

  1. Convergence of carbon dioxide emissions in different sectors in China

    International Nuclear Information System (INIS)

    Wang, Juan; Zhang, Kezhong

    2014-01-01

    In this paper, we analyze differences in per capita carbon dioxide emissions from 1996 to 2010 in six sectors across 28 provinces in China and examine the σ-convergence, stochastic convergence and β-convergence of these emissions. We also investigate the factors that impact the convergence of per capita carbon dioxide emissions in each sector. The results show that per capita carbon dioxide emissions in all sectors converged across provinces from 1996 to 2010. Factors that impact the convergence of per capita carbon dioxide emissions in each sector vary: GDP (gross domestic product) per capita, industrialization process and population density impact convergence in the Industry sector, while GDP per capita and population density impact convergence in the Transportation, Storage, Postal, and Telecommunications Services sector. Aside from GDP per capita and population density, trade openness also impacts convergence in the Wholesale, Retail, Trade, and Catering Service sector. Population density is the only factor that impacts convergence in the Residential Consumption sector. - Highlights: • Analyze differences in CO 2 emissions in six sectors among 28 provinces in China. • Examine the convergence of CO 2 emissions in six sectors. • Investigate factors impact on convergence of CO 2 emissions in each sector. • Factors impact on convergence of per capita CO 2 emissions in each sector vary

  2. Digitalization, Convergence and The Film Industry

    OpenAIRE

    Misra, Gaurav

    2009-01-01

    This research examines the strategic direction of firms in the film industry which are posed with challenges of growth and sustainability in a dynamically changing environment which is an outcome of rapid industry convergence fuelled by technological advancements which span the last decade. With an ongoing initiative within the industry which is aimed at digital migration, influx of internet, communications and other related industries which could possibly alter the course of strategy formula...

  3. Convolutional Dictionary Learning: Acceleration and Convergence

    Science.gov (United States)

    Chun, Il Yong; Fessler, Jeffrey A.

    2018-04-01

    Convolutional dictionary learning (CDL or sparsifying CDL) has many applications in image processing and computer vision. There has been growing interest in developing efficient algorithms for CDL, mostly relying on the augmented Lagrangian (AL) method or the variant alternating direction method of multipliers (ADMM). When their parameters are properly tuned, AL methods have shown fast convergence in CDL. However, the parameter tuning process is not trivial due to its data dependence and, in practice, the convergence of AL methods depends on the AL parameters for nonconvex CDL problems. To moderate these problems, this paper proposes a new practically feasible and convergent Block Proximal Gradient method using a Majorizer (BPG-M) for CDL. The BPG-M-based CDL is investigated with different block updating schemes and majorization matrix designs, and further accelerated by incorporating some momentum coefficient formulas and restarting techniques. All of the methods investigated incorporate a boundary artifacts removal (or, more generally, sampling) operator in the learning model. Numerical experiments show that, without needing any parameter tuning process, the proposed BPG-M approach converges more stably to desirable solutions of lower objective values than the existing state-of-the-art ADMM algorithm and its memory-efficient variant do. Compared to the ADMM approaches, the BPG-M method using a multi-block updating scheme is particularly useful in single-threaded CDL algorithm handling large datasets, due to its lower memory requirement and no polynomial computational complexity. Image denoising experiments show that, for relatively strong additive white Gaussian noise, the filters learned by BPG-M-based CDL outperform those trained by the ADMM approach.

  4. Convergence Results for Neural Networks via Electrodynamics

    OpenAIRE

    Panigrahy, Rina; Rahimi, Ali; Sachdeva, Sushant; Zhang, Qiuyi

    2018-01-01

    We study whether a depth two neural network can learn another depth two network using gradient descent. Assuming a linear output node, we show that the question of whether gradient descent converges to the target function is equivalent to the following question in electrodynamics: Given $k$ fixed protons in $\\mathbb{R}^d,$ and $k$ electrons, each moving due to the attractive force from the protons and repulsive force from the remaining electrons, whether at equilibrium all the electrons will ...

  5. Convergences in the diversification of bats

    OpenAIRE

    M. Brock FENTON

    2010-01-01

    Twenty-five characters or suites of characters from bats are considered in light of changes in bat classification. The characters include some associated with flower-visiting (two), echolocation (12), roosting (six), reproduction (two) and three are of unknown adaptive function. In both the 1998 and 2006 classifications of bats into suborders (Megachiroptera and Microchiroptera versus Yinpterochiroptera and Yangochiroptera, respectively), some convergences between suborders are the same (e.g....

  6. COMPARATIVE FINANCIAL STATEMENTS. CONVERGENCE VERSUS DIVERGENCE

    Directory of Open Access Journals (Sweden)

    Nicolae ECOBICI

    2010-09-01

    Full Text Available In this paper I compared the Romanian financial statements with the US GAAP financial statements in terms of two criteria: first the reference period and secondly the shape, structure and content of financial statements. Nowadays the two accounting systems, the French and Anglo-Saxon, tend to harmonize. I will present the convergences and the divergences between the financial statements of Romania, subject to OMFP 3055/2009, in parallel with the Anglo-Saxon accounting system.

  7. Design calculations for NIF convergent ablator experiments

    Directory of Open Access Journals (Sweden)

    Olson R.E.

    2013-11-01

    Full Text Available The NIF convergent ablation tuning effort is underway. In the early experiments, we have discovered that the design code simulations over-predict the capsule implosion velocity and shock flash ρr, but under-predict the hohlraum x-ray flux measurements. The apparent inconsistency between the x-ray flux and radiography data implies that there are important unexplained aspects of the hohlraum and/or capsule behavior.

  8. Convergence theorems for quasi-contractive mappings

    International Nuclear Information System (INIS)

    Chidume, C.E.

    1992-01-01

    It is proved that each of two well known fixed point iteration methods (the Mann and Ishikawa iteration methods) converges strongly, without any compactness assumption on the domain of the map, to the unique fixed point of a quasi-contractive map in real Banach spacers with property (U, α, m+1, m). These Banach spaces include the L p (or l p ) spaces, p ≥ 2. Our theorems generalize important known results. (author). 29 refs

  9. Gas-Electricity Convergence and foreclosure market

    International Nuclear Information System (INIS)

    Barquin Gil, J.

    2007-01-01

    Gas-electricity convergence is a relatively recent industrial trend. It can significantly increase energy sector efficiency. However, it also raises the possibility on anti-competitive behaviours. One of these problems is the so-called input foreclosure. It happens when a natural gas dominant firm restricts its access to its electricity sector competitors. This paper intends to briefly introduce the issue, with special focus in aspects relevant for the Spanish case. (Author)

  10. Arieti and Bowlby: convergence and direct influence.

    Science.gov (United States)

    Bacciagaluppi, Marco

    2015-09-01

    Arieti was a great specialist of schizophrenia and Bowlby was the initiator of attachment theory. Working independently on the two sides of the Atlantic, they converged on a range of topics, such as evolutionary theory, mourning, trauma, violence, and therapy as art and science. Later, Bowlby exerted a direct influence on Arieti, which Arieti acknowledged in his Love Can Be Found. Finally, the two authors cooperated in the second edition of the American Handbook of Psychiatry.

  11. Particle Acceleration in Two Converging Shocks

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xin; Wang, Na; Shan, Hao [Xinjiang Astronomical Observatory, Chinese Academy of Sciences, Urumqi 830011 (China); Giacalone, Joe [Lunar and Planetary Laboratory, University of Arizona, Tucson AZ 85721 (United States); Yan, Yihua [CAS Key Laboratory of Solar Activity, National Astronomical Observatories, Beijing 100012 (China); Ding, Mingde, E-mail: wangxin@xao.ac.cn [Key Laboratory of Modern Astronomy and Astrophysics (Nanjing University) Ministry of Education, Nanjing 210093 (China)

    2017-06-20

    Observations by spacecraft such as ACE , STEREO , and others show that there are proton spectral “breaks” with energy E {sub br} at 1–10 MeV in some large CME-driven shocks. Generally, a single shock with the diffusive acceleration mechanism would not predict the “broken” energy spectrum. The present paper focuses on two converging shocks to identify this energy spectral feature. In this case, the converging shocks comprise one forward CME-driven shock on 2006 December 13 and another backward Earth bow shock. We simulate the detailed particle acceleration processes in the region of the converging shocks using the Monte Carlo method. As a result, we not only obtain an extended energy spectrum with an energy “tail” up to a few 10 MeV higher than that in previous single shock model, but also we find an energy spectral “break” occurring on ∼5.5 MeV. The predicted energy spectral shape is consistent with observations from multiple spacecraft. The spectral “break,” then, in this case is caused by the interaction between the CME shock and Earth’s bow shock, and otherwise would not be present if Earth were not in the path of the CME.

  12. Weak convergence of Jacobian determinants under asymmetric assumptions

    Directory of Open Access Journals (Sweden)

    Teresa Alberico

    2012-05-01

    Full Text Available Let $\\Om$ be a bounded open set in $\\R^2$ sufficiently smooth and $f_k=(u_k,v_k$ and $f=(u,v$ mappings belong to the Sobolev space $W^{1,2}(\\Om,\\R^2$. We prove that if the sequence of Jacobians $J_{f_k}$ converges to a measure $\\mu$ in sense of measures andif one allows different assumptions on the two components of $f_k$ and $f$, e.g.$$u_k \\rightharpoonup u \\;\\;\\mbox{weakly in} \\;\\; W^{1,2}(\\Om \\qquad \\, v_k \\rightharpoonup v \\;\\;\\mbox{weakly in} \\;\\; W^{1,q}(\\Om$$for some $q\\in(1,2$, then\\begin{equation}\\label{0}d\\mu=J_f\\,dz.\\end{equation}Moreover, we show that this result is optimal in the sense that conclusion fails for $q=1$.On the other hand, we prove that \\eqref{0} remains valid also if one considers the case $q=1$, but it is necessary to require that $u_k$ weakly converges to $u$ in a Zygmund-Sobolev space with a slightly higher degree of regularity than $W^{1,2}(\\Om$ and precisely$$ u_k \\rightharpoonup u \\;\\;\\mbox{weakly in} \\;\\; W^{1,L^2 \\log^\\alpha L}(\\Om$$for some $\\alpha >1$.    

  13. Convergence on Self - Generated vs. Crowdsourced Ideas in Crisis Response: Comparing Social Exchange Processes and Satisfaction with Process

    DEFF Research Database (Denmark)

    Seeber, Isabella; Merz, Alexander B.; Maier, Ronald

    2017-01-01

    engage in social exchange processes to converge on a few promising ideas. Traditionally, teams work on self-generated ideas. However, in a crowdsourcing scenario, such as public participation in crisis response, teams may have to process crowd-generated ideas. To better understand this new practice......, it is important to investigate how converging on crowdsourced ideas affects the social exchange processes of teams and resulting outcomes. We conducted a laboratory experiment in which small teams working in a crisis response setting converged on self-generated or crowdsourced ideas in an emergency response...

  14. Spatial Club Convergence of Regional Economic Growth in Inland China

    Directory of Open Access Journals (Sweden)

    Chenglin Qin

    2017-07-01

    Full Text Available Spatial club convergence is a group of regions which are adjacent to each other in space and have similar initial conditions and structural features while converging towards the same steady state in the economic development. Based on the Solow model, this paper builds a theoretical model to prove the mechanism of spatial club convergence. The spatial club convergence process is explored in inland China, using the case of the Zhongyuan urban agglomeration during the years of 1993–2009. This region has been experiencing a dramatic economic development and serves as an ideal test bed of the theory of spatial club convergence. The results show that in the two periods of 1993–1999, and 1993–2009, there was spatial club convergence in the 56 regions of Zhongyuan urban agglomeration of China. The respective convergence rates were 2.0% and 1.0%. Hence, both theoretical deduction and empirical studies verify the hypothesis of spatial club convergence.

  15. WEST Physics Basis

    Science.gov (United States)

    Bourdelle, C.; Artaud, J. F.; Basiuk, V.; Bécoulet, M.; Brémond, S.; Bucalossi, J.; Bufferand, H.; Ciraolo, G.; Colas, L.; Corre, Y.; Courtois, X.; Decker, J.; Delpech, L.; Devynck, P.; Dif-Pradalier, G.; Doerner, R. P.; Douai, D.; Dumont, R.; Ekedahl, A.; Fedorczak, N.; Fenzi, C.; Firdaouss, M.; Garcia, J.; Ghendrih, P.; Gil, C.; Giruzzi, G.; Goniche, M.; Grisolia, C.; Grosman, A.; Guilhem, D.; Guirlet, R.; Gunn, J.; Hennequin, P.; Hillairet, J.; Hoang, T.; Imbeaux, F.; Ivanova-Stanik, I.; Joffrin, E.; Kallenbach, A.; Linke, J.; Loarer, T.; Lotte, P.; Maget, P.; Marandet, Y.; Mayoral, M. L.; Meyer, O.; Missirlian, M.; Mollard, P.; Monier-Garbet, P.; Moreau, P.; Nardon, E.; Pégourié, B.; Peysson, Y.; Sabot, R.; Saint-Laurent, F.; Schneider, M.; Travère, J. M.; Tsitrone, E.; Vartanian, S.; Vermare, L.; Yoshida, M.; Zagorski, R.; Contributors, JET

    2015-06-01

    With WEST (Tungsten Environment in Steady State Tokamak) (Bucalossi et al 2014 Fusion Eng. Des. 89 907-12), the Tore Supra facility and team expertise (Dumont et al 2014 Plasma Phys. Control. Fusion 56 075020) is used to pave the way towards ITER divertor procurement and operation. It consists in implementing a divertor configuration and installing ITER-like actively cooled tungsten monoblocks in the Tore Supra tokamak, taking full benefit of its unique long-pulse capability. WEST is a user facility platform, open to all ITER partners. This paper describes the physics basis of WEST: the estimated heat flux on the divertor target, the planned heating schemes, the expected behaviour of the L-H threshold and of the pedestal and the potential W sources. A series of operating scenarios has been modelled, showing that ITER-relevant heat fluxes on the divertor can be achieved in WEST long pulse H-mode plasmas.

  16. ITER technical basis

    International Nuclear Information System (INIS)

    2002-01-01

    Following on from the Final Report of the EDA(DS/21), and the summary of the ITER Final Design report(DS/22), the technical basis gives further details of the design of ITER. It is in two parts. The first, the Plant Design specification, summarises the main constraints on the plant design and operation from the viewpoint of engineering and physics assumptions, compliance with safety regulations, and siting requirements and assumptions. The second, the Plant Description Document, describes the physics performance and engineering characteristics of the plant design, illustrates the potential operational consequences foe the locality of a generic site, gives the construction, commissioning, exploitation and decommissioning schedule, and reports the estimated lifetime costing based on data from the industry of the EDA parties

  17. Ball convergence for Traub-Steffensen like methods in Banach space

    Directory of Open Access Journals (Sweden)

    Argyros Ioannis K.

    2015-12-01

    Full Text Available We present a local convergence analysis for two Traub-Steffensen-like methods in order to approximate a locally unique solution of an equation in a Banach space setting. In earlier studies such as [16, 23] Taylor expansions and hypotheses up to the third Fréchet-derivative are used. We expand the applicability of these methods using only hypotheses on the first Fréchet derivative. Moreover, we obtain a radius of convergence and computable error bounds using Lipschitz constants not given before. Numerical examples are also presented in this study.

  18. Approximating Curve and Strong Convergence of the CQ Algorithm for the Split Feasibility Problem

    Directory of Open Access Journals (Sweden)

    Xu Hong-Kun

    2010-01-01

    Full Text Available Using the idea of Tikhonov's regularization, we present properties of the approximating curve for the split feasibility problem (SFP and obtain the minimum-norm solution of SFP as the strong limit of the approximating curve. It is known that in the infinite-dimensional setting, Byrne's CQ algorithm (Byrne, 2002 has only weak convergence. We introduce a modification of Byrne's CQ algorithm in such a way that strong convergence is guaranteed and the limit is also the minimum-norm solution of SFP.

  19. Convergence Analysis for the Multiplicative Schwarz Preconditioned Inexact Newton Algorithm

    KAUST Repository

    Liu, Lulu

    2016-10-26

    The multiplicative Schwarz preconditioned inexact Newton (MSPIN) algorithm, based on decomposition by field type rather than by subdomain, was recently introduced to improve the convergence of systems with unbalanced nonlinearities. This paper provides a convergence analysis of the MSPIN algorithm. Under reasonable assumptions, it is shown that MSPIN is locally convergent, and desired superlinear or even quadratic convergence can be obtained when the forcing terms are picked suitably.

  20. Epi-convergence almost surely, in probability and in distribution

    Czech Academy of Sciences Publication Activity Database

    Lachout, Petr

    2006-01-01

    Roč. 142, č. 1 (2006), s. 187-214 ISSN 0254-5330 R&D Projects: GA ČR GA201/03/1027 Institutional research plan: CEZ:AV0Z10750506 Keywords : epi-convergence of functions * random functions * convergence almost surely * convergence in probability * convergence in distribution Subject RIV: BA - General Mathematics Impact factor: 0.589, year: 2006

  1. Modelling Convergence of Finite Element Analysis of Cantilever Beam

    African Journals Online (AJOL)

    Convergence studies are carried out by investigating the convergence of numerical results as the number of elements is increased. If convergence is not obtained, the engineer using the finite element method has absolutely no indication whether the results are indicative of a meaningful approximation to the correct solution ...

  2. The convergence of lattice solutions of linearised Regge calculus

    International Nuclear Information System (INIS)

    Barrett, J.W.; Williams, R.M.

    1988-01-01

    Sequences of configurations of linearised Regge calculus converging to plane wave solutions are constructed to illustrate an earlier result on convergence. It is shown that, for these examples, the convergence criterion filters out the solutions which do not satisfy Einstein's equations from those which do. (author)

  3. Object recognition - Convergence of vision, audition, and touch

    DEFF Research Database (Denmark)

    Kassuba, Tanja

    of object information across audition and touch or across all thee senses. Further, even though object recognition within different senses is to some degree redundant, the different senses differ with respect to their intrinsic efficiency in extracting types of information (Lederman & Klatzky, 2009...... magnetic resonance imaging (fMRI), diffusion tensor imaging (DTI), and repetitive transcranial magnetic stimulation (rTMS). The following research questions were addressed: 1. Where in the human brain does object recognition converge across vision, audition, and touch? 2. How is audio-haptic object...... recognition implemented in the human brain? 3. Are there intrinsic asymmetries in the contributions of vision and touch to visuo-haptic object recognition? In all three studies, the same set of familiar, manipulable objects were used as stimuli as they are commonly captured by all three senses. Study 1...

  4. Complex emergent dynamics of anisotropic swarms: Convergence vs oscillation

    International Nuclear Information System (INIS)

    Chu Tianguang; Wang Long; Chen Tongwen; Mu Shumei

    2006-01-01

    This paper considers an anisotropic swarm model with a simple attraction and repulsion function. It is shown that the members of a reciprocal swarm will aggregate and eventually form a cohesive cluster of finite size around the swarm center. Moreover, the swarm system is also completely stable, i.e., every solution converges to the set of equilibrium points of the system. These results are also valid for a class of non-reciprocal swarms under the detailed balance condition on coupling weights. For general non-reciprocal swarms, numerical simulations are worked out to demonstrate more complex oscillatory motions in the systems. The study provides further insight into the effect of the interaction pattern on the collective behavior of a swarm system

  5. Convergence theorems for strictly hemi-contractive maps

    International Nuclear Information System (INIS)

    Chidume, C.E.; Osilike, M.O.

    1992-04-01

    It is proved that each of two well-known fixed point iteration methods (the Mann and the Ishikawa iteration methods) converges strongly to the fixed point of strictly hemi-contractive map in real Banach spaces with property (U, λ, m+1,m), λ is an element of R, m is an element of IN. The class of strictly hemi-contractive maps includes all strictly pseudo-contractive maps with nonempty fixed point sets; and Banach spaces with property (U, λ, m+1, m), λ is an element of R, m is an element of IN include the L p (or l p ) spaces, p≥2. Our theorems generalize important known results. (author). 22 refs

  6. Three-dimensional display on computer screen free from accommodation-convergence conflict

    Science.gov (United States)

    Sun, Deen; Wang, Chenxu; Teng, Dongdong; Liu, Lilin

    2017-05-01

    Existing commercial three dimensional (3D) display technologies for computer screens, such as stereoscopic and auto-stereoscopic methods, are based on binocular parallax theory. Due to the inherent accommodation-convergence conflict, (auto-) stereoscopic displays are always suffering the visual fatigue problem. Through sequentially gating two different segments of each eye's aperture of the viewer and refreshing the display contents simultaneously, a 3D display based on Super Multi-view technology for the computer screen is proposed in this paper, which is free from the accommodation-convergence conflict. Employing custom liquid-crystal-valve array for each eye, a proof-of-concept prototype is set up and a 3D display free from accommodation-convergence conflict gets demonstrated.

  7. On Convergence with respect to an Ideal and a Family of Matrices

    Directory of Open Access Journals (Sweden)

    Jan-David Hardtke

    2014-01-01

    Full Text Available P. Das et al. recently introduced and studied the notions of strong AI-summability with respect to an Orlicz function F and AI-statistical convergence, where A is a nonnegative regular matrix and I is an ideal on the set of natural numbers. In this paper, we will generalise these notions by replacing A with a family of matrices and F with a family of Orlicz functions or moduli and study the thus obtained convergence methods. We will also give an application in Banach space theory, presenting a generalisation of Simons' sup-limsup-theorem to the newly introduced convergence methods (for the case that the filter generated by the ideal I has a countable base, continuing some of the author's previous work.

  8. NBIC-Convergence of Machinery and Basic Technologies as the Ecological Factor of Wellbeing

    Science.gov (United States)

    Zhironkin, S. A.; Kolotov, K. A.; Genin, A. E.; Agafonov, F. V.; Kovalevsky, S. A.

    2017-01-01

    The development of science and technology in the XXI century is on the way of the extensive use of natural resources. As a result, the scientific and technical progress does not initiate the reduction of environmental damage but encourages its cumulative growth. So the environmental problems have become a serious threat to social wellbeing of all mankind. The development of the core technologies doesn’t allow creating the situation in which the new knowledge would generate positive changes in the environment. Therefore, among the issues that define the future of advanced environmental technologies, and potentially significant for the understanding of the humanities, there is the phenomenon of technological convergence and, in particular, the predicted convergence of the nano-, bio-, information and cognitive technologies (NBIC). The consequence of NBIC-convergence may be the transformation of the humanity into a single global mind, which can be linked into a solid set of technologies, establishing united standards for social wellbeing and environmental technologies.

  9. Functional convergence of histone methyltransferases EHMT1 and KMT2C involved in intellectual disability and autism spectrum disorder.

    Directory of Open Access Journals (Sweden)

    Tom S Koemans

    2017-10-01

    Full Text Available Kleefstra syndrome, caused by haploinsufficiency of euchromatin histone methyltransferase 1 (EHMT1, is characterized by intellectual disability (ID, autism spectrum disorder (ASD, characteristic facial dysmorphisms, and other variable clinical features. In addition to EHMT1 mutations, de novo variants were reported in four additional genes (MBD5, SMARCB1, NR1I3, and KMT2C, in single individuals with clinical characteristics overlapping Kleefstra syndrome. Here, we present a novel cohort of five patients with de novo loss of function mutations affecting the histone methyltransferase KMT2C. Our clinical data delineates the KMT2C phenotypic spectrum and reinforces the phenotypic overlap with Kleefstra syndrome and other related ID disorders. To elucidate the common molecular basis of the neuropathology associated with mutations in KMT2C and EHMT1, we characterized the role of the Drosophila KMT2C ortholog, trithorax related (trr, in the nervous system. Similar to the Drosophila EHMT1 ortholog, G9a, trr is required in the mushroom body for short term memory. Trr ChIP-seq identified 3371 binding sites, mainly in the promoter of genes involved in neuronal processes. Transcriptional profiling of pan-neuronal trr knockdown and G9a null mutant fly heads identified 613 and 1123 misregulated genes, respectively. These gene sets show a significant overlap and are associated with nearly identical gene ontology enrichments. The majority of the observed biological convergence is derived from predicted indirect target genes. However, trr and G9a also have common direct targets, including the Drosophila ortholog of Arc (Arc1, a key regulator of synaptic plasticity. Our data highlight the clinical and molecular convergence between the KMT2 and EHMT protein families, which may contribute to a molecular network underlying a larger group of ID/ASD-related disorders.

  10. Convergence of knowledge, technology and society beyond convergence of nano-bio-info-cognitive technologies

    CERN Document Server

    Bainbridge, William; Tonn, Bruce; Whitesides, George

    2013-01-01

    Convergence of knowledge and technology for the benefit of society (CKTS) is the core opportunity for progress in the 21st century, based on five principles: (1) the interdependence of all components of nature and society, (2) enhancement of creativity and innovation through evolutionary processes of convergence that combine existing principles, and divergence that generates new ones, (3) decision analysis for research and development based on system-logic deduction, (4) higher-level cross-domain languages to generate new solutions and support transfer of new knowledge, and (5) vision-inspired basic research embodied in grand challenges. Solutions are outlined for key societal challenges, including creating new industries and jobs, improving lifelong wellness and human potential, achieving personalized and integrated healthcare and education, and securing a sustainable quality of life for all. This report provides a ten-year “NBIC2” vision within a longer-term framework for converging technology and human...

  11. A Globally Convergent Matrix-Free Method for Constrained Equations and Its Linear Convergence Rate

    Directory of Open Access Journals (Sweden)

    Min Sun

    2014-01-01

    Full Text Available A matrix-free method for constrained equations is proposed, which is a combination of the well-known PRP (Polak-Ribière-Polyak conjugate gradient method and the famous hyperplane projection method. The new method is not only derivative-free, but also completely matrix-free, and consequently, it can be applied to solve large-scale constrained equations. We obtain global convergence of the new method without any differentiability requirement on the constrained equations. Compared with the existing gradient methods for solving such problem, the new method possesses linear convergence rate under standard conditions, and a relax factor γ is attached in the update step to accelerate convergence. Preliminary numerical results show that it is promising in practice.

  12. Wavelets as basis functions in electronic structure calculations

    International Nuclear Information System (INIS)

    Chauvin, C.

    2005-11-01

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

  13. Rapid convergent evolution in wild crickets.

    Science.gov (United States)

    Pascoal, Sonia; Cezard, Timothee; Eik-Nes, Aasta; Gharbi, Karim; Majewska, Jagoda; Payne, Elizabeth; Ritchie, Michael G; Zuk, Marlene; Bailey, Nathan W

    2014-06-16

    The earliest stages of convergent evolution are difficult to observe in the wild, limiting our understanding of the incipient genomic architecture underlying convergent phenotypes. To address this, we capitalized on a novel trait, flatwing, that arose and proliferated at the start of the 21st century in a population of field crickets (Teleogryllus oceanicus) on the Hawaiian island of Kauai. Flatwing erases sound-producing structures on male forewings. Mutant males cannot sing to attract females, but they are protected from fatal attack by an acoustically orienting parasitoid fly (Ormia ochracea). Two years later, the silent morph appeared on the neighboring island of Oahu. We tested two hypotheses for the evolutionary origin of flatwings in Hawaii: (1) that the silent morph originated on Kauai and subsequently introgressed into Oahu and (2) that flatwing originated independently on each island. Morphometric analysis of male wings revealed that Kauai flatwings almost completely lack typical derived structures, whereas Oahu flatwings retain noticeably more wild-type wing venation. Using standard genetic crosses, we confirmed that the mutation segregates as a single-locus, sex-linked Mendelian trait on both islands. However, genome-wide scans using RAD-seq recovered almost completely distinct markers linked with flatwing on each island. The patterns of allelic association with flatwing on either island reveal different genomic architectures consistent with the timing of two mutational events on the X chromosome. Divergent wing morphologies linked to different loci thus cause identical behavioral outcomes--silence--illustrating the power of selection to rapidly shape convergent adaptations from distinct genomic starting points. Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Convergence in [Formula: see text]-quasicontinuous posets.

    Science.gov (United States)

    Ruan, Xiao-Jun; Xu, Xiao-Quan

    2016-01-01

    In this paper, we present one way to generalize [Formula: see text]-convergence and [Formula: see text]-convergence of nets for arbitrary posets by use of the cut operator instead of joins. Some convergence theoretical characterizations of [Formula: see text]-continuity and [Formula: see text]-quasicontinuity of posets are given. The main results are: (1) a poset P is [Formula: see text]-continuous if and only if the [Formula: see text]-convergence in P is topological; (2) P is [Formula: see text]-quasicontinuous if and only if the [Formula: see text]-convergence in P is topological.

  15. Convergence in energy consumption per capita among ASEAN countries

    International Nuclear Information System (INIS)

    Mishra, Vinod; Smyth, Russell

    2014-01-01

    We test for convergence in energy consumption per capita among ASEAN countries over the period 1971 to 2011 using the panel KPSS stationarity test and panel Lagrange multiplier (LM) unit root test. The results for the panel stationarity and unit root tests with structural breaks find support for energy convergence in ASEAN. - Highlights: • We test for convergence in energy consumption per capita among the ASEAN nations. • Univariate conventional unit root tests provide mixed evidence of convergence. • Panel unit root tests with structural breaks support convergence hypothesis

  16. A Quadratically Convergent O(square root of nL-Iteration Algorithm for Linear Programming

    National Research Council Canada - National Science Library

    Ye, Y; Gueler, O; Tapia, Richard A; Zhang, Y

    1991-01-01

    ...)-iteration complexity while exhibiting superlinear convergence of the duality gap to zero under the assumption that the iteration sequence converges, and quadratic convergence of the duality gap...

  17. Reble, a radially converging electron beam accelerator

    International Nuclear Information System (INIS)

    Ramirez, J.J.; Prestwich, K.R.

    1976-01-01

    The Reble accelerator at Sandia Laboratories is described. This accelerator was developed to provide an experimental source for studying the relevant diode physics, beam propagation, beam energy deposition in a gas using a radially converging e-beam. The nominal parameters for Reble are 1 MV, 200 kA, 20 ns e-beam pulse. The anode and cathode are concentric cylinders with the anode as the inner cylinder. The radial beam can be propagated through the thin foil anode into the laser gas volume. The design and performance of the various components of the accelerator are presented

  18. Blind image deconvolution methods and convergence

    CERN Document Server

    Chaudhuri, Subhasis; Rameshan, Renu

    2014-01-01

    Blind deconvolution is a classical image processing problem which has been investigated by a large number of researchers over the last four decades. The purpose of this monograph is not to propose yet another method for blind image restoration. Rather the basic issue of deconvolvability has been explored from a theoretical view point. Some authors claim very good results while quite a few claim that blind restoration does not work. The authors clearly detail when such methods are expected to work and when they will not. In order to avoid the assumptions needed for convergence analysis in the

  19. Can evolutionary convergence be tested on Europa?

    International Nuclear Information System (INIS)

    Chela-Flores, Julian

    2002-09-01

    A major objective in solar system exploration has to be the insertion of appropriate biology-oriented experiments in future missions. We discuss various reasons for suggesting that this type of research be considered a high priority for feasibility studies and, subsequently, for technological development of appropriate melters and submersibles. With the assumption that Darwin's theory is valid for the evolution of life anywhere in the universe, various degrees of convergent phenomena argue in favor of the conjecture that universal evolution of intelligent behavior is just a matter of time and preservation of steady planetary conditions. A preliminary test of this conjecture is feasible with experiments involving evolutionary biosignatures on Europa. (author)

  20. Convergence Analysis of a Domain Decomposition Paradigm

    Energy Technology Data Exchange (ETDEWEB)

    Bank, R E; Vassilevski, P S

    2006-06-12

    We describe a domain decomposition algorithm for use in several variants of the parallel adaptive meshing paradigm of Bank and Holst. This algorithm has low communication, makes extensive use of existing sequential solvers, and exploits in several important ways data generated as part of the adaptive meshing paradigm. We show that for an idealized version of the algorithm, the rate of convergence is independent of both the global problem size N and the number of subdomains p used in the domain decomposition partition. Numerical examples illustrate the effectiveness of the procedure.