WorldWideScience

Sample records for basis set convergence

  1. 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)

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

    Science.gov (United States)

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

    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. PMID:27208948

  3. The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit.

    Science.gov (United States)

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

    2006-07-28

    Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N(2) with the sequence of n-tuple-zeta augmented polarized (nZaP) basis sets (n=2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e(-),8orb)-CISD/3ZaP calculations gives the R(e), omega(e), omega(e)X(e), T(e), and D(e) for these eight states with rms errors of 0.0006 Angstrom, 4.43 cm(-1), 0.35 cm(-1), 0.063 eV, and 0.018 eV, respectively. PMID:16942134

  4. Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

    International Nuclear Information System (INIS)

    Systematic sequences of basis sets are used to calculate the spin-orbit splittings of the halogen atoms F, Cl, and Br in the framework of first-order perturbation theory with the Breit-Pauli operator and internally contracted configuration interaction wave functions. The effects of both higher angular momentum functions and the presence of tight functions are studied. By systematically converging the one-particle basis set, an unambiguous evaluation of the effects of correlating different numbers of electrons in the Cl treatment is carried out. Correlation of the 2p-electrons in chlorine increases the spin-orbit splitting by ∼80 cm-1, while in bromine we observe incremental increases of 130, 145, and 93 cm-1, when adding the 3d, 3p, and 2p electrons to the set of explicitly correlated electrons, respectively. For fluorine and chlorine the final basis set limit, all-electrons correlated results match the experimentally observed spin-orbit splittings to within ∼5 cm-1, while for bromine the Breit-Pauli operator underestimates the splitting by about 100 cm-1. More extensive treatment of electron correlation results in only a slight lowering of the spin-orbit matrix elements. Thus, the discrepancy for bromine is proposed to arise from the nonrelativistic character of the underlying wave function. (c) 2000 American Institute of Physics

  5. 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...... 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...

  6. On Invariant Statistically Convergence and Lacunary Invariant Statistical Convergence of Sequences of Sets

    OpenAIRE

    NIMET PANCAROGLU; FATIH NURAY

    2013-01-01

    In this paper, we define invariant convergence, lacunary invariant convergence, invariant statistical convergence, lacunary invariant statistical convergence for sequences of sets. We investigate some relations between lacunary invariant statistical convergence and invariant statistical convergence for sequences of sets.

  7. 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;

    2016-01-01

    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......), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn-Sham density functional theory (DFT) with the B3LYP exchange-correlation functional methods in combination with the second order vibrational perturbation theory (VPT2......) approach for the vibrational corrections. As basis sets the correlation consistent basis sets cc-pVXZ, aug-ccpVXZ, cc-pCVXZ and aug-cc-pCVXZ with X = D, T, Q, 5, 6 and the polarization consistent basis sets aug-pc-n and aug-pcS-n with n = 1, 2, 3, 4 were employed. Our results show, that basis set...

  8. 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}.

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

    International Nuclear Information System (INIS)

    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/Lα 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

  10. 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...

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

    International Nuclear Information System (INIS)

    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

  12. Smooth Convergence Away from Singular Sets

    CERN Document Server

    Lakzian, Sajjad

    2012-01-01

    We consider sequences of metrics, $g_j$, on a Riemannian manifold, $M$, which converge smoothly on compact sets away from a singular set $S\\subset M$, to a metric, $g_\\infty$, on $M\\setminus S$. We prove theorems which describe when $M_j=(M, g_j)$ converge in the Gromov-Hausdorff sense to the metric completion, $(M_\\infty,d_\\infty)$, of $(M\\setminus S, g_\\infty)$. To obtain these theorems, we study the intrinsic flat limits of the sequences. A new method, we call hemispherical embedding, is applied to obtain explicit estimates on the Gromov-Hausdorff and Intrinsic Flat distances between Riemannian manifolds with diffeomorphic subdomains.

  13. Property-optimized Gaussian basis sets for molecular response calculations

    Science.gov (United States)

    Rappoport, Dmitrij; Furche, Filipp

    2010-10-01

    With recent advances in electronic structure methods, first-principles calculations of electronic response properties, such as linear and nonlinear polarizabilities, have become possible for molecules with more than 100 atoms. Basis set incompleteness is typically the main source of error in such calculations since traditional diffuse augmented basis sets are too costly to use or suffer from near linear dependence. To address this problem, we construct the first comprehensive set of property-optimized augmented basis sets for elements H-Rn except lanthanides. The new basis sets build on the Karlsruhe segmented contracted basis sets of split-valence to quadruple-zeta valence quality and add a small number of moderately diffuse basis functions. The exponents are determined variationally by maximization of atomic Hartree-Fock polarizabilities using analytical derivative methods. The performance of the resulting basis sets is assessed using a set of 313 molecular static Hartree-Fock polarizabilities. The mean absolute basis set errors are 3.6%, 1.1%, and 0.3% for property-optimized basis sets of split-valence, triple-zeta, and quadruple-zeta valence quality, respectively. Density functional and second-order Møller-Plesset polarizabilities show similar basis set convergence. We demonstrate the efficiency of our basis sets by computing static polarizabilities of icosahedral fullerenes up to C720 using hybrid density functional theory.

  14. Multiple Spawning with Optimal Basis Set Expansion

    CERN Document Server

    Yang, Sandy; Kaduk, Benjamin; Martinez, Todd J

    2008-01-01

    The Full Multiple Spawning (FMS) method is designed to simulate quantum dynamics in the multi-state electronic problem. The FMS nuclear wavefunction is represented in a basis of coupled, frozen Gaussians, and the spawning procedure prescribes a means of adaptively increasing the size of the basis in order to capture population transfer between electronic states. Parent trajectories create children when passing through regions of significant nonadiabatic coupling. In order to converge branching ratios without allowing the basis to reach an impractical size, population transfer at individual spawning events should be made as effective as possible. Herein we detail a new algorithm for specifying the initial conditions of freshly spawned basis functions, one that minimizes the number of spawns needed for convergence by maximizing the efficiency of individual spawning events. Optimization is achieved by maximizing the coupling between parent and child trajectories, as a function of child position and momentum, at ...

  15. 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.

  16. 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.

  17. Many-Body Basis Set Superposition Effect.

    Science.gov (United States)

    Ouyang, John F; Bettens, Ryan P A

    2015-11-10

    The basis set superposition effect (BSSE) arises in electronic structure calculations of molecular clusters when questions relating to interactions between monomers within the larger cluster are asked. The binding energy, or total energy, of the cluster may be broken down into many smaller subcluster calculations and the energies of these subsystems linearly combined to, hopefully, produce the desired quantity of interest. Unfortunately, BSSE can plague these smaller fragment calculations. In this work, we carefully examine the major sources of error associated with reproducing the binding energy and total energy of a molecular cluster. In order to do so, we decompose these energies in terms of a many-body expansion (MBE), where a "body" here refers to the monomers that make up the cluster. In our analysis, we found it necessary to introduce something we designate here as a many-ghost many-body expansion (MGMBE). The work presented here produces some surprising results, but perhaps the most significant of all is that BSSE effects up to the order of truncation in a MBE of the total energy cancel exactly. In the case of the binding energy, the only BSSE correction terms remaining arise from the removal of the one-body monomer total energies. Nevertheless, our earlier work indicated that BSSE effects continued to remain in the total energy of the cluster up to very high truncation order in the MBE. We show in this work that the vast majority of these high-order many-body effects arise from BSSE associated with the one-body monomer total energies. Also, we found that, remarkably, the complete basis set limit values for the three-body and four-body interactions differed very little from that at the MP2/aug-cc-pVDZ level for the respective subclusters embedded within a larger cluster. PMID:26574311

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

    Directory of Open Access Journals (Sweden)

    R. Kleyle

    1987-03-01

    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.

  19. Basis set approach in the constrained interpolation profile method

    International Nuclear Information System (INIS)

    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)

  20. 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

  1. 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…

  2. Entanglement patterns in mutually unbiased basis sets

    International Nuclear Information System (INIS)

    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=pN), 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 (pN-p). It follows that the maximum number of product bases is p+1 and, when this number is realized, all remaining (pN-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.

  3. Completeness-optimized basis sets: application to ground-state electron momentum densities.

    Science.gov (United States)

    Lehtola, Jussi; Manninen, Pekka; Hakala, Mikko; Hämäläinen, Keijo

    2012-09-14

    In the current work we apply the completeness-optimization paradigm [P. Manninen and J. Vaara, J. Comput. Chem. 27, 434 (2006)] to investigate the basis set convergence of the moments of the ground-state electron momentum density at the self-consistent field level of theory. We present a black-box completeness-optimization algorithm that can be used to generate computationally efficient basis sets for computing any property at any level of theory. We show that the complete basis set (CBS) limit of the moments of the electron momentum density can be reached more cost effectively using completeness-optimized basis sets than using conventional, energy-optimized Gaussian basis sets. By using the established CBS limits, we generate a series of smaller basis sets which can be used to systematically approach the CBS and to perform calculations on larger, experimentally interesting systems. PMID:22979848

  4. 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. PMID:27002338

  5. Efficient basis for the Dicke model: II. Wave function convergence and excited states

    International Nuclear Information System (INIS)

    An extended bosonic coherent basis has been shown by Chen et al (2008 Phys. Rev. A 78 051801) and Liu T et al (2009 Phys. Rev. A 80 165308) to provide numerically exact solutions of the finite-size Dicke model. The advantages in employing this basis, as compared with the photon number (Fock) basis, are exhibited to be valid for a large region of the Hamiltonian parameter space and many excited states by analyzing the convergence in the wave functions. (paper)

  6. Efficient basis for the Dicke model: I. Theory and convergence in energy

    International Nuclear Information System (INIS)

    An extended bosonic coherent basis has been shown by Chen et al (2008 Phys. Rev. A 78 051801) and Liu et al (2009 Phys. Rev. A 80 165308) to provide numerically exact solutions of the finite-size Dicke model. The advantages in employing this basis, as compared with the photon number (Fock) basis, are exhibited to be valid for a large region of the Hamiltonian parameter space by analyzing the converged values of the ground state energy. (paper)

  7. Quantum criticality analysis by finite-size scaling and exponential basis sets

    Science.gov (United States)

    Alharbi, Fahhad H.; Kais, Sabre

    2013-04-01

    We combine the finite-size scaling method with the mesh-free spectral method to calculate quantum critical parameters for a given Hamiltonian. The basic idea is to expand the exact wave function in a finite exponential basis set and extrapolate the information about system criticality from a finite basis to the infinite basis set limit. The used exponential basis set, though chosen intuitively, allows handling a very wide range of exponential decay rates and calculating multiple eigenvalues simultaneously. As a benchmark system to illustrate the combined approach, we choose the Hulthen potential. The results show that the method is very accurate and converges faster when compared with other basis functions. The approach is general and can be extended to examine near-threshold phenomena for atomic and molecular systems based on even-tempered exponential and Gaussian basis functions.

  8. Convergence to Compact Sets of Inexact Orbits of Nonexpansive Mappings in Banach and Metric Spaces

    Directory of Open Access Journals (Sweden)

    2009-02-01

    Full Text Available We study the influence of computational errors on the convergence to compact sets of orbits of nonexpansive mappings in Banach and metric spaces. We first establish a convergence theorem assuming that the computational errors are summable and then provide examples which show that the summability of errors is necessary for convergence.

  9. The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

    CERN Document Server

    Peterson, Kirk A; Martin, Jan M L

    2014-01-01

    We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on hydrogen not present in the cc-pVnZ-F12 (n=D,T,Q) sequence.A large uncontracted 'reference' basis set is used for benchmarking. cc-pVnZ-F12 (n=D, T, Q, 5) is shown to be a convergent hierarchy. Especially the cc- pV5Z-F12(rev2) basis set can yield the valence CCSD component of total atomization energies (TAEs), without any extrapolation, to an accuracy normally associated with aug-cc-pV{5,6}Z extrapolations. SCF components are functionally at the basis set limit, while the MP2 limit can be approached to as little as 0.01 kcal/mol without extrapolation. The determination of (T) appears to be the most difficult of the three components and cannot presently be accomplished without extrapolation or scaling. (T) extrapolation from cc-pV{T,Q}Z-F12 basis sets, combined with CCSD-F1...

  10. Faster learning algorithm convergence utilizing a combined time-frequency representation as basis

    Science.gov (United States)

    Hendriks, A. J.; Uys, Hermann; du Plessis, Anton; Steenkamp, Christine

    2013-10-01

    Light is capable of directly manipulating and probing molecular dynamics at its most fundamental level. One versatile approach to influencing such dynamics exploits temporally shaped femtosecond laser pulses. Oftentimes the control mechanisms necessary to induce a desired reaction cannot be determined theoretically a priori. However under certain circumstances these mechanisms can be extracted experimentally through trial and error. This can be implemented systematically by using an evolutionary learning algorithm (LA) with closed loop feedback. Most frequently, pulse shaping algorithms operate within either the time or frequency domain, however seldom both. This may influence the physical insight gained due to dependence on the search basis, as well as influence the speed the algorithm takes to converge. As an alternative to the Fourier domain basis, we make use of a combined time-frequency representation known as the von Neumann basis where we observe temporal and spectral effects at the same time. We report on the numerical and experimental results obtained using the Fourier, as well as the von Neumann basis to maximize the second harmonic generation (SHG) output in a non-linear crystal. We show that the von Neumann representation converges faster than the Fourier domain when compared to searches in the Fourier domain. We also show a reduced parameter space is required for the Fourier domain to converge efficiently, but not for von Neumann domain. Finally we show the highest SHG signal is not only a consequence of the shortest pulse, but that the pulse central frequency also plays a key role. Taken together these results suggest that the von Neumann basis can be used as a viable alternative to the Fourier domain with improved convergence time and potentially deeper physical insight.

  11. Non-Standard Rates of Convergence of Criterion-Function-Based Set Estimators

    OpenAIRE

    Jason R. Blevins

    2013-01-01

    This paper establishes conditions for consistency and potentially non-standard rates of convergence for set estimators based on contour sets of criterion functions. These conditions cover the standard parametric rate $n^{-1/2}$, non-standard polynomial rates such as $n^{-1/3}$, and an extreme case of arbitrarily fast convergence. We also establish the validity of a subsampling procedure for constructing confidence sets for the identified set. We then provide more convenient sufficient conditi...

  12. Convergence of hausdorff approximation methods for the Edgeworth-Pareto hull of a compact set

    Science.gov (United States)

    Efremov, R. V.

    2015-11-01

    The Hausdorff methods comprise an important class of polyhedral approximation methods for convex compact bodies, since they have an optimal convergence rate and possess other useful properties. The concept of Hausdorff methods is extended to a problem arising in multicriteria optimization, namely, to the polyhedral approximation of the Edgeworth-Pareto hull (EPH) of a convex compact set. It is shown that the sequences of polyhedral sets generated by Hausdorff methods converge to the EPH to be approximated. It is shown that the Estimate Refinement method, which is most frequently used to approximate the EPH of convex compact sets, is a Hausdorff method and, hence, generates sequences of sets converging to the EPH.

  13. Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules

    CERN Document Server

    Gidofalvi, Gergely

    2014-01-01

    Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of the anti-Hermitian contracted Schr{\\"o}dinger equation (ACSE) for the one- and two-electron reduced density matrices (RDMs) to generate an approximate set of natural orbitals for strongly correlated quantum systems. The natural-orbital basis set is truncated to generate a molecule-optimized basis set whose rank matches that of a standard correlation-consistent basis set optimized for the atoms. We show that basis-set truncation by approximate natural orbitals can be viewed as a one-electron unitary transformation of the Hamiltonian operator and suggest an extension of approximate natural-orbital truncations through two-electron unitary transformations of the Hamiltonian operator, such as those employed in the solution of the ACSE. The molecule-optimized basis set from the ACS...

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

    Science.gov (United States)

    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. PMID:27315105

  15. Real ${\\mathcal L}^2$ basis-set-size scaling of energies and widths of resonance states

    CERN Document Server

    Pont, Federico M; Osenda, Omar

    2011-01-01

    The resonance states of one-particle Hamiltonians are studied using variational expansions with real basis-set functions. The resonance energies, $E_r$, and widths, $\\Gamma$, are calculated using the density of states and an ${\\mathcal L}^2$ golden rule-like formula, respectively. We present a recipe to select adequately some solutions of the variational problem. The set of approximate energies obtained show a very regular behaviour with the basis-set size, $N$. Indeed, these particular variational eigenvalues show a quite simple scaling behaviour and convergence when $N\\rightarrow \\infty$. Following the same prescription to choose particular solutions of the variational problem we obtain a set of approximate widths. Using the scaling function that characterizes the behaviour of the approximate energies as a guide, it is possible to find a very good approximation to the actual value of the resonance width.

  16. 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

    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......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...

  17. 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....

  18. Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis set

    International Nuclear Information System (INIS)

    The authors consider the problem of computing tunneling matrix elements for bridge-mediated electron transfer reactions using the Loewdin [J. Math. Phys. 3, 969 (1962); J. Mol. Spectrosc. 13, 326 (1964)] projection-iteration technique with a nonorthogonal basis set. They compare the convergence properties of two different Loewdin projections, one containing the overlap matrix S and the other containing the inverse S-1 in the projected Hamiltonian. It was suggested in the literature that the projected Hamiltonian with S-1 has better convergence properties compared to the projected Hamiltonian with S. The authors test this proposal using a simple analytical model, and ab initio Hartree-Fock calculations on different molecules with several types of basis sets. Their calculations show that, for Gaussian-type basis sets, the projected Hamiltonian containing S has the best convergence properties, especially for diffuse basis sets and in the strong coupling limit. The limit of diffuse basis sets is relevant to tunneling matrix element calculations involving excited states and anionic electron transfer

  19. Convergence of many-body wavefunction expansions using a plane wave basis in the thermodynamic limit

    CERN Document Server

    Shepherd, James J

    2016-01-01

    Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of $n_{occ}^6 n_{virt}^4$ could be separated into $n_{occ}^6$ and $n_{virt}^4$ costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and coworkers, containing coupled cluster doubles energies for the 2DEG for $r_s=$ 0.5, 1.0 and 2.0 a.u.~at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. This approach allows for the combination of methods which separate...

  20. Application of discrete basis set methods to the Dirac equation

    International Nuclear Information System (INIS)

    The basis sets described provide a convenient method for the direct relativistic calculation of a wide variety of atomic properties. Results have been obtained for the ground state polarizability, and the 2s/sub 1/2/-1s/sub 1/2/ two-photon transition rate of hydrogenic ions. The latter calculation includes all retardation effects and contributions from higher photon multipoles

  1. Relativistic LCAO with Minimax Principle and New Balanced Basis Sets

    OpenAIRE

    Zhang, Hui

    2008-01-01

    Relativistic density functional theory is widely applied in molecular calculations with heavy atoms, where relativistic and correlation effects are on the same footing. Variational stability of the Dirac Hamiltonian is a very important field of research from the beginning of relativistic molecular calculations on, among efforts for accuracy, efficiency, and density functional formulation, etc. Approximations of one- or two-component methods and searching for suitable basis sets are two major ...

  2. The convergence of double Fourier-Haar series over homothetic copies of sets

    International Nuclear Information System (INIS)

    The paper is concerned with the convergence of double Fourier- Haar series with partial sums taken over homothetic copies of a given bounded set W⊂R+2 containing the intersection of some neighbourhood of the origin with R+2. It is proved that for a set W from a fairly broad class (in particular, for convex W) there are two alternatives: either the Fourier-Haar series of an arbitrary function f∈L([0,1]2) converges almost everywhere or Lln+ L([0,1]2) is the best integral class in which the double Fourier-Haar series converges almost everywhere. Furthermore, a characteristic property is obtained, which distinguishes which of the two alternatives is realized for a given W. Bibliography: 12 titles. (paper)

  3. Coupled-cluster based basis sets for valence correlation calculations

    Science.gov (United States)

    Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J.

    2016-03-01

    Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via (-3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within "chemical accuracy" of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.

  4. Correlation consistent basis sets for actinides. I. The Th and U atoms

    Energy Technology Data Exchange (ETDEWEB)

    Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2015-02-21

    New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2

  5. Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: a basis set and correlation study.

    Science.gov (United States)

    Kjaer, Hanna; Nielsen, Monia R; Pagola, Gabriel I; Ferraro, Marta B; Lazzeretti, Paolo; Sauer, Stephan P A

    2012-09-01

    In this article, we present the so far most extended investigation of the calculation of the coupling constant polarizability of a molecule. The components of the coupling constant polarizability are derivatives of the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constant with respect to an external electric field and play an important role for both chiral discrimination and solvation effects on NMR coupling constants. In this study, we illustrate the effects of one-electron basis sets and electron correlation both at the level of density functional theory as well as second-order polarization propagator approximation for the small molecule hydrogen peroxide, which allowed us to perform calculations with the largest available basis sets optimized for the calculation of NMR coupling constants. We find a systematic but rather slow convergence with the one-electron basis set and that augmentation functions are required. We observe also large and nonsystematic correlation effects with significant differences between the density functional and wave function theory methods. PMID:22618604

  6. Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudpotentials

    OpenAIRE

    Petruzielo, Frank R.; Toulouse, Julien; Umrigar, C. J.

    2010-01-01

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multi-configurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis...

  7. An efficient basis set representation for calculating electrons in molecules

    CERN Document Server

    Jones, Jeremiah R; Lawler, Keith V; Vecharynski, Eugene; Ibrahim, Khaled Z; Williams, Samuel; Abeln, Brant; Yang, Chao; Haxton, Daniel J; McCurdy, C William; Li, Xiaoye S; Rescigno, Thomas N

    2015-01-01

    The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and proper...

  8. Convergent Dual Bounds Using an Aggregation of Set-Covering Constraints for Capacitated Problems

    OpenAIRE

    Porumbel, Daniel Cosmin; Clautiaux, François

    2013-01-01

    Extended formulations are now widely used to solve hard combinatorial optimization problems. Such formulations have prohibitively-many variables and are generally solved via Column Generation (CG). CG algorithms are known to have frequent convergence issues, and, up to a sometimes large number of iterations, classical Lagrangian dual bounds may be weak. This paper is devoted to set-covering problems in which all elements to cover require a given \\emph{resource consumption} and all feasible co...

  9. Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

    Science.gov (United States)

    Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

    2014-11-01

    The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

  10. Open-ended recursive calculation of single residues of response functions for perturbation-dependent basis sets.

    Science.gov (United States)

    Friese, Daniel H; Ringholm, Magnus; Gao, Bin; Ruud, Kenneth

    2015-10-13

    We present theory, implementation, and applications of a recursive scheme for the calculation of single residues of response functions that can treat perturbations that affect the basis set. This scheme enables the calculation of nonlinear light absorption properties to arbitrary order for other perturbations than an electric field. We apply this scheme for the first treatment of two-photon circular dichroism (TPCD) using London orbitals at the Hartree-Fock level of theory. In general, TPCD calculations suffer from the problem of origin dependence, which has so far been solved by using the velocity gauge for the electric dipole operator. This work now enables comparison of results from London orbital and velocity gauge based TPCD calculations. We find that the results from the two approaches both exhibit strong basis set dependence but that they are very similar with respect to their basis set convergence. PMID:26574270

  11. Radiobiological basis for setting neutron radiation safety standards

    International Nuclear Information System (INIS)

    Present neutron standards, adopted more than 20 yr ago from a weak radiobiological data base, have been in doubt for a number of years and are currently under challenge. Moreover, recent dosimetric re-evaluations indicate that Hiroshima neutron doses may have been much lower than previously thought, suggesting that direct data for neutron-induced cancer in humans may in fact not be available. These recent developments make it urgent to determine the extent to which neutron cancer risk in man can be estimated from data that are available. Two approaches are proposed here that are anchored in particularly robust epidemiological and experimental data and appear most likely to provide reliable estimates of neutron cancer risk in man. The first approach uses gamma-ray dose-response relationships for human carcinogenesis, available from Nagasaki (Hiroshima data are also considered), together with highly characterized neutron and gamma-ray data for human cytogenetics. When tested against relevant experimental data, this approach either adequately predicts or somewhat overestimates neutron tumorigenesis (and mutagenesis) in animals. The second approach also uses the Nagasaki gamma-ray cancer data, but together with neutron RBEs from animal tumorigenesis studies. Both approaches give similar results and provide a basis for setting neutron radiation safety standards. They appear to be an improvement over previous approaches, including those that rely on highly uncertain maximum neutron RBEs and unnecessary extrapolations of gamma-ray data to very low doses. Results suggest that, at the presently accepted neutron dose limit of 0.5 rad/yr, the cancer mortality risk to radiation workers is not very different from accidental mortality risks to workers in various nonradiation occupations

  12. Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer

    International Nuclear Information System (INIS)

    The multireference configuration-interaction (MR-CI) method is used to calculate the binding energy of the He dimer. The convergence of the binding energy to the configuration-set limit (full-CI) is followed by progressively extending the multireference configuration set. Two variants of the Pople size-extensivity correction are applied. The distance dependence of the corrections and hence the effect upon the binding energy turns out to be very small. The effect of orbital optimization is studied and it is shown that it is sufficient to optimize the orbitals used for the multireference space in an atomic multiconfiguration self-consistent field (MCSCF) calculation. In a basis of 50 atomic orbitals, the full-CI binding energy of -9.08 K can be reproduced to 0.00 K (0.02 K) in calculations using only 37 (27) reference configurations, built from the atomic 1s, 2s, 2p, and 3s natural orbitals. Using a very large basis, the 37-reference set gives a best binding energy of -10.87 K, in satisfactory agreement with Aziz's recent semiempirical result of -10.95 K. These findings suggest that the MR-CI method can be developed into an efficient tool for calculating accurate van der Waals interaction energies for larger systems

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

    CERN Document Server

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

    2015-01-01

    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 accuracy required in practice. Since the adaptive local basis set has implicit dependence on a...

  14. Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions

    Science.gov (United States)

    Nikolaev, A. V.; Lamoen, D.; Partoens, B.

    2016-07-01

    In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the u ˙ l -component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets.

  15. Network Decomposition and Maximum Independent Set Part Ⅰ: Theoretic Basis

    Institute of Scientific and Technical Information of China (English)

    朱松年; 朱嫱

    2003-01-01

    The structure and characteristics of a connected network are analyzed, and a special kind of sub-network, which can optimize the iteration processes, is discovered. Then, the sufficient and necessary conditions for obtaining the maximum independent set are deduced. It is found that the neighborhood of this sub-network possesses the similar characters, but both can never be allowed incorporated together. Particularly, it is identified that the network can be divided into two parts by a certain style, and then both of them can be transformed into a pair sets network, where the special sub-networks and their neighborhoods appear alternately distributed throughout the entire pair sets network. By use of this characteristic, the network decomposed enough without losing any solutions is obtained. All of these above will be able to make well ready for developing a much better algorithm with polynomial time bound for an odd network in the the application research part of this subject.

  16. Tweedie convergence: a mathematical basis for Taylor's power law, 1/f noise, and multifractality.

    Science.gov (United States)

    Kendal, Wayne S; Jørgensen, Bent

    2011-12-01

    Plants and animals of a given species tend to cluster within their habitats in accordance with a power function between their mean density and the variance. This relationship, Taylor's power law, has been variously explained by ecologists in terms of animal behavior, interspecies interactions, demographic effects, etc., all without consensus. Taylor's law also manifests within a wide range of other biological and physical processes, sometimes being referred to as fluctuation scaling and attributed to effects of the second law of thermodynamics. 1/f noise refers to power spectra that have an approximately inverse dependence on frequency. Like Taylor's law these spectra manifest from a wide range of biological and physical processes, without general agreement as to cause. One contemporary paradigm for 1/f noise has been based on the physics of self-organized criticality. We show here that Taylor's law (when derived from sequential data using the method of expanding bins) implies 1/f noise, and that both phenomena can be explained by a central limit-like effect that establishes the class of Tweedie exponential dispersion models as foci for this convergence. These Tweedie models are probabilistic models characterized by closure under additive and reproductive convolution as well as under scale transformation, and consequently manifest a variance to mean power function. We provide examples of Taylor's law, 1/f noise, and multifractality within the eigenvalue deviations of the Gaussian unitary and orthogonal ensembles, and show that these deviations conform to the Tweedie compound Poisson distribution. The Tweedie convergence theorem provides a unified mathematical explanation for the origin of Taylor's law and 1/f noise applicable to a wide range of biological, physical, and mathematical processes, as well as to multifractality. PMID:22304168

  17. Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

    International Nuclear Information System (INIS)

    New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of the spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons

  18. Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit.

    Science.gov (United States)

    Shepherd, James J

    2016-07-21

    Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of nocc (6)nvirt (4) could be separated into nocc (6) and nvirt (4) costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and co-workers, containing 2D uniform electron gas coupled cluster doubles energies for rs = 0.5, 1.0, and 2.0 a.u. at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. We then use this method to obtain similar results for the 3D electron gas at rs = 1.0, 2.0, and 5.0 a.u. and make comparison to the Ceperley-Alder quantum Monte Carlo results. This approach allows for the combination of methods which separately address finite size effects and basis set incompleteness error. PMID:27448865

  19. Communication: Convergence of many-body wave-function expansions using a plane-wave basis in the thermodynamic limit

    Science.gov (United States)

    Shepherd, James J.

    2016-07-01

    Basis set incompleteness error and finite size error can manifest concurrently in systems for which the two effects are phenomenologically well-separated in length scale. When this is true, we need not necessarily remove the two sources of error simultaneously. Instead, the errors can be found and remedied in different parts of the basis set. This would be of great benefit to a method such as coupled cluster theory since the combined cost of nocc 6 nvirt 4 could be separated into nocc 6 and nvirt 4 costs with smaller prefactors. In this Communication, we present analysis on a data set due to Baardsen and co-workers, containing 2D uniform electron gas coupled cluster doubles energies for rs = 0.5, 1.0, and 2.0 a.u. at a wide range of basis set sizes and particle numbers. In obtaining complete basis set limit thermodynamic limit results, we find that within a small and removable error the above assertion is correct for this simple system. We then use this method to obtain similar results for the 3D electron gas at rs = 1.0, 2.0, and 5.0 a.u. and make comparison to the Ceperley-Alder quantum Monte Carlo results. This approach allows for the combination of methods which separately address finite size effects and basis set incompleteness error.

  20. Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudopotentials

    Science.gov (United States)

    Petruzielo, F. R.; Toulouse, Julien; Umrigar, C. J.

    2011-02-01

    A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

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

    Science.gov (United States)

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

    2016-05-01

    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.

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

    Science.gov (United States)

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

    2016-01-01

    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. PMID:27216133

  3. Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

    Science.gov (United States)

    Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

    2007-01-01

    The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

  4. Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.

    Science.gov (United States)

    Cheeseman, James R; Frisch, Michael J

    2011-10-11

    We present a systematic study of the basis set dependence of the backscattering vibrational Raman intensities and Raman Optical Activity (ROA) intensity differences. The accuracies of computed Raman intensities and ROA intensity differences for a series of commonly used basis sets are reported, relative to large reference basis sets, using the B3LYP density functional. This study attempts to separately quantify the relative accuracies obtained from particular basis set combinations: one for the geometry optimization and force field computation and the other for the computation of Raman and ROA tensors. We demonstrate here that the basis set requirements for the geometry and force fields are not similar to those of the Raman and ROA tensors. The Raman and ROA tensors require basis sets with diffuse functions, while geometry optimizations and force field computations typically do not. Eleven molecules were examined: (S)-methyloxirane, (S)-methylthirane, (R)-epichlorhydrin, (S)-CHFClBr, (1S,5S)-α-pinene, (1S,5S)-β-pinene, (1S,4S)-norborneneone, (M)-σ-[4]-helicene, an enone precursor to a cytotoxic sesquiterpene, the gauche-gauche conformer of the monosaccharide methyl-β-d-glucopyranose, and the dipeptide Ac-(alanine)2-NH2. For the molecules examined here, intensities and intensity differences obtained from Raman and ROA tensors computed using the aug-cc-pVDZ basis set are nearly equivalent to those computed with the larger aug-cc-pVTZ basis set. We find that modifying the aug-cc-pVDZ basis set by removing the set of diffuse d functions on all atoms (while keeping the diffuse s and p sets), denoted as aug(sp)-cc-pVDZ, results in a basis set which is significantly faster without much reduction in the overall accuracy. In addition, the popular rDPS basis set introduced by Zuber and Hug offers a good compromise between accuracy and efficiency. The combination of either the aug(sp)-pVDZ or rDPS basis for the computation of the Raman and ROA tensors with the 6-31G

  5. Contraction of completeness-optimized basis sets: application to ground-state electron momentum densities.

    Science.gov (United States)

    Lehtola, Susi; Manninen, Pekka; Hakala, Mikko; Hämäläinen, Keijo

    2013-01-28

    Completeness-optimization is a novel method for the formation of one-electron basis sets. Contrary to conventional methods of basis set generation that optimize the basis set with respect to ground-state energy, completeness-optimization is a completely general, black-box method that can be used to form cost-effective basis sets for any wanted property at any level of theory. In our recent work [J. Lehtola, P. Manninen, M. Hakala, and K. Hämäläinen, J. Chem. Phys. 137, 104105 (2012)] we applied the completeness-optimization approach to forming primitive basis sets tuned for calculations of the electron momentum density at the Hartree-Fock (HF) level of theory. The current work extends the discussion to contracted basis sets and to the post-HF level of theory. Contractions are found to yield significant reductions in the amount of functions without compromising the accuracy. We suggest polarization-consistent and correlation-consistent basis sets for the first three rows of the periodic table, which are completeness-optimized for electron momentum density calculations. PMID:23387570

  6. 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.

  7. 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

    2015-09-01

    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

  8. Basis Set Recommendations for DFT Calculations of Gas-Phase Optical Rotation at Different Wavelengths

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Jensen, Frank; Kongsted, Jacob

    2012-01-01

    Even for pure substances, the deduction of the absolute configuration is not always straightforward since there is no direct link between the magnitude and sign of the optical rotation and the absolute configuration. It would be very useful to use computations of the optical rotation to link...... experimentally measured optical rotations to an absolute configuration. Such electronic structure calculations of the optical rotation typically employ regular energy optimized basis sets from wave function theory, and especially the aug-cc-pVDZ basis set has been popular. Here, we have carried out extrapolation...... 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...

  9. Gaussian Basis Set Optimization for Excited Helium and Helium-like Ions

    Czech Academy of Sciences Publication Activity Database

    Šmydke, Jan; Kaprálová-Žďánská, Petra Ruth

    Mariapfarr : Univerzity of Graz, 2012. [Central European Symposium on Theoretical Chemistry /11./. 25.09.2011-28.09.2011, Mariapfarr] Institutional support: RVO:61388955 Keywords : helium * Gaussian basis set oprimization Subject RIV: CF - Physical ; Theoretical Chemistry

  10. Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

    CERN Document Server

    Boese, A D; Martin, J M L; Klopper, Wim; Martin, Jan M. L.

    2005-01-01

    In a previous contribution (Mol. Phys. {\\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation. The fairly good performance of double-zeta plus polarization basis sets for frequencies results from an error compensation between basis set incompleteness and the intrinsic error of exchange-correlation functionals. Triple-zeta plus polarization basis sets are recommended, with an additional high-exponent $d$ function on second-row atoms. All conventional hybrid GGA functionals perform about equally well: high-exchange hybrid GGA and meta-GGA functionals designed for kinetics yield poor results, with the exception of of the very recently de...

  11. 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…

  12. Convergence and the Cauchy Property of Sequences in the Setting of Actual Infinity

    Science.gov (United States)

    Shipman, Barbara A.

    2013-01-01

    Traditional definitions, language, and visualizations of convergence and the Cauchy property of sequences convey a sense of the sequence as a potentially infinite process rather than an actually infinite object. This has a deep-rooted influence on how we think about and teach concepts on sequences, particularly in undergraduate calculus and…

  13. 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; Sauer, Stephan P. A.

    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...

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

    Science.gov (United States)

    Seino, Junji; Nakai, Hiromi

    2016-09-30

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

  15. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

    International Nuclear Information System (INIS)

    A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree–Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the “localized” and “delocalized” regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the “delocalized” regions and the atom-centered Gaussian functions are used to represent the “localized” regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree–Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species

  16. An effective scheme for selecting basis sets for ab initio calculations

    Institute of Scientific and Technical Information of China (English)

    张瑞勤; 黄建华; 步宇翔; 韩克利; 李述汤; 何国钟

    2000-01-01

    An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. whereas, for the positively charged atoms, the size of basis set may be reduced. it is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hy-drogen-bonding, weak interactions, functional

  17. Representability of Bloch states on Projector-augmented-wave (PAW) basis sets

    Science.gov (United States)

    Agapito, Luis; Ferretti, Andrea; Curtarolo, Stefano; Buongiorno Nardelli, Marco

    2015-03-01

    Design of small, yet `complete', localized basis sets is necessary for an efficient dual representation of Bloch states on both plane-wave and localized basis. Such simultaneous dual representation permits the development of faster more accurate (beyond DFT) electronic-structure methods for atomistic materials (e.g. the ACBN0 method.) by benefiting from algorithms (real and reciprocal space) and hardware acceleration (e.g. GPUs) used in the quantum-chemistry and solid-state communities. Finding a `complete' atomic-orbital basis (partial waves) is also a requirement in the generation of robust and transferable PAW pseudopotentials. We have employed the atomic-orbital basis from available PAW data sets, which extends through most of the periodic table, and tested the representability of Bloch states on such basis. Our results show that PAW data sets allow systematic and accurate representability of the PAW Bloch states, better than with traditional quantum-chemistry double-zeta- and double-zeta-polarized-quality basis sets.

  18. An effective scheme for selecting basis sets for ab initio calculations

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    An effective scheme for selecting economical basis sets for ab initio calculations has been proposed for wide-range systems based on the analysis of different functions in the currently used basis sets. Accordingly, the selection of the basis sets should be made according to the different properties and real chemical surrounding of the atoms in the systems. For normal systems, the size and level of the basis sets used for the descriptions of the constituent atoms should be increased from left to right according to the position of the atom in the periodic table. Moreover, the more the atom is negatively charged, the more the basis functions and suitable polarization functions and diffuse functions should be utilized. Whereas, for the positively charged atoms, the size of basis set may be reduced. It is not necessary to use the polarization and diffuse functions for the covalently saturated atoms with normal valence states. However, for the system involving hydrogen-bonding, weak interactions, functional groups, metallic bonding with zero valence or low positive valence, and other sensitive interactions, the polarization and diffuse functions must be used. With this scheme, reliable calculation results may be obtained with suitable basis sets and smaller computational capability. By detailed analysis of a series of systems, it has been demonstrated that this scheme is very practical and effective. This scheme may be used in Hartree-Fock, M?ller-Plesset and density functional theoretical calculations. It is expected that the scheme would find important applications in the extensive calculations of large systems in chemistry, materials science, and life and biological sciences.

  19. Basis set effects on the Hartree-Fock description of confined many-electron atoms

    International Nuclear Information System (INIS)

    In this work, the basis sets designed by Clementi, Bunge and Thakkar, for atomic systems, have been used to obtain the electronic structure of confined many-electron atoms by using Roothaan's approach in the Hartree-Fock context with a new code written in C, which uses the message-passing interface library. The confinement was imposed as Ludeña suggested to simulate walls with infinity potential. For closed-shell atoms, the Thakkar basis set functions give the best total energies (TE) as a function of the confinement radius, obtaining the following ordering: TE(Thakkar) < TE(Bunge) < TE(Clementi). However, for few open-shell atoms this ordering is not preserved and a trend, for the basis sets, is not observed. Although there are differences between the TE predicted by these basis set functions, the corresponding pressures are similar to each other; it means that changes in the total energy are described almost in the same way by using any of these basis sets. By analysing the total energy as a function of the inverse of the volume we propose an equation of state; for regions of small volumes, this equation predicts that the pressure is inversely proportional to the square of the volume.

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

    Science.gov (United States)

    Shuttleworth, I. G.

    2015-11-01

    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.

  1. 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.

  2. Thin-skinned salt tectonics as a response to crustal movements in a recent convergent setting

    Science.gov (United States)

    Vendeville, Bruno; Gaullier, Virginie; Deverchere, Jacques; Sage, Françoise

    2014-05-01

    Published data from the seismic survey "MARADJA 1" conducted in August and September 2003 offshore the Algerian coast have imaged the Messinian salt response to tectonic activity within the basement. This helps to understand how the vertical movements of basement blocks have been recorded by thin-skinned salt tectonics. The area is undergoing crustal convergence, as attested by the Boumerdes earthquake (magnitude 6.8), which happened in 2003. The seismic data have revealed the presence of an elevated plateau, forming a 3D promontory restricted to the area offshore Algiers and is absent west and east of that area. The promontory is likely related to the contractional reactivation of the margin, as was recorded by subsalt thrusts mapped by Domzig et al. (2006). The data provided additional information on the deformation of the Messinian mobile evaporite unit and its Plio-Quaternary overburden. Margin-perpendicular profiles show mostly compressional features (anticlines and synclines) that had little or no activity during Messinian times. By contrast, margin-parallel profiles clearly show that extensional, reactive salt diapiric ridges formed early, as early as the time of deposition of the Messinian Upper Unit, as recorded by fan-shaped strata. These ridges have recorded E-W, thin-skinned gravity gliding above the Messinian salt, as a response to the rise of the basement plateau. We tested this hypothesis using analogue models. Indeed, the rise of the plateau generated preferential E-W extension above the salt, rather than N-S, which was prevented by the compressional regional tectonic stresses related to the convergence of the African and European plates.

  3. 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.

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

    Science.gov (United States)

    Borges, A; Solomon, G C

    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. PMID:27208940

  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. 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

    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...

  7. Ca+ centers for hydrogen storage: An accurate many-body study with large basis sets

    CERN Document Server

    Purwanto, Wirawan; Virgus, Yudistira; Zhang, Shiwei

    2011-01-01

    Weak H2 physisorption energies present a significant challenge to even the best correlated theoretical many-body methods. We use the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to accurately predict the binding energy of Ca+ - 4H2. Attention has recently focused on this model chemistry to test the reliability of electronic structure methods for H2 binding on dispersed alkaline earth metal centers. A modified Cholesky decomposition is implemented to realize the Hubbard-Stratonovich transformation efficiently with large Gaussian basis sets. We employ the largest correlation-consistent Gaussian type basis sets available, up to cc-pCV5Z for Ca, to accurately extrapolate to the complete basis limit. The calculated potential energy curve exhibits binding with a double-well structure.

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

    International Nuclear Information System (INIS)

    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.)

  9. A new selection method for high-dimensionial instrumental setting: application to the Growth Rate convergence hypothesis

    CERN Document Server

    Mougeot, Mathilde; Tribouley, Karine

    2011-01-01

    This paper investigates the problem of selecting variables in regression-type models for an "instrumental" setting. Our study is motivated by empirically verifying the conditional convergence hypothesis used in the economical literature concerning the growth rate. To avoid unnecessary discussion about the choice and the pertinence of instrumental variables, we embed the model in a very high dimensional setting. We propose a selection procedure with no optimization step called LOLA, for Learning Out of Leaders with Adaptation. LOLA is an auto-driven algorithm with two thresholding steps. The consistency of the procedure is proved under sparsity conditions and simulations are conducted to illustrate the practical good performances of LOLA. The behavior of the algorithm is studied when instrumental variables are artificially added without a priori significant connection to the model. Using our algorithm, we provide a solution for modeling the link between the growth rate and the initial level of the gross domest...

  10. Truncated spherical-wave basis set for first-principles pseudopotential calculations

    Science.gov (United States)

    Monserrat, B.; Haynes, P. D.

    2010-11-01

    Analytic results for two- and three-centre integrals are derived for the truncated spherical-wave basis set designed for first-principles pseudopotential calculations within density-functional theory. These allow the overlap, kinetic energy and non-local pseudopotential matrix elements to be calculated efficiently and accurately. In particular, the scaling of the computational effort with maximum angular momentum component is dramatically improved and the projection method takes full account of the discontinuities in the basis functions arising from their localization within spherical regions.

  11. $I_{sigma}$-Convergence

    OpenAIRE

    Nuray, Fatih; Gök, Hafize; ULUSU, Uğur

    2011-01-01

    In this paper, the concepts of $sigma$-uniform density of subsets A of the set $mathbb{N}$ of positive integers and corresponding $I_{sigma}$-convergence were introduced. Furthermore, inclusion relations between $I_{sigma}$-convergence and invariant convergence also $I_{sigma}$-convergence and $[V_{sigma}]_{p}$-convergence were given.

  12. 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). PMID:19382176

  13. Structural Identification of Nonlinear Static System on Basis of Analysis Sector Sets

    Directory of Open Access Journals (Sweden)

    Nikolay Karabutov

    2013-12-01

    Full Text Available Methods of structural identification of static systems with a vector input and several nonlinearities in the conditions of uncertainty are considered. We consider inputs irregular. The concept of structural space is introduced. In this space special structures (virtual portraits are analyzed. The Holder condition is applied to construction of sector set, to which belongs a virtual portrait of system of identification. Criteria of decision-making on a class of nonlinear functions on the basis of the analysis of proximity of sector sets are described. Procedures of an estimation of structural parameters of two classes of nonlinearities are stated: power and a hysteresis.

  14. Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields

    OpenAIRE

    Boese, A. Daniel; Klopper, Wim; Martin, Jan M. L.

    2005-01-01

    In a previous contribution (Mol. Phys. {\\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic functions beyond the RRHO (rigid rotor-harmonic oscillator) approximation. The fairly good perf...

  15. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

    International Nuclear Information System (INIS)

    We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen

  16. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations.

    Science.gov (United States)

    Sorella, S; Devaux, N; Dagrada, M; Mazzola, G; Casula, M

    2015-12-28

    We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen. PMID:26723656

  17. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sorella, S., E-mail: sorella@sissa.it [International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy and INFM Democritos National Simulation Center, Trieste (Italy); Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr [Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Mazzola, G., E-mail: gmazzola@phys.ethz.ch [Theoretische Physik, ETH Zurich, 8093 Zurich (Switzerland); Casula, M., E-mail: michele.casula@impmc.upmc.fr [CNRS and Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, Université Pierre et Marie Curie, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

    2015-12-28

    We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.

  18. Accelerating the convergence of replica exchange simulations using Gibbs sampling and adaptive temperature sets

    CERN Document Server

    Vogel, Thomas

    2015-01-01

    We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of relevant states through the whole ensemble of replicas. This mechanism depends on the knowledge of global thermodynamic functions which are measured during the simulation and not coupled to the heat bath temperatures driving the individual simulations. Therefore, this setup also allows for a continuous adaptation of the temperature set. In this paper, we will review the new scheme and demonstrate its capability. The method is particularly useful for the fast and reliable estimation of the microcanonical temperature T(U) or, equivalently, of the density of states g(U) over a wide range of energies.

  19. On fast computation of finite-time coherent sets using radial basis functions.

    Science.gov (United States)

    Froyland, Gary; Junge, Oliver

    2015-08-01

    Finite-time coherent sets inhibit mixing over finite times. The most expensive part of the transfer operator approach to detecting coherent sets is the construction of the operator itself. We present a numerical method based on radial basis function collocation and apply it to a recent transfer operator construction [G. Froyland, "Dynamic isoperimetry and the geometry of Lagrangian coherent structures," Nonlinearity (unpublished); preprint arXiv:1411.7186] that has been designed specifically for purely advective dynamics. The construction [G. Froyland, "Dynamic isoperimetry and the geometry of Lagrangian coherent structures," Nonlinearity (unpublished); preprint arXiv:1411.7186] is based on a "dynamic" Laplace operator and minimises the boundary size of the coherent sets relative to their volume. The main advantage of our new approach is a substantial reduction in the number of Lagrangian trajectories that need to be computed, leading to large speedups in the transfer operator analysis when this computation is costly. PMID:26328580

  20. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    International Nuclear Information System (INIS)

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  1. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    Energy Technology Data Exchange (ETDEWEB)

    Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas [Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn (Germany)

    2015-08-07

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT

  2. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

    Science.gov (United States)

    Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

    2015-08-01

    A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods

  3. 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

  4. The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

    CERN Document Server

    Corsetti, Fabiano

    2014-01-01

    The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We explore the possibilities for using the OMM as an exact cubic-scaling solver for the KS problem, and compare its performance with that of explicit diagonalization in realistic systems. We analyze the efficiency of the method depending on the choice of line search algorithm and on two free parameters, the scale of the kinetic energy preconditioning and the eigenspectrum shift. The results of several timing tests are then discussed, showing that the OMM can achieve a noticeable speedup with respect to diagonalization even for minimal basis sets for which the number of occupied eigenstates represents a significant fraction of the total basis size (>15%). We investigate the hard and soft parallel scaling of the method on multiple cores, finding a performance equal to or better ...

  5. Atomic self-consistent-field program by the basis set expansion method: Columbus version

    Science.gov (United States)

    Pitzer, Russell M.

    2005-08-01

    A revised and extended (Columbus) version of the Chicago atomic self-consistent-field (Hartree-Fock) program of 1963 is described. Its principal present use is in developing Gaussian basis sets for molecular calculations. Complete memory allocation (using Fortran 90) has been added as well as improved integral formulas and efficient and simple programming features. Energy-expression coefficients have been added sufficient to treat the ground states of all atoms to the extent that Russell-Saunders (LS) coupling applies. Excited states with large angular-momentum orbitals can be treated. Relativistic effects can be included to the extent possible with relativistic effective core potentials. A review of earlier work is included. Program summaryProgram title: atmscf Catalogue identifier: ADVR Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVR Program available from: CPC Program Library, Queen's University of Belfast, N. Ireland Programming language: Fortran 90 Computer: Sun, SGI, PC Operating system: Solaris, Irix, Linux RAM: 10 Mbytes No. of lines in distributed program, including test data, etc.: 2113 No. of bytes in distributed program, including test data, etc.: 15 379 Distribution format: tar.gz Nature of problem: Energies and wave functions, at the Hartree-Fock level Solution method: Expansions in Gaussian or Slater functions. Iterative minimization of the total energy. Optimization of exponential parameters. Used frequently for developing Gaussian basis sets for molecular use Running time: Typical 30 s per calculation

  6. Comment on: 'Accurate universal Gaussian basis set for all atoms of the periodic table' [J. Chem. Phys. 108, 5225 (1998)

    International Nuclear Information System (INIS)

    The universal basis set of de Castro and Jorge has been investigated in matrix Hartree - Fock calculations, without truncation for specific atomic species, in electron correlation studies, and in systematic schemes for basis set extension. copyright 1999 American Institute of Physics

  7. Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2

    DEFF Research Database (Denmark)

    Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko; Thiel, Walter

    Vertical electronic excitation energies and one-electron properties of 28 medium-sized molecules from a previously proposed benchmark set are revisited using the augmented correlation-consistent triple-zeta aug-cc-pVTZ basis set in CC2, CCSDR(3), and CC3 calculations. The results are compared to...... those obtained previously with the smaller TZVP basis set. For each of the three coupled cluster methods, a correlation coefficient greater than 0.994 is found between the vertical excitation energies computed with the two basis sets. The deviations of the CC2 and CCSDR(3) results from the CC3 reference...

  8. Comparison between correlation crystal field calculations using extended basis sets and two-electron operators

    International Nuclear Information System (INIS)

    Full text: Faucher and co-workers have carried out several studies of the effect of electron correlation on the crystal-field splitting of 4fN configurations of lanthanide ions in solids. In their approach the 4fN configuration is supplemented by the 4fN-1 6p configuration. On the other hand, Reid, Burdick, and coworkers have carried out many parameter fits using pure 4fN model spaces, with the one-electron crystal field operators supplemented with two-electron correlation crystal field operators. Both approaches lead to better fits to the experimental data, but since the basis sets are different, it is difficult to compare the resulting parameters. In this work we use the matrices generated by Faucher's calculations to calculate the equivalent two-electron correlation crystal field parametrization in the 4fN model space

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

    Directory of Open Access Journals (Sweden)

    W. K. Chuang

    2015-06-01

    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 (2-D-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 AMS measurements. We also discuss the mathematical methods underlying the implementation of the 2-D-VBS and provide the complete code in the Supplemental material. A developer version is available on Bitbucket, an online community repository.

  10. Model for the fast estimation of basis set superposition error in biomolecular systems

    Science.gov (United States)

    Faver, John C.; Zheng, Zheng; Merz, Kenneth M.

    2011-01-01

    Basis set superposition error (BSSE) is a significant contributor to errors in quantum-based energy functions, especially for large chemical systems with many molecular contacts such as folded proteins and protein-ligand complexes. While the counterpoise method has become a standard procedure for correcting intermolecular BSSE, most current approaches to correcting intramolecular BSSE are simply fragment-based analogues of the counterpoise method which require many (two times the number of fragments) additional quantum calculations in their application. We propose that magnitudes of both forms of BSSE can be quickly estimated by dividing a system into interacting fragments, estimating each fragment's contribution to the overall BSSE with a simple statistical model, and then propagating these errors throughout the entire system. Such a method requires no additional quantum calculations, but rather only an analysis of the system's interacting fragments. The method is described herein and is applied to a protein-ligand system, a small helical protein, and a set of native and decoy protein folds. PMID:22010701

  11. Periodic Point, Endpoint, and Convergence Theorems for Dissipative Set-Valued Dynamic Systems with Generalized Pseudodistances in Cone Uniform and Uniform Spaces

    Directory of Open Access Journals (Sweden)

    Kazimierz Włodarczyk

    2010-01-01

    Full Text Available In cone uniform and uniform spaces, we introduce the three kinds of dissipative set-valued dynamic systems with generalized pseudodistances and not necessarily lower semicontinuous entropies, we study the convergence of dynamic processes and generalized sequences of iterations of these dissipative dynamic systems, and we establish conditions guaranteeing the existence of periodic points and endpoints of these dissipative dynamic systems and the convergence to these periodic points and endpoints of dynamic processes and generalized sequences of iterations of these dissipative dynamic systems. The paper includes examples.

  12. European air quality modelled by CAMx including the volatility basis set scheme

    Directory of Open Access Journals (Sweden)

    G. Ciarelli

    2015-12-01

    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 aerosols (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 (8.93 and 12.30 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 very well for all the four periods with average biases ranging from −2.13 to 1.04 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 over-predicts the inorganic aerosol fraction and under-predicts the organic one, such that the good agreement for PM2.5 is partly due to compensation of errors. The effect of the choice of volatility basis set scheme (VBS 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 43 % on average. On the other hand, a test based on ambient measurement data increased OA concentrations by about 47 % for the same

  13. European air quality modelled by CAMx including the volatility basis set scheme

    Science.gov (United States)

    Ciarelli, G.; Aksoyoglu, S.; Crippa, M.; Jimenez, J. L.; Nemitz, E.; Sellegri, K.; Äijälä, M.; Carbone, S.; Mohr, C.; O'Dowd, C.; Poulain, L.; Baltensperger, U.; Prévôt, A. S. H.

    2015-12-01

    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 aerosols (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 (8.93 and 12.30 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 very well for all the four periods with average biases ranging from -2.13 to 1.04 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 over-predicts the inorganic aerosol fraction and under-predicts the organic one, such that the good agreement for PM2.5 is partly due to compensation of errors. The effect of the choice of volatility basis set scheme (VBS) 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 43 % on average. On the other hand, a test based on ambient measurement data increased OA concentrations by about 47 % for the same period bringing model

  14. 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

  15. Assessment of quantum chemical methods and basis sets for excitation energy transfer

    International Nuclear Information System (INIS)

    The validity of several standard quantum chemical approaches and other models for the prediction of exciton energy transfer is investigated using the HOMO-LUMO excited states of benzene dimer as an example. The configuration interaction singles (CIS), time-dependent Hartree-Fock (TD-HF), time dependent density functional theroy (TD-DFT), and complete-active-space self-consistent-field (CASSCF) methods are applied with a supermolecule approach and compared to the previously established monomer transition density method and the ideal dipole approximation. Strong and physically incorrect admixture of charge-transfer states makes TD-DFT inappropriate for investigations of potential energy surfaces in such dimer systems. CIS, TD-HF and CASSCF perform qualitatively correct. TD-HF seems to be a particularly appropriate method due to its general applicability and overall good performance for the excited state and for transition properties. Double-zeta basis sets with polarisation functions are found to be sufficient to predict transfer rates of dipole allowed excitations. Efficient excitation energy transfer is predicted between degenerate excited states while avoided curve crossings of nearly spaced π-aggregates are identified as a possible trapping mechanism

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

    Energy Technology Data Exchange (ETDEWEB)

    Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

    2013-12-28

    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.

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

    Science.gov (United States)

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

    2013-12-01

    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.

  18. Nonadiabatic variational computations of energy of three-body molecular systems using the exponential-trigonometric basis set

    International Nuclear Information System (INIS)

    Fully nonadiabatic variational computations of energies of the H2+, HD+, and D2+ ions are carried out, making detailed allowance for the motions of all particles. Computations are performed using the basis set of exponential-trigonometric functions dependent on all the interparticle distances. The method of determining the nonlinear adjustable parameters that are responsible for the vibration-modulated exponential decrease of the basis functions with increasing the interparticle distances is developed in detail. Also examined is how an accuracy of the variational energy computations rises with an increase in the number N of the basis functions. For the maximal basis-set size (N = 300), the calculated ground-state energies of the HD+ and D2+ ions deviate from their exact values by 2 x 10-10 and 1 x 10-10 a.u., respectively; whereas the energy of the 2+ ion coincides with 2 its exact value to ten significant digits. The results obtained with the exponential-trigonometric basis set are eight orders of magnitude more precise than the computations with an even larger-sized (N = 350) basis set of monotonically decreasing purely exponential functions of the interatomic distances. This indicates that the exponential-trigonometric basis functions have considerable promise for accurate fully nonadiabatic variational computations of various three-body Coulomb systems with arbitrary masses of their particles. 18 refs., 4 tabs

  19. Intramolecular hydrogen bond: Can it be part of the basis set of valence internal coordinates in normal mode analysis?

    Indian Academy of Sciences (India)

    Sarvesh Kumar Pandey; Prasanta Das; Puspendu K Das; Elangannan Arunan; Sadasivam Manogaran

    2015-06-01

    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. Sometimes, it is possible to have a complete VIC basis that does not contain the intramolecular hydrogen bond (IMHB) as part of the basis. This means the RFC of IMHB is not necessarily a measure of bond strength. However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. We resolve this problem of IMHB not being part of the complete basis by postulating `equivalent’ basis sets where IMHB is part of the basis at least in one of the equivalent sets of VIC. As long as a given IMHB appears in one of the equivalent complete VIC basis sets, its RFC could be used as a measure of bond strength parameter.

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

    International Nuclear Information System (INIS)

    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

  1. 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.

  2. Basis set dependence using DFT/B3LYP calculations to model the Raman spectrum of thymine.

    Science.gov (United States)

    Bielecki, Jakub; Lipiec, Ewelina

    2016-02-01

    Raman spectroscopy (including surface enhanced Raman spectroscopy (SERS) and tip enhanced Raman spectroscopy (TERS)) is a highly promising experimental method for investigations of biomolecule damage induced by ionizing radiation. However, proper interpretation of changes in experimental spectra for complex systems is often difficult or impossible, thus Raman spectra calculations based on density functional theory (DFT) provide an invaluable tool as an additional layer of understanding of underlying processes. There are many works that address the problem of basis set dependence for energy and bond length consideration, nevertheless there is still lack of consistent research on basis set influence on Raman spectra intensities for biomolecules. This study fills this gap by investigating of the influence of basis set choice for the interpretation of Raman spectra of the thymine molecule calculated using the DFT/B3LYP framework and comparing these results with experimental spectra. Among 19 selected Pople's basis sets, the best agreement was achieved using 6-31[Formula: see text](d,p), 6-31[Formula: see text](d,p) and 6-11[Formula: see text]G(d,p) sets. Adding diffuse functions or polarized functions for small basis set or use of a medium or large basis set without diffuse or polarized functions is not sufficient to reproduce Raman intensities correctly. The introduction of the diffuse functions ([Formula: see text]) on hydrogen atoms is not necessary for gas phase calculations. This work serves as a benchmark for further research on the interaction of ionizing radiation with DNA molecules by means of ab initio calculations and Raman spectroscopy. Moreover, this work provides a set of new scaling factors for Raman spectra calculation in the framework of DFT/B3LYP method. PMID:26508426

  3. 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.

  4. The convergence space of minimal usco mappings

    OpenAIRE

    Anguelov, R; Kalenda, O. F. K.

    2006-01-01

    A convergence structure generalizing the order convergence structure on the set of Hausdorff continuous interval functions is defined on the set of minimal usco maps. The properties of the obtained convergence space are investigated and essential links with the pointwise convergence and the order convergence are revealed. The convergence structure can be extended to a uniform convergence structure so that the convergence space is complete. The important issue of the denseness of the subset of...

  5. Accurate Non-adiabatic Quantum Dynamics from Pseudospectral Sampling of Time-dependent Gaussian Basis Sets

    CERN Document Server

    Heaps, Charles W

    2016-01-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schr\\"{o}dinger equation with $N$ Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from $\\mathcal{O}(N^2)$ to $\\mathcal{O}(N)$. By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems; the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-d...

  6. Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

    Science.gov (United States)

    Brandenburg, Jan Gerit; Alessio, Maristella; Civalleri, Bartolomeo; Peintinger, Michael F; Bredow, Thomas; Grimme, Stefan

    2013-09-26

    We extend the previously developed geometrical correction for the inter- and intramolecular basis set superposition error (gCP) to periodic density functional theory (DFT) calculations. We report gCP results compared to those from the standard Boys-Bernardi counterpoise correction scheme and large basis set calculations. The applicability of the method to molecular crystals as the main target is tested for the benchmark set X23. It consists of 23 noncovalently bound crystals as introduced by Johnson et al. (J. Chem. Phys. 2012, 137, 054103) and refined by Tkatchenko et al. (J. Chem. Phys. 2013, 139, 024705). In order to accurately describe long-range electron correlation effects, we use the standard atom-pairwise dispersion correction scheme DFT-D3. We show that a combination of DFT energies with small atom-centered basis sets, the D3 dispersion correction, and the gCP correction can accurately describe van der Waals and hydrogen-bonded crystals. Mean absolute deviations of the X23 sublimation energies can be reduced by more than 70% and 80% for the standard functionals PBE and B3LYP, respectively, to small residual mean absolute deviations of about 2 kcal/mol (corresponding to 13% of the average sublimation energy). As a further test, we compute the interlayer interaction of graphite for varying distances and obtain a good equilibrium distance and interaction energy of 6.75 Å and -43.0 meV/atom at the PBE-D3-gCP/SVP level. We fit the gCP scheme for a recently developed pob-TZVP solid-state basis set and obtain reasonable results for the X23 benchmark set and the potential energy curve for water adsorption on a nickel (110) surface. PMID:23947824

  7. Convergence Insufficiency

    Science.gov (United States)

    ... Conditions Frequently Asked Questions Español Condiciones Chinese Conditions Convergence Insufficiency En Español Read in Chinese What is convergence insufficiency? Convergence insufficiency is the inability to maintain ...

  8. Set-up on the basis of multiwire proportional and ionization chambers for radioactive beam experiments

    International Nuclear Information System (INIS)

    A large-aperture set-up designed for nuclear physics experiments on beams of radioactive nuclei is described. The set-up includes Multiwire Proportional Chamber (MWPC) for measuring the beam profile, MWPC for measuring reaction product angular distributions, a CsI (Tl)-crystal detector and a longitudinal drift ionization chamber for identifying scattered particles and measuring their energy. The results of tests of coordinate MWPCs, particle identification on photon and ion beams, and preliminary measurements of the elastic scattering and the charge exchange reaction of 170 MeV 6He on a CH2 target are presented

  9. Rainwater-Simons-type convergence theorems for generalized convergence methods

    OpenAIRE

    Hardtke, Jan-David

    2010-01-01

    We extend the well-known Rainwater-Simons convergence theorem to various generalized convergence methods such as strong matrix summability, statistical convergence and almost convergence. In fact we prove these theorems not only for boundaries but for the more general notion of (I)-generating sets introduced by Fonf and Lindenstrauss.

  10. Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets

    Science.gov (United States)

    Heaps, Charles W.; Mazziotti, David A.

    2016-08-01

    Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required. In this paper, we employ pseudospectral sampling of time-dependent Gaussian basis functions for the simulation of non-adiabatic dynamics. Unlike other methods, the pseudospectral Gaussian molecular dynamics tests the Schrödinger equation with N Dirac delta functions located at the centers of the Gaussian functions reducing the scaling of potential energy evaluations from O ( N 2 ) to O ( N ) . By projecting the Gaussian basis onto discrete points in space, the method is capable of efficiently and quantitatively describing the nonadiabatic population transfer and intra-surface quantum coherence. We investigate three model systems: the photodissociation of three coupled Morse oscillators, the bound state dynamics of two coupled Morse oscillators, and a two-dimensional model for collinear triatomic vibrational dynamics. In all cases, the pseudospectral Gaussian method is in quantitative agreement with numerically exact calculations. The results are promising for nonadiabatic molecular dynamics in molecular systems where strongly correlated ground or excited states require expensive electronic structure calculations.

  11. 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)

    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

  12. A stochastic convergence analysis for Tikhonov regularization with sparsity constraints

    International Nuclear Information System (INIS)

    In this paper we investigate convergence properties of Tikhonov regularization for linear ill-posed problems under a stochastic error model. Namely, we assume that we are given a finite amount of measurements, each contaminated by Gaussian noise with zero mean and known finite variance. Using Besov-space penalty terms to promote sparse solutions with respect to a preassigned wavelet basis, the Ky Fan metric allows us to lift deterministic convergence results into the stochastic setting. In particular, we formulate a general convergence theorem and propose a formula to directly calculate a suitable regularization parameter. This immediately leads to convergence rates. Numerical examples are presented to verify the theoretical results. (paper)

  13. Topological Dichotomy and Unconditional Convergence

    OpenAIRE

    Lefevre, Pascal

    1999-01-01

    In this paper, we give a criterion for unconditional convergence with respect to some summability methods, dealing with the topological size of the set of choices of sign providing convergence. We obtain similar results for boundedness. In particular, quasi-sure unconditional convergence implies unconditional convergence.

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

    International Nuclear Information System (INIS)

    Prolapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements up to 118Uuo (104Rf, 105Db, 106Sg, 107Bh, 108Hs, 109Mt, 110Ds, 111Rg, 112Uub, 113Uut, 114Uuq, 115Uup, 116Uuh, 117Uus, 118Uuo) and 103Lr. 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

  15. Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects

    CERN Document Server

    Buimaga-Iarinca, Luiza

    2014-01-01

    We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and localized basis set calculations. We show that the value of the molecule surface binding energy depends on the interplay between the BSSE effect and the tendency of the exchange-correlation functionals to overestimate both the molecule-surface as well as the gold-gold distances within the relaxed systems. Consequently, we find that by using different types of LCAO basis sets or geometric models for the adsorption of the molecules on the surface, the binding energy can vary up to 100 %. A critical analysis of the physical parameters resulting from the calculations is presented for each exchange-correlation functional.

  16. Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems

    OpenAIRE

    Salvador Sedano, Pedro; Mayer, István

    2004-01-01

    The basis set superposition error-free second-order MØller-Plesset perturbation theory of intermolecular interactions was studied. The difficulties of the counterpoise (CP) correction in open-shell systems were also discussed. The calculations were performed by a program which was used for testing the new variants of the theory. It was shown that the CP correction for the diabatic surfaces should be preferred to the adiabatic ones

  17. 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

  18. Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

    Science.gov (United States)

    de Silva, Piotr; Wesolowski, Tomasz A.

    2012-03-01

    Within the linear combination of atomic orbitals (LCAO) approximation, one can distinguish two different Kohn-Sham potentials. One is the potential available numerically in calculations, and the other is the exact potential corresponding to the LCAO density. The latter is usually not available, but can be obtained from the total density by a numerical inversion procedure or, as is done here, analytically using only one LCAO Kohn-Sham orbital. In the complete basis-set limit, the lowest-lying Kohn-Sham orbital suffices to perform the analytical inversion, and the two potentials differ by no more than a constant. The relation between these two potentials is investigated here for diatomic molecules and several atomic basis sets of increasing size and quality. The differences between the two potentials are usually qualitative (wrong behavior at nuclear cusps and far from the molecule even if Slater-type orbitals are used) and δ-like features at nodal planes of the lowest-lying LCAO Kohn-Sham orbital. Such nodes occur frequently in LCAO calculations and are not physical. Whereas the behavior of the potential can be systematically improved locally by the increase of the basis sets, the occurrence of nodes is not correlated with the size of the basis set. The presence of nodes in the lowest-lying LCAO orbital can be used to monitor whether the effective potential in LCAO Kohn-Sham equations can be interpreted as the potential needed for pure-state noninteracting v-representability of the LCAO density. Squares of such node-containing lowest-lying LCAO Kohn-Sham orbitals are nontrivial examples of two-electron densities which are not pure-state noninteracting v-representable.

  19. Adsorption of small aromatic molecules on gold: a DFT localized basis set study including van der Waals effects

    OpenAIRE

    Buimaga-Iarinca, Luiza; Morari, Cristian

    2014-01-01

    We compare the density functional theory (DFT) results on the adsorption of small aromatic molecules (benzene, pyridine and thiophene) on gold surfaces obtained by using three types of van der Waals exchange-correlation functionals and localized basis set calculations. We show that the value of the molecule surface binding energy depends on the interplay between the BSSE effect and the tendency of the exchange-correlation functionals to overestimate both the molecule-surface as well as the go...

  20. Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets

    OpenAIRE

    De Silva, Piotr; Wesolowski, Tomasz Adam

    2012-01-01

    Within the linear combination of atomic orbitals (LCAO) approximation, one can distinguish two different Kohn-Sham potentials. One is the potential available numerically in calculations, and the other is the exact potential corresponding to the LCAO density. The latter is usually not available, but can be obtained from the total density by a numerical inversion procedure or, as is done here, analytically using only one LCAO Kohn-Sham orbital. In the complete basis-set limit, the lowest-lying ...

  1. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

    Science.gov (United States)

    Kolmann, Stephen J.; Jordan, Meredith J. T.

    2010-02-01

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

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

    Science.gov (United States)

    Richard, Ryan M; Marshall, Michael S; Dolgounitcheva, O; Ortiz, J V; Brédas, Jean-Luc; Marom, Noa; Sherrill, C David

    2016-02-01

    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. PMID:26731487

  3. Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.

    Science.gov (United States)

    Lee, Hee-Seung; Tuckerman, Mark E

    2008-12-14

    An efficient computational approach to perform Car-Parrinello ab initio molecular dynamics (CPAIMD) simulations under cluster (free) boundary conditions is presented. The general approach builds upon a recent real-space CPAIMD formalism using discrete variable representation (DVR) basis sets [Y. Liu et al., Phys. Rev. B 12, 125110 (2003); H.-S. Lee and M. E. Tuckerman, J. Phys. Chem. A 110, 5549 (2006)]. In order to satisfy cluster boundary conditions, a DVR based on sinc functions is utilized to expand the Kohn-Sham orbitals and electron density. Poisson's equation is solved in order to calculate the Hartree potential via an integral representation of the 1/r singularity. Excellent convergence properties are achieved with respect to the number of grid points (or DVR functions) and the size of the simulation cell. A straightforward implementation of the present approach leads to near linear scaling [O(N(4/3))] of the computational cost with respect to the system size (N) for the solution of Poisson's equation. The accuracy and stability of CPAIMD simulations based on sinc DVR are tested for a model problem as well as for N(2) and a water dimer. PMID:19071908

  4. Convergence of Optimization Problems

    Directory of Open Access Journals (Sweden)

    K. Jeyalakshmi

    2012-03-01

    Full Text Available In this paper we consider a general optimization problem (OP and study the convergence and approximation of optimal values and optimal solutions to changes in the cost function and the set of feasible solutions. We consider the convergence optimization problems under the familiar notion of uniform convergence. We do not assume the convexity of the functions involved. Instead we consider a class of functions whose directional derivatives are convex. They are known as locally convex functions or following Craven and Mond nearly convex functions. We given necessary preliminaries and we prove that a sequence of locally convex optimization problems converge to a locally convex problem. We also prove that uniform convergence of locally convex optimization problems implies epi-graph convergence of the problems. Even though for simplicity we have taken locally convex functions, the results given here can be proved for locally Lipchitz functions also.

  5. The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data

    International Nuclear Information System (INIS)

    We present a powerful new technique for the extrapolation of ab initio data based on many-body decompositions. Using the new methodology and subtle modifications of the standard correlation consistent basis sets, the H+H2 barrier height is estimated at 9.603 kcal/mol with a precision of about 0.003 kcal/mol; this extremely accurate result is all the more striking as it can be obtained using basis sets no larger than aug-cc-pVQZ. The method is also used to yield highly accurate energies for the H+H2 system on a grid of points previously calculated by quantum Monte Carlo. The three-body energy, summed with exact one- and two-body energies, is observed to yield a useful approximate lower bound for the total energy. The highly accurate energies afforded by this method can also be used to assess the accuracy of previously calculated data that has been used to construct potential energy surfaces. As an example, we make a detailed comparison between the new results and the quantum Monte Carlo results for H+H2. copyright 1999 American Institute of Physics

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

    Directory of Open Access Journals (Sweden)

    I. Riipinen

    2014-11-01

    Full Text Available We present a theoretical study investigating the cloud condensation nucleus (CCN activation of multicomponent organic mixtures. We modeled these complex mixtures using the solubility basis set (SBS, analogous to the volatility basis set VBS, describing the mixture as a set of surrogate compounds with varying water-solubilities in a given range. We conducted Köhler theory calculations for 144 different mixtures with varying solubility range, number of components, assumption about the organic mixture thermodynamics and the shape of the solubility distribution, yielding approximately 6000 unique CCN-activation points. The results from these comprehensive calculations were compared to three simplifying assumptions about organic aerosol solubility: (1 complete dissolution at the point of activation, (2 combining the aerosol solubility with the molar mass and density into a single hygroscopicity parameter κ, (3 assuming a fixed water-soluble fraction ϵeff. While the complete dissolution was able to reproduce the activation points with a reasonable accuracy only when the majority (70–80% of the material was dissolved at the point of activation, the single parameter representations of complex mixture solubility were confirmed to be powerful semi-empirical tools for representing the CCN activation of organic aerosol. Depending on the condensed-phase interactions between the organic molecules, material with solubilities larger than about 1–10 g L−1 could be treated as completely soluble in the CCN activation process over particle dry diameters between 20 and 500 nm and supersaturations between 0.03 and 8%. Our results indicate that understanding the details of the solubility distribution in the range of 0.1 to 100 g L−1 is critical for capturing the CCN activation, while resolution outside this solubility range will probably not add much information except in some special cases. The connection of these results to the previous

  7. Investigation of Basis set Effects on the NMR Chemical Shielding tensors data on (10, 10 SWCNTs Calixarene complexes

    Directory of Open Access Journals (Sweden)

    Roghieh Tarlani Bashiz

    2015-12-01

    Full Text Available Density functional theory calculations (DFT, as well as hybrid methods (B3LYP and HF method for CNT-Calixarene complexes have been carried out to study structural stability. The geometry of the Calixarene has been optimized at DFT methods such as M062x B3LYP and HF methods with 6-31G, 6-31G*and 6-31G** basis sets. According to GIAO method, NMR parameters have been evaluated. The Gaussian quantum chemical package is used for all calculations. The gauge including atomic orbital (GIAO approach was applied for chemical shielding calculations for an isolated calix aren and a complex of Calix-SWCNTs.

  8. Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

    Science.gov (United States)

    Andrade, Xavier; Aspuru-Guzik, Alán

    2013-10-01

    We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs. PMID:26589153

  9. Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods

    CERN Document Server

    Andrade, Xavier

    2013-01-01

    We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code OCTOPUS, can reach a sustained performance of up to 90 GFlops for a single GPU, representing an important speed-up when compared to the CPU version of the code. Moreover, for some systems our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

  10. The issue of basis set size in e- + H(1s → 2s, 2p) collisions

    International Nuclear Information System (INIS)

    The results of the multichannel eikonal theory and three recent close-coupling calculations are compared for the σ1s→2s and σ1s→2p integral cross sections at intermediate energies. Also, the predictions of the three-state close-coupling theory and the present multichannel eikonal theory results for the moduli and phase angles of the complex scattering amplitudes for the 2p0 and 2p+1 substates of H at 54.40 eV are compared. Good agreement is obtained between previous results and the present results for the phase angles of the scattering amplitudes of both substates at small scattering angles. However, differences are noted in the modulus of the scattering amplitude of the 2p+1 substate at small scattering angles between the two theories. The implications this difference has on the composition and size of the basis sets used are addressed. (author)

  11. Pros and Cons of Using the Informed Basis Set to Account for Hemodynamic Response Variability with Developmental Data

    Science.gov (United States)

    Cignetti, Fabien; Salvia, Emilie; Anton, Jean-Luc; Grosbras, Marie-Hélène; Assaiante, Christine

    2016-01-01

    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 5 s 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 modeled response within a specified range (i.e., 4–6 s) mitigated these issues. These findings support the notion that there are pros and cons to using the informed basis set with developmental data. PMID:27471441

  12. Weak Convergence and Weak Convergence

    OpenAIRE

    Narita Keiko; Shidama Yasunari; Endou Noboru

    2015-01-01

    In this article, we deal with weak convergence on sequences in real normed spaces, and weak* convergence on sequences in dual spaces of real normed spaces. In the first section, we proved some topological properties of dual spaces of real normed spaces. We used these theorems for proofs of Section 3. In Section 2, we defined weak convergence and weak* convergence, and proved some properties. By RNS_Real Mizar functor, real normed spaces as real number spaces already defined in the article [18...

  13. Convergence of coupled cluster perturbation theory

    CERN Document Server

    Eriksen, Janus Juul; Matthews, Devin A; Jørgensen, Poul; Olsen, Jeppe

    2016-01-01

    The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic difference between a parent and a target CC model is expanded in orders of the M{\\o}ller-Plesset (MP) fluctuation potential, is investigated for four prototypical closed-shell systems (Ne, singlet methylene, distorted HF, and the fluoride anion) in standard and augmented basis sets. In these investigations, energy corrections of the various series have been calculated to high orders and their convergence radii determined by probing for possible front- and back-door intruder states. In summary, we conclude how it is primarily the choice of target state, and not the choice of parent state, which ultimately governs the convergence behavior of a given series. For example, restricting the target state to, say, triple or quadruple excitations might remove intruders present in series that target the full configuration interaction (FCI) limit, such as th...

  14. On Convergence Properties of Shannon Entropy

    OpenAIRE

    Piera, Francisco J.; Parada, Patricio

    2007-01-01

    Convergence properties of Shannon Entropy are studied. In the differential setting, it is shown that weak convergence of probability measures, or convergence in distribution, is not enough for convergence of the associated differential entropies. A general result for the desired differential entropy convergence is provided, taking into account both compactly and uncompactly supported densities. Convergence of differential entropy is also characterized in terms of the Kullback-Liebler discrimi...

  15. Localized Polycentric Orbital Basis Set for Quantum Monte Carlo Calculations Derived from the Decomposition of Kohn-Sham Optimized Orbitals

    Directory of Open Access Journals (Sweden)

    Claudio Amovilli

    2016-02-01

    Full Text Available In this work, we present a simple decomposition scheme of the Kohn-Sham optimized orbitals which is able to provide a reduced basis set, made of localized polycentric orbitals, specifically designed for Quantum Monte Carlo. The decomposition follows a standard Density functional theory (DFT calculation and is based on atomic connectivity and shell structure. The new orbitals are used to construct a compact correlated wave function of the Slater–Jastrow form which is optimized at the Variational Monte Carlo level and then used as the trial wave function for a final Diffusion Monte Carlo accurate energy calculation. We are able, in this way, to capture the basic information on the real system brought by the Kohn-Sham orbitals and use it for the calculation of the ground state energy within a strictly variational method. Here, we show test calculations performed on some small selected systems to assess the validity of the proposed approach in a molecular fragmentation, in the calculation of a barrier height of a chemical reaction and in the determination of intermolecular potentials. The final Diffusion Monte Carlo energies are in very good agreement with the best literature data within chemical accuracy.

  16. Unbiased QM/MM approach using accurate multipoles from a linear scaling DFT calculation with a systematic basis set

    Science.gov (United States)

    Mohr, Stephan; Genovese, Luigi; Ratcliff, Laura; Masella, Michel

    The quantum mechanics/molecular mechanis (QM/MM) method is a popular approach that allows to perform atomistic simulations using different levels of accuracy. Since only the essential part of the simulation domain is treated using a highly precise (but also expensive) QM method, whereas the remaining parts are handled using a less accurate level of theory, this approach allows to considerably extend the total system size that can be simulated without a notable loss of accuracy. In order to couple the QM and MM regions we use an approximation of the electrostatic potential based on a multipole expansion. The multipoles of the QM region are determined based on the results of a linear scaling Density Functional Theory (DFT) calculation using a set of adaptive, localized basis functions, as implemented within the BigDFT software package. As this determination comes at virtually no extra cost compared to the QM calculation, the coupling between QM and MM region can be done very efficiently. In this presentation I will demonstrate the accuracy of both the linear scaling DFT approach itself as well as of the approximation of the electrostatic potential based on the multipole expansion, and show some first QM/MM applications using the aforementioned approach.

  17. 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.

  18. Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-ζ Quality: (aug-)RPF-4Z. I. The s- and p-Block Elements.

    Science.gov (United States)

    Teodoro, Tiago Quevedo; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

    2014-09-01

    This study reports a new relativistic prolapse-free Gaussian basis set series of quadruple-ζ quality, RPF-4Z, and an augmented version that includes extra diffuse functions, aug-RPF-4Z, for all the s- and p-block elements. The relativistic adapted Gaussian basis sets (RAGBSs), which are free of variational prolapse, were used as the starting primitive sets. Exponents of correlating/polarization functions were taken from a polynomial version of the generator coordinate Dirac-Fock (p-GCDF) method, in which the previously optimized RAGBS parameters are applied. By using such procedure we aimed to reduce the computational demand of these sets in comparison with fully optimized ones. The effect of these basis set increments on the correlation energy was evaluated by atomic multireference configuration interaction calculations with single and double excitations out of the valence shell. Finally, atomic and molecular calculations of fundamental properties (bond lengths, vibrational frequencies, dipole moments and electron affinities) corroborate the quadruple-ζ quality of these new sets that are also about half-time-consuming than the correspondent Dyall's v4z sets. The read-to use format of these (aug-)RPF-4Fz sets are available as Supporting Information files and can also be found at http://basis-sets.iqsc.usp.br/ . PMID:26588525

  19. Nominal Convergence

    OpenAIRE

    Aurel Iancu

    2008-01-01

    After presenting the institutional construction during the pre-accession and post-accession to the Economic and Monetary Union (EMU), the exchange rate mechanisms (ERM) in several countries and the convergence criteria, we go on with a brief analysis of the way the CEE countries cope with the convergence criteria in accordance with the Maastricht Treaty. Then, the study deals with a topic often discussed in the scientific literature and included on the agenda of decision-makers at various lev...

  20. 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; Sauer, Stephan P. A.

    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...

  1. 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...

  2. Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials the atoms Ga-Kr and In-Xe

    CERN Document Server

    Martin, J M L; Martin, Jan M.L.; Sundermann, Andreas

    2001-01-01

    We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to h...

  3. Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum.

    Science.gov (United States)

    Baranowska-Łączkowska, Angelika; Fernández, Berta

    2014-01-30

    In order to obtain efficient basis sets for the evaluation of van der Waals complex intermolecular potentials, we carry out systematic basis set studies. For this, interaction energies at representative geometries on the potential energy surfaces are evaluated using the CCSD(T) correlation method and large polarized LPol-n and augmented polarization-consistent aug-pc-2 basis sets extended with different sets of midbond functions. On the basis of the root mean square errors calculated with respect to the values for the most accurate potentials available, basis sets are selected for fitting the corresponding interaction energies and getting analytical potentials. In this work, we study the Ne-N2 van der Waals complex and after the above procedure, the aug-pc-2-3321 and the LPol-ds-33221 basis set results are fitted. The obtained potentials are characterized by T-shaped global minima at distances between the Ne atom and the N2 center of mass of 3.39 Å, with interaction energies of -49.36 cm(-1) for the aug-pc-2-3321 surface and -50.28 cm(-1) for the LPol-ds-33221 surface. Both sets of results are in excellent agreement with the reference surface. To check the potentials further microwave transition frequencies are calculated that agree well with the experimental and the aV5Z-33221 values. The success of this study suggests that it is feasible to carry out similar accurate calculations of interaction energies and ro-vibrational spectra at reduced cost for larger complexes than has been possible hitherto. PMID:24375320

  4. Functionalization and fragmentation during ambient organic aerosol aging: application of the 2-D volatility basis set to field studies

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2012-04-01

    Full Text Available Multigenerational oxidation chemistry of atmospheric organic compounds and its effects on aerosol loadings and chemical composition is investigated by implementing the Two-Dimensional Volatility Basis Set (2-D-VBS in a Lagrangian host chemical transport model. Three model formulations were chosen to explore the complex interactions between functionalization and fragmentation processes during gas-phase oxidation of organic compounds by the hydroxyl radical. The base case model employs a conservative transformation by assuming a reduction of one order of magnitude in effective saturation concentration and an increase of oxygen content by one or two oxygen atoms per oxidation generation. A second scheme simulates functionalization in more detail using group contribution theory to estimate the effects of oxygen addition to the carbon backbone on the compound volatility. Finally, a fragmentation scheme is added to the detailed functionalization scheme to create a functionalization-fragmentation parameterization. Two condensed-phase chemistry pathways are also implemented as additional sensitivity tests to simulate (1 heterogeneous oxidation via OH uptake to the particle-phase and (2 aqueous-phase chemistry of glyoxal and methylglyoxal. The model is applied to summer and winter periods at three sites where observations of organic aerosol (OA mass and O:C were obtained during the European Integrated Project on Aerosol Cloud Climate and Air Quality Interactions (EUCAARI campaigns. The base case model reproduces observed mass concentrations and O:C well, with fractional errors (FE lower than 55% and 25%, respectively. The detailed functionalization scheme tends to overpredict OA concentrations, especially in the summertime, and also underpredicts O:C by approximately a factor of 2. The detailed functionalization model with fragmentation agrees well with the observations for OA concentration, but still underpredicts O:C. Both heterogeneous oxidation and

  5. Functionalization and fragmentation during ambient organic aerosol aging: application of the 2-D volatility basis set to field studies

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2012-11-01

    Full Text Available Multigenerational oxidation chemistry of atmospheric organic compounds and its effects on aerosol loadings and chemical composition is investigated by implementing the Two-Dimensional Volatility Basis Set (2-D-VBS in a Lagrangian host chemical transport model. Three model formulations were chosen to explore the complex interactions between functionalization and fragmentation processes during gas-phase oxidation of organic compounds by the hydroxyl radical. The base case model employs a conservative transformation by assuming a reduction of one order of magnitude in effective saturation concentration and an increase of oxygen content by one or two oxygen atoms per oxidation generation. A second scheme simulates functionalization in more detail using group contribution theory to estimate the effects of oxygen addition to the carbon backbone on the compound volatility. Finally, a fragmentation scheme is added to the detailed functionalization scheme to create a functionalization-fragmentation parameterization. Two condensed-phase chemistry pathways are also implemented as additional sensitivity tests to simulate (1 heterogeneous oxidation via OH uptake to the particle-phase and (2 aqueous-phase chemistry of glyoxal and methylglyoxal. The model is applied to summer and winter periods at three sites where observations of organic aerosol (OA mass and O:C were obtained during the European Integrated Project on Aerosol Cloud Climate and Air Quality Interactions (EUCAARI campaigns. The base case model reproduces observed mass concentrations and O:C well, with fractional errors (FE lower than 55% and 25%, respectively. The detailed functionalization scheme tends to overpredict OA concentrations, especially in the summertime, and also underpredicts O:C by approximately a factor of 2. The detailed functionalization model with fragmentation agrees well with the observations for OA concentration, but still underpredicts O:C. Both heterogeneous oxidation and

  6. Track 4: basic nuclear science variance reduction for Monte Carlo criticality simulations. 2. Assessment of MCNP Statistical Analysis of keff Eigenvalue Convergence with an Analytical Criticality Verification Test Set

    International Nuclear Information System (INIS)

    Monte Carlo simulations of nuclear criticality eigenvalue problems are often performed by general purpose radiation transport codes such as MCNP. MCNP performs detailed statistical analysis of the criticality calculation and provides feedback to the user with warning messages, tables, and graphs. The purpose of the analysis is to provide the user with sufficient information to assess spatial convergence of the eigenfunction and thus the validity of the criticality calculation. As a test of this statistical analysis package in MCNP, analytic criticality verification benchmark problems have been used for the first time to assess the performance of the criticality convergence tests in MCNP. The MCNP statistical analysis capability has been recently assessed using the 75 multigroup criticality verification analytic problem test set. MCNP was verified with these problems at the 10-4 to 10-5 statistical error level using 40 000 histories per cycle and 2000 active cycles. In all cases, the final boxed combined keff answer was given with the standard deviation and three confidence intervals that contained the analytic keff. To test the effectiveness of the statistical analysis checks in identifying poor eigenfunction convergence, ten problems from the test set were deliberately run incorrectly using 1000 histories per cycle, 200 active cycles, and 10 inactive cycles. Six problems with large dominance ratios were chosen from the test set because they do not achieve the normal spatial mode in the beginning of the calculation. To further stress the convergence tests, these problems were also started with an initial fission source point 1 cm from the boundary thus increasing the likelihood of a poorly converged initial fission source distribution. The final combined keff confidence intervals for these deliberately ill-posed problems did not include the analytic keff value. In no case did a bad confidence interval go undetected. Warning messages were given signaling that the

  7. How Riemannian Manifolds Converge: A Survey

    OpenAIRE

    Sormani, Christina

    2010-01-01

    This is an intuitive survey of extrinsic and intrinsic notions of convergence of manifolds complete with pictures of key examples and a discussion of the properties associated with each notion. We begin with a description of three extrinsic notions which have been applied to study sequences of submanifolds in Euclidean space: Hausdorff convergence of sets, flat convergence of integral currents, and weak convergence of varifolds. We next describe a variety of intrinsic notions of convergence w...

  8. Universal gaussian and Slater-type basis sets for atoms He to Ar based on an integral version of the Hartree-Fock equations

    International Nuclear Information System (INIS)

    The Griffin-Hill-Wheeler-Hartree-Fock equations are applied to generate universal gaussian and Slater-type basis sets for the title atoms. The results for the energies compare competitively with atom-optimized calculations at a very low computational cost. (author)

  9. An improved generator coordinate Hartree-Fock method applied to the choice of contracted Gaussian basis sets for first-row diatomic molecules

    International Nuclear Information System (INIS)

    Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B2, C2, BeO, Cn-, LiF, N2, CO, BF, NO+, O2, and F2. At the Hartree-Fock (HP), second-order Moeller-Plesset (MP2), fourth-order Moeller-Plesset (MP4), and density functional theory (DFT) levels, the dipole moments, bond lengths, and harmonic vibrational frequencies were studied, and at the MP2, MP4, and DFT levels, the dissociation energies were evaluated and compared with the corresponding experimental values and with values obtained using other contracted Gaussian basis sets and numerical HF calculations. For all diatomic molecules studied, the differences between the total energies, obtained with the largest contracted basis set [6s5p3d1f], and those calculated with the numerical HF methods were always less than 3.2 mhartree

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

    NARCIS (Netherlands)

    A. Brouwer; M. Hoogendoorn; E. Naarding

    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

  11. 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...

  12. On the Fuzzy Convergence

    Directory of Open Access Journals (Sweden)

    Abdul Hameed Q. A. Al-Tai

    2011-01-01

    Full Text Available The aim of this paper is to introduce and study the fuzzy neighborhood, the limit fuzzy number, the convergent fuzzy sequence, the bounded fuzzy sequence, and the Cauchy fuzzy sequence on the base which is adopted by Abdul Hameed (every real number r is replaced by a fuzzy number r¯ (either triangular fuzzy number or singleton fuzzy set (fuzzy point. And then, we will consider that some results respect effect of the upper sequence on the convergent fuzzy sequence, the bounded fuzzy sequence, and the Cauchy fuzzy sequence.

  13. On the Fuzzy Convergence

    OpenAIRE

    Al-Tai, Abdul Hameed Q. A.

    2011-01-01

    The aim of this paper is to introduce and study the fuzzy neighborhood, the limit fuzzy number, the convergent fuzzy sequence, the bounded fuzzy sequence, and the Cauchy fuzzy sequence on the base which is adopted by Abdul Hameed (every real number r is replaced by a fuzzy number $\\overline{r}$ (either triangular fuzzy number or singleton fuzzy set (fuzzy point))). And then, we will consider that some results respect effect of the upper sequence on the convergent fuzzy sequence, the bounded f...

  14. Nominal Convergence

    Directory of Open Access Journals (Sweden)

    Aurel Iancu

    2008-11-01

    Full Text Available After presenting the institutional construction during the pre-accession and post-accession to the Economic and Monetary Union (EMU, the exchange rate mechanisms (ERM in several countries and the convergence criteria, we go on with a brief analysis of the way the CEE countries cope with the convergence criteria in accordance with the Maastricht Treaty. Then, the study deals with a topic often discussed in the scientific literature and included on the agenda of decision-makers at various levels, in order to clarify the following major issues: a shorter transition to the euro, the exchange rate equilibrium versus the inflation rate diminution and the Balassa-Samuelson effect, the exchange rates and the exchange rate deviation index, evidences concerning the real exchange rate equilibrium and the appreciation of the exchange rate in the CEE countries.

  15. Finite section Chern number for a 3D photonic crystal and demonstration of the bulk-edge correspondence using a gaussian basis set

    CERN Document Server

    Oono, Shuhei; Hatsugai, Yasuhiro

    2016-01-01

    We have characterized robust propagation modes of electromagnetic waves in helical structures by the section Chern number that is defined for two-dimensional (2D) section of the three-dimensional (3D) Brillouin zone. The Weyl point in the photonic bands is associated with a discontinuous jump of the section Chern number. A spatially localized gaussian basis set is used to calculate the section Chern numbers where we have implemented the divergence-free condition on the each basis function in 3D. Validity of the bulk-edge correspondence in a 3D photonic crystal is discussed in relation to the broken inversion symmetry.

  16. The possibility of evaluating turbo-set bearing misalignment defects on the basis of bearing trajectory features

    Science.gov (United States)

    Rybczyński, Józef

    2011-02-01

    This paper presents the results of computer simulation of bearing misalignment defects in a power turbogenerator. This malfunction is typical for great multi-rotor and multi-bearing rotating machines and very common in power turbo-sets. Necessary calculations were carried out by the computer code system MESWIR, developed and used at the IFFM in Gdansk for calculating dynamics of rotors supported on oil bearings. The results are presented in the form of a set of journal and bush trajectories of all turbo-set bearings. Our analysis focuses on the vibrational effects of displacing the two most vulnerable machine bearings in horizontal and vertical directions by the maximum acceptable range calculated with regard to bearing vibration criterion. This assumption required preliminary assessment of the maximum values for the permissible bearing dislocations. We show the relations between the attributes of the particular bearing trajectories and the bearing displacements in relation to their base design position. The shape and dimensions of bearing trajectories are interpreted based on the theory of hydrodynamic lubrication of oil bearings. It was shown that the relative journal trajectories and absolute bush trajectories carry much important information about the dynamic state of the machine, indicating also the way in which bearings are loaded. Therefore, trajectories can be a source of information about the position and direction of bearing misalignments. This article indicates the potential of using trajectory patterns for diagnosing misalignment defects in rotating machines and suggests including sets of trajectory patterns to the knowledge base of a machine diagnostic system.

  17. Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

    Science.gov (United States)

    Sure, Rebecca; Brandenburg, Jan Gerit

    2015-01-01

    Abstract In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean‐field methods. PMID:27308221

  18. Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

    Science.gov (United States)

    Sure, Rebecca; Brandenburg, Jan Gerit; Grimme, Stefan

    2016-04-01

    In quantum chemical computations the combination of Hartree-Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double-zeta quality is still widely used, for example, in the popular B3LYP/6-31G* approach. In this Review, we critically analyze the two main sources of error in such computations, that is, the basis set superposition error on the one hand and the missing London dispersion interactions on the other. We review various strategies to correct those errors and present exemplary calculations on mainly noncovalently bound systems of widely varying size. Energies and geometries of small dimers, large supramolecular complexes, and molecular crystals are covered. We conclude that it is not justified to rely on fortunate error compensation, as the main inconsistencies can be cured by modern correction schemes which clearly outperform the plain mean-field methods. PMID:27308221

  19. Twin Convergence Zones

    Science.gov (United States)

    2002-01-01

    NASA's QuikSCAT satellite has confirmed a 30-year old largely unproven theory that there are two areas near the equator where the winds converge year after year and drive ocean circulation south of the equator. By analyzing winds, QuikSCAT has found a year-round southern and northern Intertropical Convergence Zone. This find is important to climate modelers and weather forecasters because it provides more detail on how the oceans and atmosphere interact near the equator. The Intertropical Convergence Zone (ITCZ) is the region that circles the Earth near the equator, where the trade winds of both the Northern and Southern Hemispheres come together. North of the equator, strong sun and warm water of the equator heats the air in the ITCZ, drawing air in from north and south and causing the air to rise. As the air rises it cools, releasing the accumulated moisture in an almost perpetual series of thunderstorms. Satellite data, however, has confirmed that there is an ITCZ north of the equator and a parallel ITCZ south of the equator. Variation in the location of the ITCZ is important to people around the world because it affects the north-south atmospheric circulation, which redistributes energy. It drastically affects rainfall in many equatorial nations, resulting in the wet and dry seasons of the tropics rather than the cold and warm seasons of higher latitudes. Longer term changes in the ITCZ can result in severe droughts or flooding in nearby areas. 'The double ITCZ is usually only identified in the Pacific and Atlantic Oceans on a limited and seasonal basis,' said Timothy Liu, of NASA's Jet Propulsion Laboratory and California Institute of Technology, Pasadena, Calif., and lead researcher on the project. In the eastern Pacific Ocean, the southern ITCZ is usually seen springtime. In the western Atlantic Ocean, the southern ITCZ was recently clearly identified only in the summertime. However, QuikSCAT's wind data has seen the southern ITCZ in all seasons across the

  20. 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.

  1. 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....

  2. 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.)

  3. Basis selection in LOBPCG

    Science.gov (United States)

    Hetmaniuk, U.; Lehoucq, R.

    2006-10-01

    The purpose of our paper is to discuss basis selection for Knyazev's locally optimal block preconditioned conjugate gradient (LOBPCG) method. An inappropriate choice of basis can lead to ill-conditioned Gram matrices in the Rayleigh-Ritz analysis that can delay convergence or produce inaccurate eigenpairs. We demonstrate that the choice of basis is not merely related to computing in finite precision arithmetic. We propose a representation that maintains orthogonality of the basis vectors and so has excellent numerical properties.

  4. 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 of...

  5. A wavelet-based Projector Augmented-Wave (PAW) method: reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

    CERN Document Server

    Rangel, Tonatiuh; Genovese, Luigi; Torrent, Marc

    2016-01-01

    We present a Projector Augmented-Wave~(PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We test our implementation in prototypical systems to illustrate the potential usage of our code. By using the wavelet-PAW method, we can simulate charged and special boundary condition systems with frozen-core all-electron precision. Furthermore, our work paves the way to large-scale and potentially order-N simulations within a PAW method.

  6. SCF DVM-Xα with basis set of numerical Hartree-Fock functions and its applications to MoF6, WF6, and UF6

    International Nuclear Information System (INIS)

    A self-consistent version of the discrete variational method is described based on the use of numerical LCAO basis functions obtained as solutions of the Hartree-Fock equations for free atoms. Sets of single-zeta Slater function are applied to approximate atomic densities further employed in the calculations of the Coulomb potential. The computer programs realizing this approach have been written and utilized to calculated electronic structures of molybdenum, tungsten and uranium hexafluorides. The ionization potentials calculated are in good quantitative agreement with experimental data. The deviations of the calculated valence state IP's from those determined by photoelectron spectroscopy do not exceed 1 eV. (orig.)

  7. The calculation of active Raman modes of -quartz crystal via density functional theory based on B3LYP Hamiltonian in 6–311+G(2d) basis set

    Indian Academy of Sciences (India)

    M Talebian; E Talebian; A Abdi

    2012-05-01

    We obtained an approximation of the force field of -quartz crystal using a new idea of applying density functional theory [J Purton, R Jones, C R A Catlow and M Leslie, Phys. Chem. Minerals 19, 392 (1993)]. Our calculations were based on B3LYP Hamiltonian [A N Lazarev and A P Mirgorodsky, Phys. Chem. Minerals 18, 231 (1991)] in 6−311+G(2d) basis set for H16Si7O6 cluster and included a unit cell of the lattice. The advantage of our method is the increase in the speed of calculations and the better adaption of simulation results with the experimental data.

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

    International Nuclear Information System (INIS)

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U2N3 and UN2 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 U2N3 crystals; UN2 crystal has the semiconducting nature

  9. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    Science.gov (United States)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  10. Acceleration of Logarithmic Convergence

    Science.gov (United States)

    Gaskin, J. G.; Ford, W. F.

    1998-01-01

    In this paper, we shall give a characterization of all monotonically decreasing sequence of positive terms, whose sum converge and then introduce a Transformation which can be used to accelerate the convergence of a large class of logarithmically convergent series.

  11. Convergence in the EU

    OpenAIRE

    Bongardt, Annette; Torres, Francisco; WUNSCH, Pierre; Hefeker, Carsten; Hermann, Christoph

    2013-01-01

    The EU has long viewed economic and institutional convergence as important goals, but the results thus far have been decidedly mixed, and there remain several open questions: How exactly should convergence be defined? How much convergence is necessary? What steps can be taken to improve convergence in the EU, and how can success be defined? Finally, how much convergence can be achieved by improving the economic performance in underperforming regions, and how can convergence in the form of har...

  12. 基于产业融合的我国现代零售业发展路径研究%The Development Path Research of Chinese Modern Retailing on the Basis of Industry Convergence

    Institute of Scientific and Technical Information of China (English)

    曹静

    2012-01-01

    本文在对零售业发展路径的相关文献进行梳理的基础上,从产业融合的视角,对我国零售业的发展路径进行分析,并指出我国现代零售业的发展是产业关联、产业协同和产业融合不断演化的结果,零售产业融合是现代零售业发展的必然趋势。在此基础上,建立现代零售业发展的产业融合理论模型,进而提出零售企业必须抓住产业融合的契机,占领未来市场竞争的制高点。%Based on literature concerning retail development, this article analyzes the development path of retailing from the perspective of industrial convergence and points out that Chinese modern retailing development is the evolution of industrial correlation, synergy and convergence. Retailing convergence is the inevitable result of the development of Chinese modern retailing. Furthermore, a theoretical model of modern retailing convergence is built. The author holds the view that retailing enterprises must catch the opportunity of the industrial convergence and gain an edge competitive advantage.

  13. Strictly convergent analytic structures

    OpenAIRE

    Cluckers, Raf; Lipshitz, Leonard

    2013-01-01

    We give conclusive answers to some questions about definability in analytic languages that arose shortly after the work by Denef and van den Dries, [DD], on $p$-adic subanalytic sets, and we continue the study of non-archimedean fields with analytic structure of [LR3], [CLR1] and [CL1]. We show that the language $L_K$ consisting of the language of valued fields together with all strictly convergent power series over a complete, rank one valued field $K$ can be expanded, in a definitial way, t...

  14. Microstructure Modeling in Integrated Computational Materials Engineering (ICME) Settings: Can HDF5 Provide the Basis for an Emerging Standard for Describing Microstructures?

    Science.gov (United States)

    Schmitz, G. J.

    2016-01-01

    The importance of microstructure simulation in integrated computational materials engineering settings in relation to the added value provided for macroscopic process simulation, as well as the contribution this kind of simulation can make in predicting material properties, are discussed. The roles of microstructure simulation in integrating scales ranging from component/process scales down to atomistic scales, and also in integrating experimental and virtual worlds, are highlighted. The hierarchical data format (HDF5) as a basis for enhancing the interoperability of the heterogeneous range of simulation tools and experimental datasets in the area of computational materials engineering is discussed. Several ongoing developments indicate that HDF5 might evolve into a de facto standard for digital microstructure representation of all length scales.

  15. Optimal site-centered electronic structure basis set from a displaced-center expansion: Improved results via a priori estimates of saddle points in the density

    Science.gov (United States)

    Alam, Aftab; Johnson, D. D.

    2009-09-01

    Site-centered, electronic-structure methods use an expansion inside nonoverlapping “muffin-tin” (MT) spheres plus an interstitial basis set. As the boundary separating the more spherical from nonspherical density between atoms, the “saddle-point” radii (SPR) in the density provide an optimal spherical region for expanding in spherical harmonics, as used in augmented plane wave, muffin-tin orbital, and multiple-scattering [Korringa, Kohn, and Rostoker (KKR)] methods. These MT-SPR guarantee unique, convex Voronoi polyhedra at each site, in distinction to Bader topological cells. We present a numerically fast, two-center expansion to find SPR a priori from overlapping atomic charge densities, valid also for disordered alloys. We adopt this MT-SPR basis for KKR in the atomic sphere approximation and study (dis)ordered alloys with large differences in atomic size (fcc CoPt and bcc CrW). For this simple and unique improvement, we find formation energies and structural parameters in strikingly better agreement with more exact methods or experiment, and resolve issues with former results.

  16. Accurate ab initio-based adiabatic global potential energy surface for the 22A″ state of NH2 by extrapolation to the complete basis set limit

    Science.gov (United States)

    Li, Y. Q.; Ma, F. C.; Sun, M. T.

    2013-10-01

    A full three-dimensional global potential energy surface is reported first time for the title system, which is important for the photodissociation processes. It is obtained using double many-body expansion theory and an extensive set of accurate ab initio energies extrapolated to the complete basis set limit. Such a work can be recommended for dynamics studies of the N(2D) + H2 reaction, a reliable theoretical treatment of the photodissociation dynamics and as building blocks for constructing the double many-body expansion potential energy surface of larger nitrogen/hydrogen containing systems. In turn, a preliminary theoretical study of the reaction N(^2D)+H_2(X^1Σ _g^+)(ν =0,j=0)rArr NH(a^1Δ )+H(^2S) has been carried out with the method of quasi-classical trajectory on the new potential energy surface. Integral cross sections and thermal rate constants have been calculated, providing perhaps the most reliable estimate of the integral cross sections and the rate constants known thus far for such a reaction.

  17. Beyond simple point sets to the indistinguishable point-set tensorial limits of R-W algebras: multiple G-invariants and the carrier-map-based quantal-basis completeness of uniform NMR spin systems

    International Nuclear Information System (INIS)

    Augmented quasiparticle (QP) mappings, as applied to indistinguishable point sets of (Liouvillian) democratic-recoupled (DR) tensors, provide for a 1:1 invariant labelling of the underlying (disjoint) dual projective map carrier subspaces, where the Liouville pattern basis set is defined via superboson unit-tensor actions on a null space, | )). The co-operative-action Liouville algebras described here imply parallel limitations to Jucys graph recoupling and its related Racah-Wigner (R-W) algebras once DR indistinguishable point tensorial sets are involved, as in non-SR Sn,n>=4 dominant (NMR) spin symmetry. The importance of Sn G-invariants, as labels for disjoint carrier subspaces in such automorphic spin symmetries, arises from their essential role in defining the quantal-completeness of indistinguishable point sets. From the established properties of augmented-QPs as super-bosons (Temme 2002 Int. J. Quantum Chem. 89 429) (i.e., beyond the earlier Hilbert-space-based Louck and Biedenharn boson pattern views), insight into Atiyah and Sutcliffe's (A-S) assertions (Atiyah and Sutcliffe 2002 Proc. R. Soc. A 458 1089) on the limitations of graph recoupling theory to distinct point sets is obtained. This clarifies the wider analytic intractible of automorphic DR spin systems-beyond the Levi-Civita cyclic-commutation (R-W) approach (Levy-Leblond and Levy-Nahas 1965 J. Math. Phys. 6 1372) which holds for a mono-invariant problem. For (rotating-frame) density matrix approaches to [A]n, [A]n(X) and [AX]n(SU(2) x Sn) (dual) NMR systems, the focus is necessarily on the specialized nature of indistinguishable point sets within multiple invariant-theoretic-based, dynamical spin physics. Here, the GI(s) (GI-cardinality) constitute an important part of the dual irrep set, {Dk(U-tilde) x Γ-tilde[λ](v-tilde)(P)}, with combinatorics, as a central facet of invariant theory, playing a crucial role in the concept of 'quantal completeness' and the impact of A-S's assertion on the

  18. Measure theory of statistical convergence

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The question of establishing measure theory for statistical convergence has been moving closer to center stage, since a kind of reasonable theory is not only fundamental for unifying various kinds of statistical convergence, but also a bridge linking the studies of statistical convergence across measure theory, integration theory, probability and statistics. For this reason, this paper, in terms of subdifferential, first shows a representation theorem for all finitely additive probability measures defined on the σ-algebra A of all subsets of N, and proves that every such measure can be uniquely decomposed into a convex combination of a countably additive probability measure and a statistical measure (i.e. a finitely additive probability measure μ with μ(k) = 0 for all singletons {k}). This paper also shows that classical statistical measures have many nice properties, such as: The set S of all such measures endowed with the topology of point-wise convergence on A forms a compact convex Hausdorff space; every classical statistical measure is of continuity type (hence, atomless), and every specific class of statistical measures fits a complementation minimax rule for every subset in N. Finally, this paper shows that every kind of statistical convergence can be unified in convergence of statistical measures.

  19. Measure theory of statistical convergence

    Institute of Scientific and Technical Information of China (English)

    CHENG LiXin; LIN GuoChen; LAN YongYi; LIU Hui

    2008-01-01

    The question of establishing measure theory for statistical convergence has been moving closer to center stage, since a kind of reasonable theory is not only fundamental for unifying various kinds of statistical convergence, but also a bridge linking the studies of statistical convergence across measure theory, integration theory, probability and statistics. For this reason, this paper, in terms of subdifferential, first shows a representation theorem for all finitely additive probability measures defined on the σ-algebra of all subsets of N, and proves that every such measure can be uniquely decomposed into a convex combination of a countably additive probability measure and a statistical measure (i.e. a finitely additive probability measure μ with μ(k) = 0 for all singletons {k}). This paper also shows that classical statistical measures have many nice properties, such as: The set of all such measures endowed with the topology of point-wise convergence on forms a compact convex Hausdorff space; every classical statistical measure is of continuity type (hence, atomless), and every specific class of statistical measures fits a complementation minimax rule for every subset in N. Finally, this paper shows that every kind of statistical convergence can be unified in convergence of statistical measures.

  20. Topologies of (strong) uniform convergence on bornologies

    OpenAIRE

    Holá, Lubica; Novotný, Branislav

    2012-01-01

    We continue the study of topologies of strong uniform convergence on bornologies initiated in [G. Beer and S. Levi, Strong uniform continuity, J. Math Anal. Appl., 350:568-589, 2009] and [G. Beer and S. Levi, Uniform continuity, uniform convergence and shields, Set-Valued and Variational Analysis, 18:251-275, 2010]. We study cardinal invariants of topologies of (strong) uniform convergence on bornologies on the space of continuous real-valued functions and we also generalize some known result...

  1. Converging Information and Communication Systems

    DEFF Research Database (Denmark)

    Øst, Alexander

    2003-01-01

    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...

  2. Strong path convergence from Loewner driving convergence

    CERN Document Server

    Sheffield, Scott

    2010-01-01

    We show that, under mild assumptions on the limiting curve, a sequence of simple chordal planar curves converges uniformly whenever certain Loewner driving functions converge. We extend this result to random curves. The random version applies in particular to random lattice paths that have chordal SLE as a scaling limit, with kappa less than 8 (non-space-filling). Existing SLE convergence proofs often begin by showing that the Loewner driving functions of these paths (viewed from infinity) converge to Brownian motion. Unfortunately, this is not sufficient, and additional arguments are required to complete the proofs. We show that driving function convergence is sufficient if it can be established for both parametrization directions and a generic target.

  3. 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. PMID:26203010

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

    International Nuclear Information System (INIS)

    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

  5. 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

    2015-07-01

    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.

  6. Scalar Curvature and Intrinsic Flat Convergence

    CERN Document Server

    Sormani, Christina

    2016-01-01

    Herein we present open problems and survey examples and theorems concerning sequences of Riemannian manifolds with uniform lower bounds on scalar curvature and their limit spaces. Examples of Gromov and of Ilmanen which naturally ought to have certain limit spaces do not converge with respect to smooth or Gromov-Hausdorff convergence. Thus we focus here on the notion of Intrinsic Flat convergence, developed jointly with Wenger. This notion has been applied successfully to study sequences that arise in General Relativity. Gromov has suggested it should be applied in other settings as well. We first review intrinsic flat convergence, its properties, and its compactness theorems, before presenting the applications and the open problems.

  7. There is poverty convergence

    OpenAIRE

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

    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...

  8. Worldwide Educational Convergence

    Directory of Open Access Journals (Sweden)

    Connie L. McNeely

    1994-11-01

    Full Text Available We argue for an examination of the role of the transnational organizational apparatus vis-a-vis nation-states in organizing national educational systems in accordance with world level educational ideologies, structures, and practices. We propose that more analytic attention be given international organizations as an institutionalizing force in examining educational convergence and change, and suggest four primary international organization activities as potentially fruitful avenues for research in this area: 1 the exchange of information, 2 charters and constitutions, 3 standard-setting instruments, and 4 technical and financial resources. Focusing on these activities, we present and discuss evidence of international organizations as world- level agencies influencing the incorporation and diffusion of educational ideologies and practices within and among nation-states.

  9. ROUGH IDEAL CONVERGENCE

    OpenAIRE

    Pal, Sudip Kumar; Ch, Debraj; ,; Dutta, Sudipta

    2013-01-01

    In this paper we extend the notion of rough convergence using theconcept of ideals which automatically extends the earlier notions ofrough convergence and rough statistical convergence. We define the setof rough ideal limit points and prove several results associated with thisset.

  10. I^K-convergence

    OpenAIRE

    Mačaj, Martin; Sleziak, Martin

    2011-01-01

    In this paper we introduce I^K-convergence which is a common generalization of the I^K-convergence of sequences, double sequences and nets. We show that many results that were shown before for these special cases are true for the I^K-convergence, too

  11. Convergence Is Real

    Science.gov (United States)

    Enyeart, Mike; Staman, E. Michael; Valdes, Jose J., Jr.

    2007-01-01

    The concept of convergence has evolved significantly during recent years. Today, "convergence" refers to the integration of the communications and computing resources and services that seamlessly traverse multiple infrastructures and deliver content to multiple platforms or appliances. Convergence is real. Those in higher education, and especially…

  12. 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

  13. Evaluation of the Volatility Basis-Set Approach for Modeling Primary and Secondary Organic Aerosol in the Mexico City Metropolitan Area

    Science.gov (United States)

    Tsimpidi, A. P.; Karydis, V. A.; Pandis, S. N.; Zavala, M.; Lei, W.; Molina, L. T.

    2007-12-01

    Anthropogenic air pollution is an increasingly serious problem for public health, agriculture, and global climate. Organic material (OM) contributes ~ 20-50% to the total fine aerosol mass at continental mid-latitudes. Although OM accounts for a large fraction of PM2.5 concentration worldwide, the contributions of primary and secondary organic aerosol have been difficult to quantify. In this study, new primary and secondary organic aerosol modules were added to PMCAMx, a three dimensional chemical transport model (Gaydos et al., 2007), for use with the SAPRC99 chemistry mechanism (Carter, 2000; ENVIRON, 2006) based on recent smog chamber studies (Robinson et al., 2007). The new modeling framework is based on the volatility basis-set approach (Lane et al., 2007): both primary and secondary organic components are assumed to be semivolatile and photochemically reactive and are distributed in logarithmically spaced volatility bins. The emission inventory, which uses as starting point the MCMA 2004 official inventory (CAM, 2006), is modified and the primary organic aerosol (POA) emissions are distributed by volatility based on dilution experiments (Robinson et al., 2007). Sensitivity tests where POA is considered as nonvolatile and POA and SOA as chemically reactive are also described. In all cases PMCAMx is applied in the Mexico City Metropolitan Area during March 2006. The modeling domain covers a 180x180x6 km region in the MCMA with 3x3 km grid resolution. The model predictions are compared with Aerodyne's Aerosol Mass Spectrometry (AMS) observations from the MILAGRO Campaign. References Robinson, A. L.; Donahue, N. M.; Shrivastava, M. K.; Weitkamp, E. A.; Sage, A. M.; Grieshop, A. P.; Lane, T. E.; Pandis, S. N.; Pierce, J. R., 2007. Rethinking organic aerosols: semivolatile emissions and photochemical aging. Science 315, 1259-1262. Gaydos, T. M.; Pinder, R. W.; Koo, B.; Fahey, K. M.; Pandis, S. N., 2007. Development and application of a three- dimensional aerosol

  14. Formation of organic aerosol in the Paris region during the MEGAPOLI summer campaign: evaluation of the Volatility-Basis-Set approach within the CHIMERE model

    Directory of Open Access Journals (Sweden)

    Q. J. Zhang

    2012-11-01

    Full Text Available Results of the chemistry transport model CHIMERE are compared with the measurements performed during the MEGAPOLI summer campaign in the Greater Paris Region in July, 2009. The Volatility-Basis-Set approach (VBS is implemented into this model, taking into account the volatility of primary organic aerosol (POA and the chemical aging of semi-volatile organic species. Organic aerosol is the main focus and is simulated with three different configurations related to the volatility of POA and the scheme of secondary organic aerosol (SOA formation. In addition, two types of emission inventories are used as model input in order to test the uncertainty related to the emissions. Predictions of basic meteorological parameters and primary and secondary pollutant concentrations are evaluated and four pollution regimes according to the air mass origin are defined. Primary pollutants are generally overestimated, while ozone is consistent with observations. Sulfate is generally overestimated, while ammonium and nitrate levels are well simulated with the refined emission data set. As expected, the simulation with non-volatile POA and a single-step SOA formation mechanism largely overestimates POA and underestimates SOA. Simulation of organic aerosol with the VBS approach taking into account the aging of semi-volatile organic compounds (SVOC shows the best correlation with measurements. All observed high concentration events are reproduced by the model mostly after long range transport, indicating that long range transport of SOA to Paris is well reproduced. Depending on the emission inventory used, simulated POA levels are either reasonable or underestimated, while SOA levels tend to be overestimated. Several uncertainties related to the VBS scheme (POA volatility, SOA yields, the aging parameterization, to emission input data, and to simulated OH levels can be responsible for this behavior. Despite these uncertainties, the implementation of the VBS scheme into

  15. Estimating the importance of multi-phase processing on secondary organic aerosol based on a functional-group resolving volatility basis set approach

    Science.gov (United States)

    Knote, C. J.; Hodzic, A.; Aumont, B.; Madronich, S.

    2014-12-01

    Traditional understanding views secondary organic aerosol (SOA) formation in the atmosphere as continuous gas-phase oxidation of precursors such as isoprene, aromatics or alkanes. Recent research found that these oxidation products are also highly water soluble. It is further understood that the liquid-phase of cloud droplets as well as deliquesced particles could mediate SOA formation through chemistry in the aqueous-phase. While the effect of multi-phase processing has been studied in detailed for specific compounds like glyoxal or methylglyoxal, an integrated approach that considers the large number of individual compounds has been missing due to the complexity involved. In our work we explore the effects of multi-phase processing on secondary organic aerosol from an explicit modeling perspective.Volatility and solubility determine in which phase a given molecule will be found under given atmospheric conditions. Volatility has already been used to simplify the description of SOA formation in the gas-phase in what became known as the Volatility Basis Set approach (VBS). Compounds contributing to SOA formation are grouped by volatility and then treated as a whole. A number of studies extended the VBS by adding a second dimension like oxygen to carbon ratio or the mean oxidation state. In our work we use functional groups as second dimension.Using explicit oxidation chemistry modeling (GECKO-A) we derive SOA yields as well as their composition in terms of functional groups for commonly used precursors. We then investigate the effect of simply partitioning functional-group specific organic mass into cloud droplets and deliquesced aerosol based on their estimated solubility. Finally we apply simple chemistry in the aqueous-phase and relate changes in functional groups to changes in volatility and subsequent changes in partitioning between gas- and aerosol-phase.In our presentation we will explore the sensitivites of the multi-phase system in a box model setting with

  16. A systematic study of basis set, electron correlation, and geometry effects on the electric multipole moments, polarizability, and hyperpolarizability of HCl

    Science.gov (United States)

    Maroulis, George

    1998-04-01

    The electric multipole moments, dipole and quadrupole polarizability and hyperpolarizability of hydrogen chloride have been determined from an extensive and systematic study based on finite-field fourth-order many-body perturbation theory and coupled-cluster calculations. Our best values for the dipole, quadrupole, octopole and hexadecapole moment at the experimental internuclear separation of Re=2.408645a0 are μ=0.4238ea0, Θ=2.67ea02, Ω=3.94ea03, and Φ=13.37ea04, respectively. For the mean and the anisotropy of the dipole polarizability ααβ we recommend ᾱ=17.41±0.02 and Δα=1.60±0.03e2a02Eh-1. For the mean value of the first dipole hyperpolarizability βαβγ we advance β¯=-6.8±0.3e3a03Eh-2. Extensive calculations with a [8s6p6d3f/5s4p2d1f] basis set at the CCSD(T) level of theory yield the R-dependence of the Cartesian components and the mean of the second dipole hyperpolarizability γαβγδ(R)/e4a04Eh-3 around Re as γzzzz(R)=1907+1326(R-Re)+570(R-Re)2+10(R-Re)3-40(R-Re)4, γxxxx(R)=3900+747(R-Re)-65(R-Re)2-38(R-Re)3-7(R-Re)4, γxxzz(R)=962+222(R-Re)+88(R-Re)2+49(R-Re)3+5(R-Re)4, γ¯(R)=3230+841(R-Re)+151(R-Re)2+21(R-Re)3-9(R-Re)4, with z as the molecular axis. The present investigation suggests an estimate of (26.7±0.3)×102e4a04Eh-3 for the Hartree-Fock limit of the mean value γ¯ at Re. CCSD(T) calculations with basis sets of [8s6p6d3f/5s4p2d1f] and [9s7p5d4f/6s5p4d1f] size and MP4 calculations with the even larger [15s12p7d3f/12s7p2d1f] give (7.0±0.3)×102e4a04Eh-3 for the electron correlation effects for this property, thus leading to a recommended value of γ¯=(33.7±0.6)×102e4a04Eh-3. For the quadrupole polarizability Cαβ,γδ/e2a04Eh-1 at Re our best values are Czz,zz=41.68, Cxz,xz=26.11, and Cxx,xx=35.38, calculated with the [9s7p5d4f/6s5p4d1f] basis set at the CCSD(T) level of theory. The following CCSD(T) values were obtained with [8s6p6d3f/5s4p2d1f] at Re: dipole-quadrupole polarizability Aα,βγ/e2a03Eh-1, Az,zz=14.0, and

  17. Evolution and convergence in telecommunications

    International Nuclear Information System (INIS)

    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

  18. Does Convergence Exist?

    OpenAIRE

    Jahan, Sumbul

    2013-01-01

    DOES CONVERGENCE EXIST? Sumbul Jahan Institute of Business Administration (IBA), 2013 Research Project Supervisor: Dr. Farooq Pasha & Dr. Heman D. Lohano The idea of convergence in economics is the hypothesis that poorer economies income will tend to grow at faster rates than richer economies. As a result, all economies should eventually converge; Developing countries have the potential to grow at a faster rate than the developed countries because of availability of better health...

  19. Convergent Yang-Mills matrix theories

    International Nuclear Information System (INIS)

    We consider the partition function and correlation functions in the bosonic and supersymmetric Yang-Mills matrix models with compact semi-simple gauge group. In the supersymmetric case, we show that the partition function converges when D=4, 6 and 10, and that correlation functions of degree kc=2(D-3) are convergent independently of the group. In the bosonic case we show that the partition function is convergent when D≥Dc, and that correlation functions of degree kc are convergent, and calculate Dc and kc for each group, thus extending our previous results for SU(N). As a special case these results establish that the partition function and a set of correlation functions in the IKKT IIB string matrix model are convergent. (author)

  20. Convergence or Divergence?

    DEFF Research Database (Denmark)

    Lema, Rasmus; Zhou, Yuan; Sagar, Ambuj

    2016-01-01

    characteristics and therefore differ along key dimensions, the increasing roles of cross-national firm interactions amplify tendencies towards global convergence. These patterns of divergence and convergence can potentially enhance the contribution of wind power to the low-carbon technology transition but also...

  1. Concordant Convergence Empirics

    OpenAIRE

    Webber, Don J; Paul White

    2004-01-01

    We present a new model to test the convergence hypothesis based on the ideas of concordance and then employ the model to test empirically for GDP per capita convergence across 97 countries. Our results suggest the presence of switching, while there is more ‘strong divergence’ than ‘strong convergence’.

  2. Basis for breakup states of three identical particles

    International Nuclear Information System (INIS)

    A new basis for expanding three-body momentum-space states for three identical particles is studied. The basis states are simultaneously eigenstates of the total angular momentum and the total antisymmetrization operator. The total kinetic energy and two Dalitz-Fabri variables are chosen as the remaining three continuous variables. Zernike polynomials are used as a basis set for a generalized Fourier expansion in the Dalitz-Fabri variables. Born approximations to the nucleon-deuteron breakup amplitude zero total orbital angular momentum) are calculated for Malfliet-Tjon I-III potentials and displayed in a Dalitz plot that shows the global structures of the reaction probabilities. Numerical results are presented, which indicate favorable convergence properties of the generalized Fourier expansion. These results suggest that the new basis set may be attractive in more realistic calculations. (author)

  3. Normalized Convergence in Stochastic Optimization

    OpenAIRE

    Y.M. Ermoliev; V.I. Norkin

    1989-01-01

    A new concept of (normalized) convergence of random variables is introduced. The normalized convergence in preserved under Lipschitz transformations. This convergence follows from the convergence in mean and itself implies the convergence in probability. If a sequence of random variables satisfies a Limit theorem then it in a normalized convergent sequence. The introduced concept is applied to the convergence rate study of a statistical approach in stochastic optimization.

  4. Trigonometric Basis Set Functions: Their Application to the C-H Stretching and Deformation Motions of Benzene and to Orbital Symmetry

    Science.gov (United States)

    Bor, G.; Kettle, Sidney F. A.

    1999-12-01

    The unifying power of the use of trigonometric basis functions in group character tables is demonstrated. Additionally, these functions provide a simple way of generating pictures of symmetry coordinates. This is illustrated for the in-plane stretch and out-of-plane deformation motions of the C-H bonds in benzene. Their application to orbital symmetry applications is also indicated.

  5. Convergences and divergences in mortality

    Directory of Open Access Journals (Sweden)

    2004-04-01

    Full Text Available Abdel Omran's 1971 theory of "Epidemiologic Transition" was the first attempt to account for the extraordinary advances in health care made in industrialized countries since the 18th century. In the framework of the Demographic Transition, it implied a general convergence of life expectancies toward a limit imposed by the new epidemiological features of modern societies. However, important failures, occurred in the past decades (mainly the health crisis in Eastern Europe and AIDS in Africa, seem to have stopped that process of convergence. In fact such failures do not really contradict the theory. The latter is much more ruined by the unexpected dramatic improvement in the field of cardiovascular disease experienced since the seventies, which results in a new step of a more general process. On the basis of the broader concept of "Health Transition" initiated by Julio Frenk et al., the present paper tries to rethink the full process in term of divergence/convergence sequences inferred by successive major changes in health technologies and strategies.

  6. The dirac equation in the algebraic approximation : VIII. Comparison of finite basis set and finite element molecular Dirac-Hartree-Fock calculations for the H-2, LiH, and BH ground states

    NARCIS (Netherlands)

    Quiney, HM; Glushkov, VN; Wilson, S

    2002-01-01

    Using 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 H-2, LiH, and BH molec

  7. 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

  8. Economic convergence and climate policy

    International Nuclear Information System (INIS)

    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)

  9. The Convergence of European Business Cycles 1980-2004

    International Nuclear Information System (INIS)

    The degree of convergence of the business cycles of the economies of the European Union is a key policy issue. In particular, a substantial degree of convergence is needed if the European Central Bank is to be capable of setting a monetary policy which is appropriate to the stage of the cycle of the Euro zone economies. I consider the annual rates of real GDP growth on a quarterly basis in the main economies of the EU (France, Germany, Italy, UK, Spain, Belgium and the Netherlands) over the period 1980Q1-2004Q4. An important empirical question is the degree to which the correlations between these growth rates contain true information rather than noise. The technique of random matrix theory is able to answer this question, and has been applied successfully in the physics journals to financial markets data. I find that the correlations between the growth rates of most of the core EU economies contain substantial amounts of true information, and exhibit considerable stability over time. Even in the late 1970s and early 1980s, these economies moved together closely over the course of the business cycle. There was a slight loosening at the time of German re-unification, but the economies have moved back into close synchronisation. The same result holds when Spain is added to the group of core EU countries. However, the problems of the German economy which arose from the early 1990s onwards has led to Germany becoming increasingly less synchronised with the rest of the core EU. Further, the results obtained with a data set of the converged EU core plus the UK show no real convergence between the UK and this group of economies. (author)

  10. The convergence of corporate social responsibility practices

    OpenAIRE

    Misani, Nicola

    2010-01-01

    Purpose – This paper tries to explain why many socially-responsible firms appear to converge on a standard set of corporate social responsibility (CSR) practices instead of striving to differentiate themselves from rivals and achieve competitive advantage. Design/methodology/approach – Three explanations of this convergence are presented: herd behaviour, institutional isomorphism, and strategic cooperation. The different empirical predictions of these theories are laid down. The resulting fra...

  11. On Conditions for Convergence to Consensus

    OpenAIRE

    Lorenz, Jan; Lorenz, Dirk A.

    2008-01-01

    A new theorem on conditions for convergence to consensus of a multiagent time-dependent time-discrete dynamical system is presented. The theorem is build up on the notion of averaging maps. We compare this theorem to results by Moreau (IEEE Transactions on Automatic Control, vol. 50, no. 2, 2005) about set-valued Lyapunov theory and convergence under switching communication topologies. We give examples that point out differences of approaches including examples where Moreau's theorem is not a...

  12. An $L^p$ theory of sparse graph convergence II: LD convergence, quotients, and right convergence

    OpenAIRE

    Borgs, Christian; Chayes, Jennifer T.; Cohn, Henry; Zhao, Yufei

    2014-01-01

    We extend the $L^p$ theory of sparse graph limits, which was introduced in a companion paper, by analyzing different notions of convergence. Under suitable restrictions on node weights, we prove the equivalence of metric convergence, quotient convergence, microcanonical ground state energy convergence, microcanonical free energy convergence, and large deviation convergence. Our theorems extend the broad applicability of dense graph convergence to all sparse graphs with unbounded average degre...

  13. Toeplitz Lemma, Complete Convergence and Complete Moment Convergence

    OpenAIRE

    Li, Jiyanglin; Hu, Ze-Chun

    2014-01-01

    In this paper, we study the Toeplitz lemma, the Ces\\`{a}ro mean convergence theorem and the Kronecker lemma. At first, we study "complete convergence" versions of the Toeplitz lemma, the Ces\\`{a}ro mean convergence theorem and the Kronecker lemma. Two counterexamples show that they can fail in general and some sufficient conditions for "complete convergence" version of the Ces\\`{a}ro mean convergence theorem are given. Secondly we introduce two classes of complete moment convergence, which ar...

  14. OpenMC In Situ Source Convergence Detection

    Energy Technology Data Exchange (ETDEWEB)

    Aldrich, Garrett Allen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of California, Davis, CA (United States); Dutta, Soumya [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); The Ohio State Univ., Columbus, OH (United States); Woodring, Jonathan Lee [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-07

    We designed and implemented an in situ version of particle source convergence for the OpenMC particle transport simulator. OpenMC is a Monte Carlo based-particle simulator for neutron criticality calculations. For the transport simulation to be accurate, source particles must converge on a spatial distribution. Typically, convergence is obtained by iterating the simulation by a user-settable, fixed number of steps, and it is assumed that convergence is achieved. We instead implement a method to detect convergence, using the stochastic oscillator for identifying convergence of source particles based on their accumulated Shannon Entropy. Using our in situ convergence detection, we are able to detect and begin tallying results for the full simulation once the proper source distribution has been confirmed. Our method ensures that the simulation is not started too early, by a user setting too optimistic parameters, or too late, by setting too conservative a parameter.

  15. Convergence in pigmentation at multiple levels: mutations, genes and function

    OpenAIRE

    Manceau, Marie; Domingues, Vera S.; Linnen, Catherine R.; Rosenblum, Erica Bree; Hoekstra, Hopi E.

    2010-01-01

    Convergence—the independent evolution of the same trait by two or more taxa—has long been of interest to evolutionary biologists, but only recently has the molecular basis of phenotypic convergence been identified. Here, we highlight studies of rapid evolution of cryptic coloration in vertebrates to demonstrate that phenotypic convergence can occur at multiple levels: mutations, genes and gene function. We first show that different genes can be responsible for convergent phenotypes even among...

  16. Convergence in variable Lebesgue spaces

    OpenAIRE

    Cruz-Uribe, David; SFO; Fiorenza, Alberto

    2010-01-01

    We consider the relationship in the variable Lebesgue space Lp(•)(Ω) between convergence in norm, convergence in modular, and convergence in measure, for both bounded and unbounded exponent functions.

  17. Convergence in variable Lebesque spaces

    OpenAIRE

    Cruz-Uribe, David; Fiorenza, Alberto

    2010-01-01

    We consider the relationship in the variable Lebesgue space $L^{p(\\cdot)}(\\Omega)$ between convergence in norm, convergence in modular, and convergence in measure, for both bounded and unbounded exponent functions.

  18. Convergence properties and compactifications

    OpenAIRE

    Leek, Robert

    2014-01-01

    In this paper, we will use investigate the existence of compactifications with particular convergence properties - pseudoradial, radial, sequential and Fr\\'echet-Urysohn - through the use of spoke systems.

  19. 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...

  20. 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

  1. Forum "Convergence in the EU"

    OpenAIRE

    Hefeker, Carsten; Torres, Francisco S; Bongardt, Annette; WUNSCH, Pierre; Hermann, Christoph

    2013-01-01

    The EU has long viewed economic and institutional convergence as important goals, but the results thus far have been decidedly mixed, and there remain several open questions: How exactly should convergence be defined? How much convergence is necessary? What steps can be taken to improve convergence in the EU, and how can success be defined? Finally, how much convergence can be achieved by improving the economic performance in underperforming regions, and how can convergence in the form of har...

  2. IT-BT convergence technology

    International Nuclear Information System (INIS)

    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.

  3. Technology assessment using NBIC convergence

    International Nuclear Information System (INIS)

    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

  4. Revisiting world energy intensity convergence for regional differences

    Energy Technology Data Exchange (ETDEWEB)

    Liddle, Brantley [Centre for Strategic Economic Studies, Victoria University, Melbourne, VIC 8001 (Australia)

    2010-10-15

    World convergence in energy intensity is revisited using two new large data sets: a 111-country sample spanning 1971-2006, and a 134-country sample spanning 1990-2006. Both data sets confirm continued convergence. However, the larger data set, which adds the former Soviet Union republics and additional Balkan countries, indicates greater convergence over its more recent time-frame. Further investigation of geographical differences reveals that the OECD and Eurasian countries have shown considerable, continued convergence, while the Sub-Saharan African countries have converged amongst themselves, but at a slower rate than the OECD and Eurasian countries; by contrast, Latin American and Caribbean and Middle East and North African countries have exhibited no convergence to divergence in energy intensity. (author)

  5. Ensemble based convergence assessment of biomolecular trajectories

    CERN Document Server

    Lyman, E; Lyman, Edward; Zuckerman, Daniel M.

    2006-01-01

    Assessing the convergence of a biomolecular simulation is an essential part of any computational investigation. This is because many important quantities (e.g., free energy differences) depend on the relative populations of different conformers; insufficient convergence translates into systematic errors. Here we present a simple method to self-consistently assess the convergence of a simulation. Standard clustering methods first generate a set of reference structures to any desired precision. The trajectory is then classified by proximity to the reference structures, yielding a one-dimensional histogram of structurally distinct populations. Comparing ensembles of different trajectories (or different parts of the same trajectory) built with the same reference structures provides a sensitive, quantitative measure of convergence. Please note: this is a preliminary manuscript, and should be read as such. Comments are most welcome, especially regarding pertinent prior work.

  6. "First pain" in humans: convergent and specific forebrain responses

    Directory of Open Access Journals (Sweden)

    Tran Tuan D

    2010-11-01

    Full Text Available Abstract Background Brief heat stimuli that excite nociceptors innervated by finely myelinated (Aδ fibers evoke an initial, sharp, well-localized pain ("first pain" that is distinguishable from the delayed, less intense, more prolonged dull pain attributed to nociceptors innervated by unmyelinated (C fibers ("second pain". In the present study, we address the question of whether a brief, noxious heat stimulus that excites cutaneous Aδ fibers activates a distinct set of forebrain structures preferentially in addition to those with similar responses to converging input from C fibers. Heat stimuli at two temperatures were applied to the dorsum of the left hand of healthy volunteers in a functional brain imaging (fMRI paradigm and responses analyzed in a set of volumes of interest (VOI. Results Brief 41°C stimuli were painless and evoked only C fiber responses, but 51°C stimuli were at pain threshold and preferentially evoked Aδ fiber responses. Most VOI responded to both intensities of stimulation. However, within volumes of interest, a contrast analysis and comparison of BOLD response latencies showed that the bilateral anterior insulae, the contralateral hippocampus, and the ipsilateral posterior insula were preferentially activated by painful heat stimulation that excited Aδ fibers. Conclusions These findings show that two sets of forebrain structures mediate the initial sharp pain evoked by brief cutaneous heat stimulation: those responding preferentially to the brief stimulation of Aδ heat nociceptors and those with similar responses to converging inputs from the painless stimulation of C fibers. Our results suggest a unique and specific physiological basis, at the forebrain level, for the "first pain" sensation that has long been attributed to Aδ fiber stimulation and support the concept that both specific and convergent mechanisms act concurrently to mediate pain.

  7. Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules: III. The ground states of N{sub 2}, CO and BF

    Energy Technology Data Exchange (ETDEWEB)

    Kobus, J [Instytut Fizyki, Uniwersytet Mikolaja Kopernika, ul. Grudziadzka 5/7, 87-100 Torun (Poland); Moncrieff, D [School of Computational Science and Information Technology, Florida State University, Tallahassee, FL 32306 (United States); Wilson, S [Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15 Bratislava (Slovakia)

    2007-03-14

    We investigate the accuracy with which the electric dipole polarizability, {alpha}{sub zz}, and the hyperpolarizability, {beta}{sub zzz}, can be calculated by using the algebraic approximation, i.e. finite basis set expansions, and by means of the finite difference method in calculations for the ground states of the 14 electron systems N{sub 2}, CO and BF within the Hartree-Fock model at their respective experimental equilibrium geometries. For a well-chosen grid, the finite difference technique can provide Hartree-Fock energy and dipole moment expectation values approaching machine precision which can be used to assess the accuracy of corresponding calculations carried out within the algebraic approximation. The finite field approximation is used to determine polarizabilities and hyperpolarizabilities from finite difference Hartree-Fock dipole moment expectation values. The results are compared with finite basis set calculations of the corresponding quantities which are carried out analytically using coupled perturbed Hartree-Fock theory. For the N{sub 2} molecule, the Hartree-Fock polarizability is found to be 14.9512 au within the finite basis set approximation and 14.945 au within the finite difference approach. For the CO molecule, the corresponding results are 14.4668 au and 14.4668 au, whilst for the BF molecule the values are 16.6450 au and 16.6450 au, respectively. The Hartree-Fock hyperpolarizability of the CO molecule is found to be 31.4081 au and 31.411 au within the finite basis set and finite difference approximations, respectively. The corresponding hyperpolarizability values for the BF molecule are 63.9687 au and 63.969 au, respectively.

  8. Extended Global Convergence Framework for Unconstrained Optimization

    Institute of Scientific and Technical Information of China (English)

    (A)rpád B(U)RMEN; Franc BRATKOVI(C); Janez PUHAN; Iztok FAJFAR; Tadej TUMA

    2004-01-01

    An extension of the global convergence framework for unconstrained derivative-free optimization methods is presented. The extension makes it possible for the framework to include optimization methods with varying cardinality of the ordered direction set. Grid-based search methods are shown to be a special case of the more general extended global convergence framework. Furthermore,the required properties of the sequence of ordered direction sets listed in the definition of grid-based methods are re]axed and simplified by removing the requirement of structural equivalence.

  9. Fresnel lens solar beam convergence properties

    Science.gov (United States)

    Huang, Minshuang; Tian, Feng

    2014-11-01

    Use the law of refraction of light for theoretical analysis of sunlight incident Fresnel lens, summary of the relationship between Fresnel lens solar light beam convergence characteristics and beam incident angle,beam incident position.Through the analysis of the calculation and experimental, to obtain a variety of incident angle lens center and best gathering focal spot the size of the data.Discuss the incident angle, incident location,the relationship between convergence center and focal spot size.For the sun acquisition system of the light from the sun and optical fiber coupling design do sufficient theory design basis.

  10. Exploring the neural basis of real-life joint action: measuring brain activation during joint table setting with functional near-infrared spectroscopy (fNIRS

    Directory of Open Access Journals (Sweden)

    Johanna Egetemeir

    2011-09-01

    Full Text Available Many everyday life situations require two or more individuals to execute actions together. Assessing brain activation during naturalistic tasks to uncover relevant processes underlying such real-life joint action situations has remained a methodological challenge. In the present study, we introduce a novel joint action paradigm that enables the assessment of brain activation during real-life joint action tasks using functional near-infrared spectroscopy (fNIRS. We monitored brain activation of participants who coordinated complex actions with a partner sitting opposite them. Participants performed table-setting tasks, either alone (solo action or in cooperation with a partner (joint action, or they observed the partner performing the task (action observation. Comparing joint action and solo action revealed stronger activation (higher [oxy-Hb]-concentration during joint action in a number of areas. Among these were areas in the inferior parietal lobule (IPL that additionally showed an overlap of activation during action observation and solo action. Areas with such a close link between action observation and action execution have been associated with action simulation processes. The magnitude of activation in these IPL areas also varied according to joint action type and its respective demand on action simulation. The results validate fNIRS as an imaging technique for exploring the functional correlates of interindividual action coordination in real-life settings and suggest that coordinating actions in real-life situations requires simulating the actions of the partner.

  11. Convergence of Networks

    DEFF Research Database (Denmark)

    Prasad, Ramjee; Ruggieri, Marina

    2008-01-01

    integration of system componennts and the convergence of services (e.g. communications and navigation) are only some of the elements that shape the perpsected mosaic. Authors delineate this vision, highlighting the presence of the space and stratospheric components and the related services as building block......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...

  12. 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.

  13. 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

  14. Convergent close-coupling calculations of electron-hydrogen scattering

    International Nuclear Information System (INIS)

    The convergence of the close-coupling formalism is studied by expanding the target states in an orthogonal L2 Laguerre basis. The theory is without approximation and convergence is established by simply increasing the basis size. The convergent elastic, 2s, and 2p differential cross sections, spin asymmetries, and angular correlation parameters for the 2p excitation at 35, 54.4, and 100 eV are calculated. Integrated and total cross sections as well as T-matrix elements for the first five partial waves are also given. 30 refs., 3 tabs., 9 figs

  15. Convergent Filter Bases

    OpenAIRE

    Coghetto Roland

    2015-01-01

    We are inspired by the work of Henri Cartan [16], Bourbaki [10] (TG. I Filtres) and Claude Wagschal [34]. We define the base of filter, image filter, convergent filter bases, limit filter and the filter base of tails (fr: filtre des sections).

  16. Convergence of Arnoldi method

    Energy Technology Data Exchange (ETDEWEB)

    Nevanlinna, O. [Helsinki Univ. of Technology, Espoo (Finland)

    1994-12-31

    This note summarizes some results on (a monitored version of) the Arnoldi method in Hilbert spaces. The interest in working in infinite dimensional spaces comes partly from the fact that only then can one have meaningful asymptotical statements (which hopefully give some light to the convergence of Arnoldi in large dimensional problems with iteration indices far less than the dimension).

  17. 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,…

  18. Converging Spherical Detonation Waves.

    Directory of Open Access Journals (Sweden)

    Arisudan Rai

    1998-04-01

    Full Text Available The problem of converging spherical detonation waves propagating through a gas with varyingdensity is discussed. By neglecting the effect of variation of Q on the similarity exponent, both analytical and numerical solutions for motion of the detonation front have been obtained and arepresented in graphical form.

  19. Converging Spherical Detonation Waves.

    OpenAIRE

    Arisudan Rai

    1998-01-01

    The problem of converging spherical detonation waves propagating through a gas with varyingdensity is discussed. By neglecting the effect of variation of Q on the similarity exponent, both analytical and numerical solutions for motion of the detonation front have been obtained and arepresented in graphical form.

  20. Matricial bridges for "Matrix algebras converge to the sphere"

    OpenAIRE

    Rieffel, Marc A.

    2015-01-01

    In the high-energy quantum-physics literature one finds statements such as "matrix algebras converge to the sphere". Earlier I provided a general setting for understanding such statements, in which the matrix algebras are viewed as quantum metric spaces, and convergence is with respect to a quantum Gromov-Hausdorff-type distance. In the present paper, as preparation of discussing similar statements for convergence of "vector bundles" over matrix algebras to vector bundles over spaces, we intr...

  1. Human capital and convergence:Ttheory, estimation and applications.

    OpenAIRE

    A. Di Liberto

    2004-01-01

    In growth theory, convergence analysis tries to answer three fundamental questions "Are poor countries catching up with richer ones How quickly And what are the determinants of this process" This thesis deals with issues that are relevant to all these questions. It begins by setting out the key theoretical contributions to the analysis of the role of human capital in growth and convergence. Secondly, attention is turned to the way that convergence is estimated from data. The econometric techn...

  2. On multigrid convergence of local algorithms for intrinsic volumes

    DEFF Research Database (Denmark)

    Svane, Anne Marie

    multigrid convergent on the class of convex polytopes. In fact, counter examples are plenty. Also on the class of r-regular sets, counter examples to multigrid convergence are constructed for the surface area and the integrated mean curvature. Finally, a multigrid convergent local algorithm in 2D for the...... Euler characteristic of convex particles with a lower bound on the interior angles is suggested....

  3. 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

  4. The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set.

    Science.gov (United States)

    Gao, Wei; Feng, Huajie; Xuan, Xiaopeng; Chen, Liuping

    2012-10-01

    An assessment study is presented about energy decomposition analysis (EDA) in combination with DFT including revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. There has been little knowledge about the performance of the EDA + DFT-D3 concerning STOs. In this assessment such an approach was applied to calculate noncovalent interaction energies and their corresponding components. Complexes in S22 set were used to evaluate the performance of EDA in conjunction with four representative types of GGA-functionals of DFT-D3 (BP86-D3, BLYP-D3, PBE-D3 and SSB-D3) with three STO basis sets ranging in complexity from DZP, TZ2P to QZ4P. The results showed that the approach of EDA + BLYP-D3/TZ2P has a better performance not only in terms of calculating noncovalent interaction energy quantitatively but also in analyzing corresponding energy components qualitatively. This approach (EDA + BLYP-D3/TZ2P) was thus applied further to two representative large-system complexes including porphine dimers and fullerene aggregates to gain a better insight into binding characteristics. PMID:22643965

  5. Framework for Multisensory Convergence

    Czech Academy of Sciences Publication Activity Database

    Kárný, Miroslav; Warwick, K.; Guy, Tatiana Valentine; Kracík, Jan

    Adelaide: Advanced Knowledge International, 2004 - ( And rýsek, J.; Kárný, M.; Kracík, J.), s. 63-74. (International Series on Advanced Intelligence .. 9). ISBN 0-9751004-5-9. [Workshop on Computer-Intensive Methods in Control and Data Processing 2004. Prague (CZ), 12.05.2004-14.05.2004] R&D Projects: GA ČR GA102/03/0049; GA ČR GP102/03/P010 Grant ostatní: ESF(FR) TED Institutional research plan: CEZ:AV0Z1075907 Keywords : sensor fusion * multisensory convergence Subject RIV: BB - Applied Statistics, Operational Research http://library.utia.cas.cz/separaty/historie/karny-framework for multisensory convergence.pdf

  6. The Convergent Learning Space

    DEFF Research Database (Denmark)

    Kjeldsen, Lars Peter; Kjærgaard, Hanne Wacher

    2014-01-01

    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...... networks are still more prominently expected by students. Against this backdrop, an action research project has worked with the definition and testing of the hypothesized constituents of the Convergent Learning Space and how it challenges our traditional conceptions of learning spaces. The article...... 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...

  7. REAL CONVERGENCE AND INTEGRATION

    Directory of Open Access Journals (Sweden)

    Aurel Iancu

    2007-12-01

    Full Text Available The study is based on the critical observations that competitive market forces alone are not able to assure convergence with the developed countries. These observations are grounded on the results of the computation of the marginal rate of return to capital (which contradict the neoclassical model hypotheses, as well as on the real process of polarisation of the economic activities, taking place worldwide and in accordance with the law of competition. Unlike those who trust the perfect competitive market virtues, the EU’s economic policy is realistic as it is based on the harmonisation of the market forces with an economic policy based on the principle of cohesion, which supports, by means of economic levers, the less developed regions and member countries. This paper deals with the evolution of the EU cohesion funds, as well as with the results of convergence.

  8. Real convergence and integration

    Directory of Open Access Journals (Sweden)

    Aurel IANCU

    2008-05-01

    Full Text Available The study is based on the critical observations that competitive market forces alone are not able to assure convergence with the developed countries. These observations are grounded on the results of the computation of the marginal rate of return to capital (which contradict the neoclassical model hypotheses, as well as on the real process of polarisation of the economic activities, taking place worldwide and in accordance with the law of competition. Unlike those who trust the perfect competitive market virtues, the EU’s economic policy is realistic as it is based on the harmonisation of the market forces with an economic policy based on the principle of cohesion, which supports, by means of economic levers, the less developed regions and member countries. This paper deals with the evolution of the EU cohesion funds, as well as with the results of convergence.

  9. Convergence analysis of household expenditures using the absolute β-convergence method

    Directory of Open Access Journals (Sweden)

    Anto Domazet

    2012-01-01

    Full Text Available Background: The paper examines the convergence of household expenditures, in terms of a possible usage of the standardized, rather than consumer-tailored marketing, mainly on a regional level. Objectives: The main goal of this research is to study the existence of consumption expenditure convergence in the EU-27 countries, in the period between 2000 and 2007. Methods/Approach: The analysis used the absolute β-convergence method, in order to investigate the existence of a negative correlation between the growth over time in the overall consumption expenditure in EU member- countries for each individual product and service category and the initial expenditure level. Results: According to the obtained results, in the period between 2000 and 2007, the EU-27 countries reached a high level of consumer expenditure convergence, which provides a basis for developing a regional concept of the standardized international marketing for these countries’ markets. Conclusions: The results provide an empirical contribution to claims on consumer convergence in the countries included into economic integrations. Also, the obtained results can be used to create a basis for defining and applying the regional marketing concept for companies focusing on the EU-27 countries’ market.

  10. Convergence Reflects Maturity

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Competition has been playing a dominant role among telecommunication equipment manufacturers. In 2006, however, merger overwhelmed competition. In the tide of converging, a large number of equipment manufacturers were involved in mergers. At the same time, telecommunication equipment manufacturers, the most innovative community in the world, drive 3G technology fast in line with its technical roadmap. In addition, Chinese equipment manufacturers cut a figure in world-class telecommunication markets, whic...

  11. 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.

  12. Text experiments of disk chopper with supermirror converging system

    International Nuclear Information System (INIS)

    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. Talent in nonnative phonetic convergence

    OpenAIRE

    Lewandowski, Natalie

    2012-01-01

    The presented study analyzes the influence of the factor "talent" on phonetic convergence in nonnative interactions. Phonetic convergence occurs when two speakers become more similar in their segemental and suprasegmental pronunciation. Summarizing the findings about the influence of talent on nonnative convergence leads to the assumption that convergence is the default tendency for natural communicative interaction, with talent probably influencing its core mechanisms, causing significant di...

  14. Δ^{m}-Ideal Convergence

    OpenAIRE

    Hafize Gok Gumus; Fatih Nuray

    2011-01-01

    Statistical convergence has several applications in different fields of Mathematics: Number theory, trigonometric series, summability theory, probability theory, measure theory, optimization and approximation theory. The notion of ideal convergence corresponds to a generalization of the statistical convergence. In this paper, we define the Δ^{m}(c_{I}) spaces by using generalized sequence spaces and ideal convergence. Furthermore we establish some topological results and give inclusion relati...

  15. Economic Convergence and Economic Policies

    OpenAIRE

    Sachs, Jeffrey D; Andrew M. Warner

    1995-01-01

    Many of the crucial debates in development economics are encapsulated in the question of economic convergence. Is there a tendency for the poorer countries to grow more rapidly than the richer countries, and thereby to converge in living standards? Some recent research on endogenous growth has emphasized increasing returns as a possible reason not to expect convergence. Other research has suggested that convergence may be achieved only after poor countries attain a threshold level of income o...

  16. Convergence of gut microbiomes in myrmecophagous mammals.

    Science.gov (United States)

    Delsuc, Frédéric; Metcalf, Jessica L; Wegener Parfrey, Laura; Song, Se Jin; González, Antonio; Knight, Rob

    2014-03-01

    Mammals have diversified into many dietary niches. Specialized myrmecophagous (ant- and termite-eating) placental mammals represent a textbook example of evolutionary convergence driven by extreme diet specialization. Armadillos, anteaters, aardvarks, pangolins and aardwolves thus provide a model system for understanding the potential role of gut microbiota in the convergent adaptation to myrmecophagy. Here, we expand upon previous mammalian gut microbiome studies by using high-throughput barcoded Illumina sequencing of the 16S rRNA gene to characterize the composition of gut microbiota in 15 species representing all placental myrmecophagous lineages and their close relatives from zoo- and field-collected samples. We confirm that both diet and phylogeny drive the evolution of mammalian gut microbiota, with cases of convergence in global composition, but also examples of phylogenetic inertia. Our results reveal specialized placental myrmecophages as a spectacular case of large-scale convergence in gut microbiome composition. Indeed, neighbour-net networks and beta-diversity plots based on UniFrac distances show significant clustering of myrmecophagous species (anteaters, aardvarks and aardwolves), even though they belong to phylogenetically distant lineages representing different orders. The aardwolf, which diverged from carnivorous hyenas only in the last 10 million years, experienced a convergent shift in the composition of its gut microbiome to become more similar to other myrmecophages. These results confirm diet adaptation to be a major driving factor of convergence in gut microbiome composition over evolutionary timescales. This study sets the scene for future metagenomic studies aiming at evaluating potential convergence in functional gene content in the microbiomes of specialized mammalian myrmecophages. PMID:24118574

  17. Regional Convergence in Knowledge-based Economy

    Directory of Open Access Journals (Sweden)

    Maryam Fattahi

    2011-01-01

    Full Text Available Nowadays, the world economies are rapidly moving towards being more Knowledge-based Economy (KBE and supporting the force of knowledge as a vital component of economic growth. This recent acceleration in the transition to Knowledge-based Economy in the world, has affected regional economic performance. In this paper, we surveyed the regional convergence in Knowledge-based Economy for selected Asia and pacific countries. We used a growth model in Barro and Sala-i-Martin framework (1995 for the period of 1995-2009. It includes a panel data set consisting of the annual growth rate of GDP per capita for selected Asia and pacific countries and a group of indicators that define the situation of Knowledge-based Economy in countries. The empirical results indicate that the absolute and the conditional convergence are not rejected for selected countries. The investigation on robustness of the model results confirms the existence of regional convergence for studied countries.

  18. Knowledge Convergence and Collaborative Learning

    Science.gov (United States)

    Jeong, Heisawn; Chi, Michelene T. H.

    2007-01-01

    This paper operationalized the notion of knowledge convergence and assessed quantitatively how much knowledge convergence occurred during collaborative learning. Knowledge convergence was defined as an increase in common knowledge where common knowledge referred to the knowledge that all collaborating partners had. Twenty pairs of college students…

  19. 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...

  20. 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...

  1. Bundling, Differentiation, Alliances and Mergers: Convergence Strategies in U.S. Communication Markets

    OpenAIRE

    Bauer, Johannes M.

    2005-01-01

    Convergence is a multi-facetted phenomenon affecting the technological basis of information and communication industries, the boundaries of existing and new markets, and the organization of service providers. Convergence in substitutes will tend to increase the intensity of competition but convergence in complements may have the opposite effect. Given the economics of advanced communication industries, convergence necessitates strategies to overcome the risk of commodification at the level of...

  2. Speech Recognition Oriented Vowel Classification Using Temporal Radial Basis Functions

    CERN Document Server

    Guezouri, Mustapha; Benyettou, Abdelkader

    2009-01-01

    The recent resurgence of interest in spatio-temporal neural network as speech recognition tool motivates the present investigation. In this paper an approach was developed based on temporal radial basis function "TRBF" looking to many advantages: few parameters, speed convergence and time invariance. This application aims to identify vowels taken from natural speech samples from the Timit corpus of American speech. We report a recognition accuracy of 98.06 percent in training and 90.13 in test on a subset of 6 vowel phonemes, with the possibility to expend the vowel sets in future.

  3. Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

    Science.gov (United States)

    Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

    1991-01-01

    Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

  4. The Convergent Learning Space:

    DEFF Research Database (Denmark)

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

    2013-01-01

    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...... space as it exists in undergraduate classrooms in Denmark....

  5. Basis Entropy

    OpenAIRE

    Chen, Xing

    2016-01-01

    Projective measurement can increase the entropy of a state $\\rho$, the increased entropy is not only up to the basis of projective measurement, but also has something to do with the properties of the state itself. In this paper we define this increased entropy as basis entropy. And then we discuss the usefulness of this new concept by showing its application in explaining the success probability of Grover's algorithm and the existence of quantum discord. And as shown in the paper, this new co...

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

    International Nuclear Information System (INIS)

    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)

  7. I and I* convergent function sequences

    OpenAIRE

    Gezer, F.; Karakuş, S.

    2005-01-01

    In this paper, we introduce the concepts of I-pointwise convergence, I-uniform convergence,I*-pointwise convergence and I*-uniform convergence of function sequences and then we examine the relation between them.

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

    International Nuclear Information System (INIS)

    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 L2 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

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

    International Nuclear Information System (INIS)

    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.

  10. 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.

  11. Spectral Convergence Rate of Graph Laplacian

    OpenAIRE

    Wang, Xu

    2015-01-01

    Laplacian Eigenvectors of the graph constructed from a data set are used in many spectral manifold learning algorithms such as diffusion maps and spectral clustering. Given a graph constructed from a random sample of a $d$-dimensional compact submanifold $M$ in $\\mathbb{R}^D$, we establish the spectral convergence rate of the graph Laplacian. It implies the consistency of the spectral clustering algorithm via a standard perturbation argument. A simple numerical study indicates the necessity o...

  12. Study of primary convergence insufficiency

    OpenAIRE

    Deshpande Shreerang; Ghosh R

    1991-01-01

    The present study was done to find out the incidence of primary insufficiency of involuntary convergence and evaluate the relative efficacy of synoptophore treatment against home exercise in its management. During the period of study, 2162 cases in the age group 15 to 35 years were studied for convergence in detail. It was found out that the incidence of primary convergence insufficiency is quite high (7.7% of total orthoptic clinic attendance). It commonly affects those who are consta...

  13. Regional Convergence in Latin America

    OpenAIRE

    Bennett Sutton; Genevieve Lindow; Maria Isabel Serra; Gustavo Ramirez; Maria Fernanda Pazmino

    2006-01-01

    This paper presents empirical evidence on convergence of per capita output for regions within six large middle-income Latin American countries: Argentina, Brazil, Chile, Colombia, Mexico, and Peru. It explores the role played by several exogenous sectoral shocks and differences in steady states within each country. It finds that poor and rich regions within each country converged at very low rates over the past three decades. It also finds evidence of regional "convergence clubs" within Brazi...

  14. Cosmic Reionization On Computers: Numerical and Physical Convergence

    CERN Document Server

    Gnedin, Nickolay Y

    2016-01-01

    In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers (CROC) project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce a weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ~20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, like stellar m...

  15. Basis Tensor Gauge Theory

    CERN Document Server

    Chung, Daniel J H

    2016-01-01

    We reformulate gauge theories in analogy with the vierbein formalism of general relativity. More specifically, we reformulate gauge theories such that their gauge dynamical degrees of freedom are local fields that transform linearly under the dual representation of the charged matter field. These local fields, which naively have the interpretation of non-local operators similar to Wilson lines, satisfy constraint equations. A set of basis tensor fields are used to solve these constraint equations, and their field theory is constructed. A new local symmetry in terms of the basis tensor fields is used to make this field theory local and maintain a Hamiltonian that is bounded from below. The field theory of the basis tensor fields is what we call the basis tensor gauge theory.

  16. Some Observations on Grid Convergence

    Science.gov (United States)

    Salas, manuel D.

    2006-01-01

    It is claimed that current practices in grid convergence studies, particularly in the field of external aerodynamics, are flawed. The necessary conditions to properly establish grid convergence are presented. A theoretical model and a numerical example are used to demonstrate these ideas.

  17. {\\Delta}- convergence on time scale

    OpenAIRE

    Seyyidoglu, M. Seyyit; Tan, N. Özkan

    2011-01-01

    In the present paper we will give some new notions, such as {\\Delta}-convergence and {\\Delta}-Cauchy, by using the {\\Delta}-density and investigate their relations. It is important to say that, the results presented in this work generalize some of the results mentioned in the theory of statistical convergence.

  18. Acoustics of a flanged cylindrical pipe using singular basis functions

    Science.gov (United States)

    Amir; Matzner; Shtrikman

    2000-02-01

    The problem of acoustic radiation from a cylindrical pipe with an infinite flange has been discussed in a number of papers. The most common approach is to decompose the field inside the pipe over a basis of Bessel functions. A very large number of basis functions is usually required, with a large degree of ripple appearing as an artifact in the solution. In this paper it is shown that a close analysis of the velocity field near the corner yields a new family of functions, which are called "edge functions." Using this set of functions as test functions and applying the moment method on the boundary between the waveguide and free space, a solution is obtained with greatly improved convergence properties and no ripple. PMID:10687680

  19. Notes on Some Convergences in Riesz Space

    Institute of Scientific and Technical Information of China (English)

    CHEN Zhi-jie; AI Fu-ju

    2007-01-01

    An equivalent description of u-uniform convergence is presented first. Then the relations among the order convergence,u-uniform convergence and norm convergence of sequences are discussed in Riesz spaces. An equivalence of the three convergences is brought forward; namely, {fn} is a u-uniform Cauchy sequence. Finally the relations among the three convergences of sequences am also extended to the relations among the convergences of nets in Riesz spaces.

  20. Real convergence in the European Union

    OpenAIRE

    Veiga, Francisco José

    2000-01-01

    This essay deals with real convergence in the European Union (EU). Real convergence is here defined as convergence of GDP per capita in Purchasing Power Standard. I examine whether there is empirical evidence of real convergence among EU countries or regions and if the current effort towards nominal convergence has slowed real convergence. The main findings are that there has been some real convergence at the country level, mainly before the mid- 1970s, but not much evidence of...

  1. Convergent evolution as natural experiment: the tape of life reconsidered.

    Science.gov (United States)

    Powell, Russell; Mariscal, Carlos

    2015-12-01

    Stephen Jay Gould argued that replaying the 'tape of life' would result in radically different evolutionary outcomes. Recently, biologists and philosophers of science have paid increasing attention to the theoretical importance of convergent evolution-the independent origination of similar biological forms and functions-which many interpret as evidence against Gould's thesis. In this paper, we examine the evidentiary relevance of convergent evolution for the radical contingency debate. We show that under the right conditions, episodes of convergent evolution can constitute valid natural experiments that support inferences regarding the deep counterfactual stability of macroevolutionary outcomes. However, we argue that proponents of convergence have problematically lumped causally heterogeneous phenomena into a single evidentiary basket, in effect treating all convergent events as if they are of equivalent theoretical import. As a result, the 'critique from convergent evolution' fails to engage with key claims of the radical contingency thesis. To remedy this, we develop ways to break down the heterogeneous set of convergent events based on the nature of the generalizations they support. Adopting this more nuanced approach to convergent evolution allows us to differentiate iterated evolutionary outcomes that are probably common among alternative evolutionary histories and subject to law-like generalizations, from those that do little to undermine and may even support, the Gouldian view of life. PMID:26640647

  2. Europe of energy: convergencies - complexity

    International Nuclear Information System (INIS)

    This issue of 'Economies et Societes' journal comprises 16 articles dealing with the evolution of European energy markets: the security of European petroleum supplies (P.R. Bauquis); the security of European natural gas supplies (J.M. Dauger); an empirical analysis of the power prices convergence in the European union (J.A. Vega-Cervera, A. Jurado-Malaga); the integration of European power markets, from the juxtaposition of national market to the establishment of a regional market (D. Finon); the fusions-acquisitions in the energy sector and the globalization impact (C.A. Michalet); the reorganization of power economics and the share of right (M.A. Frison-Roche); the European industry facing the new economy (J.M. Chevalier); the confidence stake of the traditional power operators (Y. Benamour, A. Bonanni); status and prospects of gas prices in continental Europe (G. Bellec); the gas and power transport challenges and the access charges fixing (L. David, J. Percebois); the strategic challenges of underground storage in the new European gas context (B. Esnault); stranded costs and deregulation of power networks: some questions raised by the US experience (J. Bezzina); natural gas in Europe and the emergence of spot markets and trading hubs (G. Heyvaert); the competitiveness of the power exchange market of the Netherlands (F. Boisseleau); setting up and de-regulated trades in European markets (H. Geman); the Californian power market (P.L. Joskow). (J.S.)

  3. 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.

  4. 集对分析径向基函数神经网络预测模型%Prediction Model of Radial Basis Function Neural Network Based on Set Pair Analysis

    Institute of Scientific and Technical Information of China (English)

    陈晶; 王文圣; 李跃清

    2011-01-01

    将集对分析与径向基函数神经网络结合,提出了集对分析径向基函数神经网络预测模型.模型思路是将研究对象t-1时和t时的影响因子集构造为集对并计算联系度,由联系度的同一度、差异度、对立度及研究对象t-1时的值为输入,研究对象t时的值为输出,构建径向基函数神经网络.以年径流预测为例研究表明,模型结构清晰、步骤明确、预测精度较高,为集对分析应用于水文预测提供了新思路.%The proposed SPA-RBFNN prediction model is a combination of set pair analysis (SPA) and radial basis function neural network (RBFNN). The idea of SPA-RBFNN, firstly sets the impact factors of research object in both t-1 and t period of time as a pair, and calculates the connection degree of the pair, then uses its calculated homology degree, difference degree and antinomy degree, along with the situation of research object in t-1 period of time as model input, the situation of research object in t period of time as model output, finally finishes the model establishment. The case study of annual runoff prediction shows that SPARBFNN prediction model is characterized by explicit structure, easy realization and good prediction ability. The model construction idea provides a new thinking for the application of SPA in solving the hydrological prediction problems.

  5. 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.

  6. A Convergent Online Single Time Scale Actor Critic Algorithm

    OpenAIRE

    Di Castro, D.; Meir, R.

    2009-01-01

    Actor-Critic based approaches were among the first to address reinforcement learning in a general setting. Recently, these algorithms have gained renewed interest due to their generality, good convergence properties, and possible biological relevance. In this paper, we introduce an online temporal difference based actor-critic algorithm which is proved to converge to a neighborhood of a local maximum of the average reward. Linear function approximation is used by the critic in order estimate ...

  7. 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.

  8. Security industry convergence – bridging the knowledge divide

    OpenAIRE

    Weaver, Benjamin

    2007-01-01

    Convergence in the electronic security industry entails the meeting of two very different business cultures, which is currently manifesting itself in the form a knowledge gap. In view of this, the crucial strategic resources needed to succeed in the converged electronic security market of tomorrow will be a combination of competences, ca- pabilities and skills sets – or knowledge, in short – drawn from both the security and IT industries. This knowl- edge can be divided into three main catego...

  9. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes.

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

    The simulation of X-ray emission spectra of transition metal complexes with time-dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the relevant core orbital, and these calculations can be performed using the frozen orbital approximation or with the relaxation of the orbitals of the intermediate core-ionised state included. Both standard exchange-correlation functionals and functionals specifically designed for X-ray emission spectroscopy are studied, and it is shown that the computed spectral band profiles are sensitive to the exchange-correlation functional used. The computed intensities of the spectral bands can be rationalised by considering the metal p orbital character of the valence molecular orbitals. To compute X-ray emission spectra with the correct energy scale allowing a direct comparison with experiment requires the relaxation of the core-ionised state to be included and the use of specifically designed functionals with increased amounts of Hartree-Fock exchange in conjunction with high quality basis sets. A range-corrected functional with increased Hartree-Fock exchange in the short range provides transition energies close to experiment and spectral band profiles that have a similar accuracy to those from standard functionals. PMID:27004859

  10. Spectroscopic investigations on NO+(X1∑+, a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions

    Institute of Scientific and Technical Information of China (English)

    Zhang Jin-Ping; Cheng Xin-Lu; Zhang Hong; Yang Xiang-Dong

    2011-01-01

    Three low-lying electronic states (X1∑+, a3∑+, and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(X1∑+, a3∑+, A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeXe, αe, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schr(o)dinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(X1∑+, a3∑+, A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0)for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.

  11. Complete Convergence of Exchangeable Sequences

    Directory of Open Access Journals (Sweden)

    George Stoica

    2011-01-01

    Full Text Available We prove that exchangeable sequences converge completely in the Baum-Katz sense under the same conditions as i.i.d. sequences do. Problem statement: The research was needed as the rate of convergence in the law of large numbers for exchangeable sequences was previously obtained under restricted hypotheses. Approach: We applied powerful techniques involving inequalities for independent sequences of random variables. Results: We obtained the maximal rate of convergence and provided an example to show that our findings are sharp. Conclusion/Recommendations: The technique used in the paper may be adapted in the similar study for identically distributed sequences.

  12. Convergence insufficiency and vision therapy.

    Science.gov (United States)

    McGregor, Mary Lou

    2014-06-01

    There is no standard meaning of the term "vision therapy", and for this reason it is often a controversial topic between some members of the ophthalmic and optometric community. Most pediatric ophthalmologists avoid using the term because it is nonspecific. Convergence Insufficiency (CI) is a binocular visual problem that causes problems and symptoms with near fixation. There is consensus among eye care professionals that convergence therapy is effective in treating CI. Convergence therapy is not effective in treating learning disabilities, but can sometimes relieve symptoms that might be a barrier to reading. PMID:24852157

  13. Study of primary convergence insufficiency

    Directory of Open Access Journals (Sweden)

    Deshpande Shreerang

    1991-01-01

    Full Text Available The present study was done to find out the incidence of primary insufficiency of involuntary convergence and evaluate the relative efficacy of synoptophore treatment against home exercise in its management. During the period of study, 2162 cases in the age group 15 to 35 years were studied for convergence in detail. It was found out that the incidence of primary convergence insufficiency is quite high (7.7% of total orthoptic clinic attendance. It commonly affects those who are constantly engaged in near work. Response to synoptophore exercises and home exercises is comparably equal. Recurrence of the ailment after stopping the exercises is not uncommon.

  14. The Convergence in Spatial Tasks

    Directory of Open Access Journals (Sweden)

    Vladimir P. Kulagin

    2013-01-01

    Full Text Available The article reveals the problem of convergence of direct and inverse problems in Earth Sciences, describes the features and application of these problems, discloses analytical features of direct and inverse problems. The convergence criteria and conditions for convergence were presented. This work is supported by the Grant of the Government of the Russian Federation for support of scientific research, implemented under the supervision of leading scientists in Russian institutions of higher education in the field "Space Research and Technologies" in 2011–2013.

  15. 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.

  16. Vector-Valued almost Convergence and Classical Properties in Normed Spaces

    Indian Academy of Sciences (India)

    A Aizpuru; R Armario; F J Garcia-Pacheco; F J Perez-Fernandez

    2014-02-01

    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, reflexivity, Schur property, Grothendieck property, and the property of containing a copy of 0 are characterized in terms of the almost convergence.

  17. Weak Convergence of Probability Measures Revisited

    OpenAIRE

    Salinetti, G.; Wets, R. J.-B.

    1987-01-01

    The hypo-convergence of upper semicontinuous functions provides a natural framework for the study of the convergence of probability measures. This approach also yields some further characterizations of weak convergence and tightness.

  18. Innovations in Education and Entertainment Settings: A Quest for Convergence

    Science.gov (United States)

    Fanning, Elizabeth; Bunch, John; Brighton, Catherine

    2011-01-01

    The purpose of this study was to compare the production processes and approaches for user engagement of virtual environments created for learning or commercial and entertainment purposes, specifically through online games and 3-D online spaces. This study used a qualitative, multiple case study approach based on interviews with developers of…

  19. Power convergence of Abel averages

    OpenAIRE

    Kozitsky, Yuri; Shoikhet, David; Zemanek, Jaroslav

    2012-01-01

    Necessary and sufficient conditions are presented for the Abel averages of discrete and strongly continuous semigroups, $T^k$ and $T_t$, to be power convergent in the operator norm in a complex Banach space. These results cover also the case where $T$ is unbounded and the corresponding Abel average is defined by means of the resolvent of $T$. They complement the classical results by Michael Lin establishing sufficient conditions for the corresponding convergence for a bounded $T$.

  20. Do Regional Price Levels Converge?

    OpenAIRE

    Christian Dreger; Reinhold Kosfeld

    2010-01-01

    We investigate price level convergence on the base of regional data for 439 German districts. Prices refer to the overall consumer price index as well as to the index without housing prices. To increase the efficiency of the testing framework, the analysis is based on panel unit root tests. First and second generation tests are applied. They indicate a lack of regional price convergence, as the null hypothesis of a unit root is usually not rejected. The second generation tests reveal that the...

  1. Digital convergence and its consequences:

    OpenAIRE

    Mueller, Milton

    1999-01-01

    The concept of convergence has been bandied about for at least 25 years. Initially, concepts of convergence conflated technological integration of print, telecommunications and broadcasting systems with firm-level integration of publishers, telephone companies, cable TV operators, and broadcasters. It hiel de Sola Pool's (1983) concept of a single integrated common carrier that met all media needs exemplified the prevailing vision. This paper conducts a broad historical survey of the market s...

  2. Positive dependence and weak convergence

    OpenAIRE

    A. Colangelo; Müller, A.; Scarsini, M.

    2006-01-01

    A more general definition of MTP2 (multivariate total positivity of order 2) probability measure is given, without assuming the existence of a density. Under this definition the class of MTP2 measures is proved to be closed under weak convergence. Characterizations of the MTP2 property are proved under this more general definition. Then a precise definition of conditionally increasing measure is provided, and closure under weak convergence of the class of conditionally...

  3. Ocular convergence deficits in schizophrenia

    OpenAIRE

    MarkSBolding; KristineB.Hopkins; AdrienneC.Lahti

    2012-01-01

    Individuals with schizophrenia have been reported to exhibit a higher prevalence of convergence insufficiency (CI) than the “normal” adult population. The purpose of this study was to determine if individuals with schizophrenia exhibit clinical signs of CI and to determine if the Convergence Insufficiency Symptom Survey (CISS) is an effective instrument for identifying CI in this population. Twenty participants with schizophrenia (SZ) and 20 healthy controls (HC) completed the study. The p...

  4. Ocular Convergence Deficits in Schizophrenia

    OpenAIRE

    Bolding, Mark S; Lahti, Adrienne C.; Gawne, Timothy J.; Hopkins, Kristine B.; Gurler, Demet; Gamlin, Paul D.

    2012-01-01

    Individuals with schizophrenia (SZ) have been reported to exhibit a higher prevalence of convergence insufficiency (CI) than the “normal” adult population. The purpose of this study was to determine if individuals with SZ exhibit clinical signs of CI and to determine if the Convergence Insufficiency Symptom Survey (CISS) is an effective instrument for identifying CI in this population. Twenty participants with SZ and 20 healthy controls (HC) completed the study. The prevalence of CI (15%) in ...

  5. The Convergence Processes in Europe and Latvia

    OpenAIRE

    Aleksejs Melihovs; Igors Kasjanovs

    2011-01-01

    This paper, attempting to tackle separately real and structural convergence, is an in-depth study of the convergence processes in Latvia and Europe. Latvia's structural convergence towards both the EU and other neighbouring (Baltic) countries is estimated using the Krugman index. Real convergence processes in the EU, distinguishing between ? convergence and beta convergence, are likewise studied. In addition, cluster analysis with grouping European countries by their structural features is co...

  6. Convergence rates in precise asymptotics for a kind of complete moment convergence

    OpenAIRE

    Kong, Lingtao; Dai, Hongshuai

    2015-01-01

    In Liu and Lin (Statist. Probab. Letters, 2006), they introduced a kind of complete moment convergence which includes complete convergence as a special case. Inspired by the study of complete convergence, in this paper, we study the convergence rates of the precise asymptotics for this kind of complete moment convergence and get the corresponding convergence rates.

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

    International Nuclear Information System (INIS)

    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

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

    Energy Technology Data Exchange (ETDEWEB)

    Heintz, H.; Spragins, R.

    2000-07-01

    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

  9. 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.

  10. Dynamic programming using radial basis functions

    OpenAIRE

    Junge, Oliver; Schreiber, Alex

    2014-01-01

    We propose a discretization of the optimality principle in dynamic programming based on radial basis functions and Shepard's moving least squares approximation method. We prove convergence of the approximate optimal value function to the true one and present several numerical experiments.

  11. Numerical Optimization of converging diverging miniature cavitating nozzles

    Science.gov (United States)

    Chavan, Kanchan; Bhingole, B.; Raut, J.; Pandit, A. B.

    2015-12-01

    The work focuses on the numerical optimization of converging diverging cavitating nozzles through nozzle dimensions and wall shape. The objective is to develop design rules for the geometry of cavitating nozzles for desired end-use. Two main aspects of nozzle design which affects the cavitation have been studied i.e. end dimensions of the geometry (i.e. angle and/or curvature of the inlet, outlet and the throat and the lengths of the converging and diverging sections) and wall curvatures(concave or convex). Angle of convergence at the inlet was found to control the cavity growth whereas angle of divergence of the exit controls the collapse of cavity. CFD simulations were carried out for the straight line converging and diverging sections by varying converging and diverging angles to study its effect on the collapse pressure generated by the cavity. Optimized geometry configurations were obtained on the basis of maximum Cavitational Efficacy Ratio (CER)i.e. cavity collapse pressure generated for a given permanent pressure drop across the system. With increasing capabilities in machining and fabrication, it is possible to exploit the effect of wall curvature to create nozzles with further increase in the CER. Effect of wall curvature has been studied for the straight, concave and convex shapes. Curvature has been varied and effect of concave and convex wall curvatures vis-à-vis straight walls studied for fixed converging and diverging angles.It is concluded that concave converging-diverging nozzles with converging angle of 20° and diverging angle of 5° with the radius of curvature 0.03 m and 0.1530 m respectively gives maximum CER. Preliminary experiments using optimized geometry are indicating similar trends and are currently being carried out. Refinements of the CFD technique using two phase flow simulations are planned.

  12. Minimax Optimal Rates of Convergence for Multicategory Classifications

    Institute of Scientific and Technical Information of China (English)

    Di Rong CHEN; Xu YOU

    2007-01-01

    In the problem of classification (or pattern recognition),given a set of n samples,weattempt to construct a classifier gn with a small misclassification error.It is important to study the convergence rates of the misclassification error as n tends to infinity.It is known that such a rate can'texist for the set of all distributions.In this paper we obtain the optimal convergence rates for a classof distributions D(λ,ω) in multicategory classification and nonstandard binary classification.

  13. Industrial Evolution Through Complementary Convergence

    DEFF Research Database (Denmark)

    Frøslev Christensen, Jens

    2011-01-01

    evidence from the IT security sector, two trajectories of complementary convergence are identified, “lower-order integration”, the integration of different product markets in a sectoral context, and “higher-end integration”, the integration of product markets into the offerings of established industries......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 and the...... derailing of this cycle into a process of complementary convergence. The article challenges the standard industry conception and proposes a distinction between the emergent industrial sector, the emergent product market (or niche) and the industry as a more well-established entity. Based on empirical...

  14. Order Handling in Convergent Environments

    CERN Document Server

    Vrtanoski, Jordan

    2012-01-01

    The rapid development of IT&T technology had big impact on the traditional telecommunications market, transforming it from monopolistic market to highly competitive high-tech market where new services are required to be created frequently. This paper aims to describe a design approach that puts order management process (as part of enterprise application integration) in function of rapid service creation. In the text we will present a framework for collaborative order handling supporting convergent services. The design splits the order handling processes in convergent environments in three business process groups: order capture, order management and order fulfillment. The paper establishes abstract framework for order handling and provides design guidelines for transaction handling implementation based on the checkpoint and inverse command strategy. The proposed design approach is based in a convergent telecommunication environment. Same principles are applicable in solving problems of collaboration in fun...

  15. 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.

  16. Byzantine Convergence in Robots Networks: The Price of Asynchrony

    CERN Document Server

    Bouzid, Zohir; Tixeuil, Sébastien

    2009-01-01

    We study the convergence problem in fully asynchronous, uni-dimensional robot networks that are prone to Byzantine (i.e. malicious) failures. In these settings, oblivious anonymous robots with arbitrary initial positions are required to eventually converge to an a apriori unknown position despite a subset of them exhibiting Byzantine behavior. Our contribution is twofold. We propose a deterministic algorithm that solves the problem in the most generic settings: fully asynchronous robots that operate in the non-atomic CORDA model. Our algorithm provides convergence in 5f+1-sized networks where f is the upper bound on the number of Byzantine robots. Additionally, we prove that 5f+1 is a lower bound whenever robot scheduling is fully asynchronous. This constrasts with previous results in partially synchronous robots networks, where 3f+1 robots are necessary and sufficient.

  17. 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...

  18. 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...... methodologies. Firstly, we test for the presence of full convergence in the dataset by means of the panel stationary test developed by Hadri (2000). Next, we conduct a robustness check for the full convergence hypothesis by considering the potential existence of structural breaks in the dataset through the test...

  19. Cosmic Reionization on Computers: Numerical and Physical Convergence

    Science.gov (United States)

    Gnedin, Nickolay Y.

    2016-04-01

    In this paper I show that simulations of reionization performed under the Cosmic Reionization On Computers project do converge in space and mass, albeit rather slowly. A fully converged solution (for a given star formation and feedback model) can be determined at a level of precision of about 20%, but such a solution is useless in practice, since achieving it in production-grade simulations would require a large set of runs at various mass and spatial resolutions, and computational resources for such an undertaking are not yet readily available. In order to make progress in the interim, I introduce a weak convergence correction factor in the star formation recipe, which allows one to approximate the fully converged solution with finite-resolution simulations. The accuracy of weakly converged simulations approaches a comparable, ~20% level of precision for star formation histories of individual galactic halos and other galactic properties that are directly related to star formation rates, such as stellar masses and metallicities. Yet other properties of model galaxies, for example, their H I masses, are recovered in the weakly converged runs only within a factor of 2.

  20. Statistical Convergence and Ideal Convergence of Sequences of Functions in 2-Normed Spaces

    OpenAIRE

    Saeed Sarabadan; Sorayya Talebi

    2011-01-01

    We present various kinds of statistical convergence and ℐ-convergence for sequences of functions with values in 2-normed spaces and obtain a criterion for ℐ-convergence of sequences of functions in 2-normed spaces. We also define the notion of ℐ-equistatistically convergence and study ℐ-equi-statistically convergence of sequences of functions.

  1. 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 a

  2. 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.

  3. At the Eve of Convergence?

    DEFF Research Database (Denmark)

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

    . 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...

  4. Privatization, convergence, and institutional autonomy

    NARCIS (Netherlands)

    Rooijen, van M.

    2011-01-01

    Some of the trends incoming for 2011 – greater institutional autonomy, public/private convergence, entrepreneurial management, civic engagement – suggest innovation for hard times, with socio-economic and political rationales increasingly driving borderless developments. Others – open learning and h

  5. Convergence of the Allen-Cahn Equation to multi-phase mean-curvature flow

    OpenAIRE

    Laux, Tim; Simon, Thilo

    2016-01-01

    We present a convergence result for solutions of the vector-valued Allen-Cahn Equation. In the spirit of the work of Luckhaus and Sturzenhecker we establish convergence towards a distributional formulation of multi-phase mean-curvature flow using sets of finite perimeter. Like their result, ours relies on the assumption that the time-integrated energies of the approximations converge to those of the limit.

  6. On an unconditionally convergent stabilized finite element approximation of resistive magnetohydrodynamics

    OpenAIRE

    Badia, Santiago; Codina, Ramon; Planas, Ramon

    2013-01-01

    In this work, we propose a new stabilized finite element formulation for the approximation of the resistive magnetohydrodynamics equations. The novelty of this formulation with respect to existing ones is the fact that it always converges to the physical solution, even for singular ones. We have performed a detailed stability and convergence analysis of the formulation in a simplified setting. From the convergence analysis, we infer that a particular type of meshes with a macro-el...

  7. Analysis of an unconditionally convergent stabilized finite element formulation for incompressible magnetohydrodynamics

    OpenAIRE

    Badia, Santiago; Codina, Ramon; Planas Badenas, Ramon

    2012-01-01

    In this work, we analyze a recently proposed stabilized finite element formulation for the approximation of the resistive magnetohydrodynamics equations. The novelty of this formulation with respect to existing ones is the fact that it always converges to the physical solution, even when it is singular. We have performed a detailed stability and convergence analysis of the formulation in a simplified setting. From the convergence analysis, we infer that a particular type of meshes with a macr...

  8. A BUSINESS MODEL ANALYSIS FOR THE SUPPLY CHAIN CONVERGENT OF SERVICES

    OpenAIRE

    MYUNG-HWAN RIM; HYUN-SOO HAN; YEONG-WHA SAWNG

    2009-01-01

    In this paper, we explore the merging of supply chains between media and telecommunications as an example of business application of industry convergence. The goal of this study is to provide managerial insight into the various facets of convergence of supply chains so that companies can effectively exploit business opportunities presented by the accelerating process of digital convergence and related technological innovations. In this study, the focus is set on business models, rather than b...

  9. Explicitly correlated atomic orbital basis second order Møller-Plesset theory

    Science.gov (United States)

    Hollman, David S.; Wilke, Jeremiah J.; Schaefer, Henry F.

    2013-02-01

    The scope of problems treatable by ab initio wavefunction methods has expanded greatly through the application of local approximations. In particular, atomic orbital (AO) based wavefunction methods have emerged as powerful techniques for exploiting sparsity and have been applied to biomolecules as large as 1707 atoms [S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. 136, 144107 (2012)], 10.1063/1.3693908. Correlated wavefunction methods, however, converge notoriously slowly to the basis set limit and, excepting the use of large basis sets, will suffer from a severe basis set incompleteness error (BSIE). The use of larger basis sets is prohibitively expensive for AO basis methods since, for example, second-order Møller-Plesset perturbation theory (MP2) scales linearly with the number of atoms, but still scales as O(N^5) in the number of functions per atom. Explicitly correlated F12 methods have been shown to drastically reduce BSIE for even modestly sized basis sets. In this work, we therefore explore an atomic orbital based formulation of explicitly correlated MP2-F12 theory. We present working equations for the new method, which produce results identical to the widely used molecular orbital (MO) version of MP2-F12 without resorting to a delocalized MO basis. We conclude with a discussion of several possible approaches to a priori screening of contraction terms in our method and the prospects for a linear scaling implementation of AO-MP2-F12. The discussion includes concrete examples involving noble gas dimers and linear alkane chains.

  10. Convergent message passing algorithms - a unifying view

    CERN Document Server

    Meltzer, Talya; Weiss, Yair

    2012-01-01

    Message-passing algorithms have emerged as powerful techniques for approximate inference in graphical models. When these algorithms converge, they can be shown to find local (or sometimes even global) optima of variational formulations to the inference problem. But many of the most popular algorithms are not guaranteed to converge. This has lead to recent interest in convergent message-passing algorithms. In this paper, we present a unified view of convergent message-passing algorithms. We present a simple derivation of an abstract algorithm, tree-consistency bound optimization (TCBO) that is provably convergent in both its sum and max product forms. We then show that many of the existing convergent algorithms are instances of our TCBO algorithm, and obtain novel convergent algorithms "for free" by exchanging maximizations and summations in existing algorithms. In particular, we show that Wainwright's non-convergent sum-product algorithm for tree based variational bounds, is actually convergent with the right...

  11. On space of open quotient maps of a convergent sequence

    Directory of Open Access Journals (Sweden)

    Koporkh K.M.

    2012-06-01

    Full Text Available We consider the space of the classes of equivalences of continuous open maps defined on a convergent sequence induced by the Hausdorff metric. We show that $ Psi (S $ is a perfect zero-dimensional noncompactmetric space which can be decomposed into the union of twosets, one of which is dense and the other is homeomorphic to the set of irrational numbers.

  12. Convergence

    DEFF Research Database (Denmark)

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

    2002-01-01

    , 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...... with the emergence of remote service provision, such as supervision and control of decentralized heating facilities and wind based electrical power production. The reliability issue is addressed from a structural viewpoint, where the concept of Structural QoS (SQoS) is defined to support reliability modelling...

  13. Convergences

    International Nuclear Information System (INIS)

    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

  14. Subseries convergence in abstract duality pairs

    Directory of Open Access Journals (Sweden)

    Min-Hyung Cho

    2014-12-01

    Full Text Available Let E, F be sets, G an Abelian topological group and b : ExF - G. Then (E, F, G is called an abstract triple. Let w(F, E be the weakest toplogy on F such that the maps {b(x, ·: x G E} from F into G are continuous. A subset B C F is w(F,E sequentially conditionally compact if every sequence {yk} C B has a subsequence {y nk } such that limj; b(x, y nk exists for every x G E. It is shown that if a formal series in E is subseries convergent in the sense that for every subsequence {x nj} there is an element x G E such that Xj=! b(x nj ,y = b(x,y for every y G F ,then the series Xj=! b(x nj ,y converge uniformly for y belonging to w(F, E sequentially conditionally compact subsets ofF. This result is used to establish Orlicz-Pettis Theorems in locall convex and function spaces. Applications are also given to Uniform Boundedness Principles and continuity results for bilinear mappings.

  15. Convergence theorems for fixed points of demicontinuous pseudocontractive mappings

    Directory of Open Access Journals (Sweden)

    Chidume CE

    2005-01-01

    Full Text Available Let be an open subset of a real uniformly smooth Banach space . Suppose is a demicontinuous pseudocontractive mapping satisfying an appropriate condition, where denotes the closure of . Then, it is proved that (i for every ; (ii for a given , there exists a unique path , , satisfying . Moreover, if or there exists such that the set is bounded, then it is proved that, as , the path converges strongly to a fixed point of . Furthermore, explicit iteration procedures with bounded error terms are proved to converge strongly to a fixed point 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. Convergence rates for an iteratively regularized Newton–Landweber iteration in Banach space

    International Nuclear Information System (INIS)

    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)

  18. OECD/NEA source convergence benchmark program. Overview and summary of results

    International Nuclear Information System (INIS)

    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. (author)

  19. 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...

  20. Temporal Convergence for Knowledge Management

    OpenAIRE

    Christopher Phillip Martin; Wayne Philp; William P Hall

    2008-01-01

    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 t...

  1. Clusters, Convergence, and Economic Performance

    OpenAIRE

    Mercedes Delgado; Porter, Michael E.; Scott Stern

    2012-01-01

    This paper evaluates the role of regional cluster composition in the economic performance of industries, clusters and regions. On the one hand, diminishing returns to specialization in a location can result in a convergence effect: the growth rate of an industry within a region may be declining in the level of activity of that industry. At the same time, positive spillovers across complementary economic activities provide an impetus for agglomeration: the growth rate of an industry within a r...

  2. Technological Convergence: a Strategic Perspective

    OpenAIRE

    Borés, Cristina; Saurina, Carme; Torres Bargalló, Ricard

    2001-01-01

    The information and communication technologies (ICT) sectors are in a process of technological convergence. Determinant factors in this process are the liberalisation of the telecommunications markets and technological change. Many firms are engaged in a process of mergers and alliances to position themselves in this new framework. Technological and demand uncertainties are very important. Our objective in this paper is to study the economic determinants of the strategies of the firms. With t...

  3. SCORE DIGITAL TECHNOLOGY: THE CONVERGENCE

    OpenAIRE

    Chernyshov Alexander V.

    2013-01-01

    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...

  4. Convergence analysis in near-field imaging

    International Nuclear Information System (INIS)

    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)

  5. 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.

  6. Natural gas and electricity convergence

    International Nuclear Information System (INIS)

    Convergence between the gas and electricity industries was described as a means for creating an increasingly more efficient energy market where prices and fundamental relationships exist between gas and electricity. Convergence creates new opportunities for producers and consumers. Convergence will likely lead to the disaggregation of the electricity and gas industry into segments such as: (1) power generation and production, (2) transmission wires and pipelines, (3) wholesale merchants, (4) distribution wires and pipelines, and (5) retail marketing, services and administration. The de-integration of integrated utilities has already begun in the U.S. energy markets and retail open access is accelerating. This retail competition will create very demanding customers and the changing risk profile will create new issues for stakeholders. The pace of reform for the telecommunications, airlines, natural gas and electricity industries was graphically illustrated to serve as an example of what to expect. The different paths that the industry might take to deregulation (aggressively embrace reform, or defensively blocking it), and the likely consequences of each reaction were also described. A map indicating where U.S. electric and natural gas utility merger and acquisition activities have taken place between 1994-1997, was included. Another map showing the physical asset positions of the Enron grid, one of the largest independent oil and gas companies in the U.S., with increasing international operations, including an electric power transmission and distribution arm, was also provided as an illustration of a fully integrated energy market company of the future. 9 figs

  7. CONVERGENCE THEOREMS FOR THE AOR METHOD

    Institute of Scientific and Technical Information of China (English)

    黄廷祝; 王广彬

    2002-01-01

    Practical sufficient conditions for the convergence of the AOR method and a practical sufficient condition for H-matrices are studied. The obtained convergence conditions suited to matrices which need not to be diagonally dominant.

  8. User Configurations and Convergence in Consumer Electronics

    DEFF Research Database (Denmark)

    Jørgensen, Ulrik

    2000-01-01

    Convergence has been a technical fix motivated by the digital developments in media technologies.......Convergence has been a technical fix motivated by the digital developments in media technologies....

  9. The convergence of the equipoise method

    DEFF Research Database (Denmark)

    Kristiansen, Gundorph K.

    1963-01-01

    Discusses the convergence of various iteration procedures and suggests tactics to be employed when these fail.......Discusses the convergence of various iteration procedures and suggests tactics to be employed when these fail....

  10. On convergence acceleration of trigonometric interpolation

    International Nuclear Information System (INIS)

    A method of convergence acceleration of the classical trigonometric interpolation is considered, which leads to interpolation with rational functions with the unknown parameter. Some convergence theorems regarding the special choice of this parameter are presented

  11. 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...

  12. On the Mechanics of Economic Convergence

    OpenAIRE

    Steger, Thomas M.

    2003-01-01

    In macroeconomic dynamic models the speed at which output converges to its steady state is of outstanding interest. Theoretical investigations usually focus on the asymptotic speed of convergence only. This procedure is, however, unnecessarily restrictive and hides important information. The paper at hand provides a straightforward and simple analytical decomposition of the instantaneous rate of convergence into its economic determinants. In addition, the resulting convergence-accounting form...

  13. Statistical convergence on probalistic normed spaces

    OpenAIRE

    Karakus, Sevda

    2007-01-01

    In this paper we define concepts of statistical convergence and statistical Cauchy on probabilistic normed spaces. Then we give a useful characterization for statistically convergent sequences. Furthermore, we display an example such that our method of convergence is stronger than the usual convergence on probabilistic normed spaces. We also introduce statistical limit points, statistical cluster points on probabilistic normed spaces and then we give the relations between these and limi...

  14. Fiscal Convergence in an Enlarged European Union

    OpenAIRE

    Georgeta VINTILĂ; Mihaela ONOFREI; Ioana Laura ŢIBULCĂ

    2014-01-01

    Taxation convergence in the European Union has always been a heatedly debated issue, and it has constantly resurfaced to the limelight as more and more fiscal directive proposals are being discussed. The current study is an analysis of the evolution of taxation convergence tendencies within the European Union in recent years, using sigma-convergence and cluster analysis. Our goal is to analyze the fiscal convergence trends in the context of European Union enlargement over the last two decades.

  15. Fiscal Convergence in an Enlarged European Union

    Directory of Open Access Journals (Sweden)

    Georgeta VINTILĂ

    2014-02-01

    Full Text Available Taxation convergence in the European Union has always been a heatedly debated issue, and it has constantly resurfaced to the limelight as more and more fiscal directive proposals are being discussed. The current study is an analysis of the evolution of taxation convergence tendencies within the European Union in recent years, using sigma-convergence and cluster analysis. Our goal is to analyze the fiscal convergence trends in the context of European Union enlargement over the last two decades.

  16. Network management convergence of multiple subnetworks in GSM infrastructure

    Science.gov (United States)

    Zong, Baiqing; Su, Jiang; Zhong, Tao; Dong, Hui; Zhong, Shuangli; Zhou, Weiming; Chen, Wansheng

    2001-10-01

    Network convergence, including service, timing and management convergence, is a trend of future telecommunication networks. Because network convergence can provide carriers with cost reduction, highly integrated applications as well as greater flexibility and functionality, new technologies and standards have driven this convergence tide. However, network management convergence, managing disparate networks with a unified platform, has been a challenging task in sophisticated telecommunication network environments. Administrators are faced with the task of managing various devices with several different applications, without an effective tool set to provide visibility across the network. In general, multiple transmission networks such as SDH, PON, HDSL and digital microwave are adopted in GSM infrastructure to transport mobile traffic between BTS and BSC. Traditional method of managing these devices is that GSM network (MSC, BSC and BTS), SDH, PON, HDSL and digital microwave are managed independently. In this paper, a converged network management platform, named OMConvergence, is proposed and demonstrated. The platform aims at managing the whole GSM network covering SDH, PON, HDSL or digital microwave sub-networks within it. The OMConvergence comprises of remote access methods of OAM message, as well as processing of multiple network management protocol such as ECC (Embedded Control Channel), Q3 and simple network management protocol (SNMP). The management and maintenance message of various devices physically converges to E1 timeslots at the sides of BTS, and then convert to unified IP packages before it is terminated at the side of BSC or network administration center. In addition, extended applications of OMConvergence in image monitoring of BTS surroundings are also demonstrated.

  17. Matricial bridges for "Matrix algebras converge to the sphere"

    CERN Document Server

    Rieffel, Marc A

    2015-01-01

    In the high-energy quantum-physics literature one finds statements such as "matrix algebras converge to the sphere". Earlier I provided a general setting for understanding such statements, in which the matrix algebras are viewed as quantum metric spaces, and convergence is with respect to a quantum Gromov-Hausdorff-type distance. In the present paper, as preparation of discussing similar statements for convergence of "vector bundles" over matrix algebras to vector bundles over spaces, we introduce and study suitable matrix-norms for matrix algebras and spaces. Very recently Latremoliere introduced an improved quantum Gromov-Hausdorff-type distance between quantum metric spaces. We use it throughout this paper. To facilitate the calculations we introduce and develop a general notion of "bridges with conditional expectations".

  18. Convergence analysis of combinations of different methods

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Y. [Clarkson Univ., Potsdam, NY (United States)

    1994-12-31

    This paper provides a convergence analysis for combinations of different numerical methods for solving systems of differential equations. The author proves that combinations of two convergent linear multistep methods or Runge-Kutta methods produce a new convergent method of which the order is equal to the smaller order of the two original methods.

  19. Uniform Convergence of Multivariate Spectral Density Estimates

    OpenAIRE

    Wu, Wei Biao; Zaffaroni, Paolo

    2015-01-01

    We consider uniform moment convergence of lag-window spectral density estimates for univariate and multivariate stationary processes. Optimal rates of convergence are obtained under mild and easily verifiable conditions. Our theory complements earlier results which primarily concern weak or in-probability convergence.

  20. "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…

  1. A Convergent Online Single Time Scale Actor Critic Algorithm

    CERN Document Server

    Di Castro, D

    2009-01-01

    Actor-Critic based approaches were among the first to address reinforcement learning in a general setting. Recently, these algorithms have gained renewed interest due to their generality, good convergence properties, and possible biological relevance. In this paper, we introduce an online temporal difference based actor-critic algorithm which is proved to converge to a neighborhood of a local maximum of the average reward. Linear function approximation is used by the critic in order estimate the value function, and the temporal difference signal, which is passed from the critic to the actor. The main distinguishing feature of the present convergence proof is that both the actor and the critic operate on a similar time scale, while in most current convergence proofs they are required to have very different time scales in order to converge. Moreover, the same temporal difference signal is used to update the parameters of both the actor and the critic. A limitation of the proposed approach, compared to results a...

  2. Post-convergence automatic differentiation of iterative schemes

    International Nuclear Information System (INIS)

    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

  3. Functional topography of converging visual and auditory inputs to neurons in the rat superior colliculus.

    Science.gov (United States)

    Skaliora, Irini; Doubell, Timothy P; Holmes, Nicholas P; Nodal, Fernando R; King, Andrew J

    2004-11-01

    We have used a slice preparation of the infant rat midbrain to examine converging inputs onto neurons in the deeper multisensory layers of the superior colliculus (dSC). Electrical stimulation of the superficial visual layers (sSC) and of the auditory nucleus of the brachium of the inferior colliculus (nBIC) evoked robust monosynaptic responses in dSC cells. Furthermore, the inputs from the sSC were found to be topographically organized as early as the second postnatal week and thus before opening of the eyes and ear canals. This precocious topography was found to be sculpted by GABAA-mediated inhibition of a more widespread set of connections. Tracer injections in the nBIC, both in coronal slices as well as in hemisected brains, confirmed a robust projection originating in the nBIC with distinct terminals in the proximity of the cell bodies of dSC neurons. Combined stimulation of the sSC and nBIC sites revealed that the presumptive visual and auditory inputs are summed linearly. Finally, whereas either input on its own could manifest a significant degree of paired-pulse facilitation, temporally offset stimulation of the two sites revealed no synaptic interactions, indicating again that the two inputs function independently. Taken together, these data provide the first detailed intracellular analysis of convergent sensory inputs onto dSC neurons and form the basis for further exploration of multisensory integration and developmental plasticity. PMID:15229210

  4. Ecomorphological convergence in planktivorous surgeonfishes.

    Science.gov (United States)

    Friedman, S T; Price, S A; Hoey, A S; Wainwright, P C

    2016-05-01

    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. PMID:26809907

  5. Penentuan Basis bagi Graf Roda

    OpenAIRE

    Ulfah Dwiyanti Obed, Nur

    2015-01-01

    Misalkan G=(V,E) suatu graf terhubung dan S adalah suatu himpunan bagian dari V. Himpunan S disebut himpunan penentu (resolving set) pada G jika untuk setiap titik pada G memiliki representasi jarak yang berbeda terhadap S. Himpunan penentu dengan banyak anggota (kardinalitas) minimum disebut himpunan penentu minimum (resolving set minimum) atau basis dari G dan kardinalitas himpunan tersebut menyatakan dimensi metrik (metric dimension) graf G, dinotasikan dengan dim(G). Pada skripsi ini t...

  6. Effective field theory in the harmonic-oscillator basis

    CERN Document Server

    Binder, S; Hagen, G; Papenbrock, T; Wendt, K A

    2015-01-01

    We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared convergence can be achieved by enlarging the model space for the kinetic energy. We derive useful analytical expressions for an exact and efficient calculation of matrix elements. By fitting to realistic phase shifts and deuteron data we construct an effective interaction from chiral EFT at next-to-leading order. Many-body coupled-cluster calculations of nuclei up to 132Sn exhibit a fast convergence of ground-state energies and radii in feasible model spaces.

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

    Science.gov (United States)

    Chen, Peng; Schwab, Christoph

    2016-07-01

    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 assimilation

  8. 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.

  9. Choice of single-particle potential and the convergence of the effective interaction

    International Nuclear Information System (INIS)

    The convergence of the expansion for the effective interaction is studied considering as example the shell model for the nuclei 18O and 18F. In this work the effective interaction is computed through third order in the Brueckner G matrix, using both a harmonic-oscillator (HO) basis and a Brueckner-Hartree-Fock (BHF) basis. The significant differences in the convergence behavior of the effective interaction in these two cases are reported. The results indicate that the choice of the BHF single-particle potential facilitates the convergence of the effective interaction in low-orders of the expansion, whereas the HO results exhibit a non-convergent behavior. The implications for the HO approach are discussed. All calculations have been performed considering a modern version of the Bonn one-boson-exchange potential for the nucleon-nucleon interaction. 23 refs., 4 figs., 2 tabs

  10. Multiple Episodes of Convergence in Genes of the Dim Light Vision Pathway in Bats

    OpenAIRE

    Shen, Yong-Yi; Lim, Burton K; Liu, He-Qun; Liu, Jie; David M. Irwin; Zhang, Ya-Ping

    2012-01-01

    The molecular basis of the evolution of phenotypic characters is very complex and is poorly understood with few examples documenting the roles of multiple genes. Considering that a single gene cannot fully explain the convergence of phenotypic characters, we choose to study the convergent evolution of rod vision in two divergent bats from a network perspective. The Old World fruit bats (Pteropodidae) are non-echolocating and have binocular vision, whereas the sheath-tailed bats (Emballonurida...

  11. Rearrangement and Convergence in Spaces of Measurable Functions

    Directory of Open Access Journals (Sweden)

    A. Trombetta

    2007-04-01

    Full Text Available We prove that the convergence of a sequence of functions in the space L0 of measurable functions, with respect to the topology of convergence in measure, implies the convergence μ-almost everywhere (μ denotes the Lebesgue measure of the sequence of rearrangements. We obtain nonexpansivity of rearrangement on the space Lâˆ��, and also on Orlicz spaces LN with respect to a finitely additive extended real-valued set function. In the space L∞ and in the space EΦ, of finite elements of an Orlicz space LΦ of a σ-additive set function, we introduce some parameters which estimate the Hausdorff measure of noncompactness. We obtain some relations involving these parameters when passing from a bounded set of L∞, or LΦ, to the set of rearrangements.

  12. Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2 and CCSD(T) levels

    Czech Academy of Sciences Publication Activity Database

    Dabkowska, I.; Gonzalez, H. V.; Jurečka, Petr; Hobza, Pavel

    2005-01-01

    Roč. 109, - (2005), s. 1131-1136. ISSN 1089-5639 R&D Projects: GA ČR(CZ) GA203/05/0009 Grant ostatní: IVF (XE) S-004-2003; KBN(PL) 4T09A01224 Institutional research plan: CEZ:AV0Z40550506 Keywords : base pairs * complete basis set * DNA Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.898, year: 2005

  13. The dominance of the IT industry in a converging ICT ecosystem

    DEFF Research Database (Denmark)

    Henten, Anders; Tadayoni, Reza

    2015-01-01

    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 term convergence is often used, but...... concept of articulation used on modes of operation of companies from different parts of the ICT industries and the resource based view on companies extended to a sector perspective and the path dependent developments of the IT, telecoms, and media sectors. Two kinds of empirical evidence are examined in...

  14. Joint Task Force on Undergraduate Physics Programs (J-TUPP): What skills and knowledge are needed for a diverse set of careers and what's the basis for these recommendations?

    Science.gov (United States)

    Woolf, Lawrence

    2016-03-01

    A wide variety of reports have been issued recently concerning the skills, knowledge, and attitudes needed by employees to be successful. This talk will review findings from reports from the major science and engineering disciplines, from surveys of employers, and from interviews with recent undergraduate physics graduates. Also to be discussed is the correlation between these findings and the detailed J-TUPP recommendations for the skills and knowledge needed by the next generation of undergraduate physics degree holders to be prepared for a diverse set of careers.

  15. Determining the Null Model for Detecting Adaptive Convergence from Genomic Data: A Case Study using Echolocating Mammals.

    Science.gov (United States)

    Thomas, Gregg W C; Hahn, Matthew W

    2015-05-01

    Convergent evolution occurs when the same trait arises independently in multiple lineages. In most cases of phenotypic convergence such transitions are adaptive, so finding the underlying molecular causes of convergence can provide insight into the process of adaptation. Convergent evolution at the genomic level also lends itself to study by comparative methods, although molecular convergence can also occur by chance, adding noise to this process. Parker et al. studied convergence across the genomes of several mammals, including echolocating bats and dolphins (Parker J, Tsagkogeorga G, Cotton JA, Liu Y, Provero P, Stupka E, Rossiter SJ. 2013. Genome-wide signatures of convergent evolution in echolocating mammals. Nature 502:228-231). On the basis of a null distribution of site-specific likelihood support (SSLS) generated using simulated topologies, they concluded that there was evidence for genome-wide adaptive convergence between echolocating taxa. Here, we demonstrate that methods based on SSLS do not adequately measure convergence, and reiterate the use of an empirical null model that directly compares convergent substitutions between all pairs of species. We find that when the proper comparisons are made there is no surprising excess of convergence between echolocating mammals, even in sensory genes. PMID:25631926

  16. 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.

  17. BASIS RISK FOR RICE

    OpenAIRE

    Lord, Yoshie Saito; Turner, Steven C.

    1998-01-01

    The objective of this paper is to develop a cross hedging model for rice that minimizes basis risk and accounts for the existence of the nonstationary nature of basis. Basis is treated as an endogenous variable and model for basis risk are developed.

  18. Infrared and ultraviolet cutoffs in variational calculations with a harmonic oscillator basis

    CERN Document Server

    Coon, Sidney A

    2013-01-01

    I abstract from a recent publication [1] the motivations for, analysis in and conclusions of a study of the ultraviolet and infrared momentum regulators induced by the necessary truncation of the model spaces formed by a variational trial wave function. This trial function is built systematically from a complete set of many-body basis states based upon three-dimensional harmonic oscillator (HO) functions. Each model space is defined by a truncation of the expansion characterized by a counting number (N) and by the intrinsic scale ($\\hbar\\omega$) of the HO basis. Extending both the uv cutoff to infinity and the ir cutoff to zero is prescribed for a converged calculation. In [1] we established practical procedures which utilize these regulators to obtain the extrapolated result from sequences of calculations with model spaces. Finally, I update this subject by mentioning recent work on our extrapolation prescriptions which have appeared since the submission of [1]. The numerical example chosen for this contribu...

  19. Quantile Regression Analysis on Convergence of China’s Regional Economic Growth

    Institute of Scientific and Technical Information of China (English)

    Kun; HE

    2014-01-01

    Using quantile regression method,this paper made an empirical analysis on convergence of China’s regional economic growth since the reform and opening-up.It firstly introduced principle of quantile regression method and related theories of convergence of economic growth.Through discussing interprovincial variation coefficient of GDP per capita,it carried out σ convergence analysis on economic growth and divided 3 decades since the reform and opening-up into 3 stages.Then,it made a comparative analysis of absolute β convergence on 3 stages using least-squares estimation and quantile regression method,and also stressed the advantage of quantile regression method.On this basis,it made an in-depth study on conditional β convergence at 3 stages.Empirical results indicate that there is absolute and conditional convergence at the first stage,no convergence at the second stage,and weak convergence at the third stage.Finally,it discussed weak points in this study and came up with recommendations for future studies.

  20. 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.

  1. Homotopy Method for Non-convex Programming in Unbonded Set

    Institute of Scientific and Technical Information of China (English)

    徐庆; 于波

    2005-01-01

    In the past few years, much and much attention has been paid to the method for solving non-convex programming. Many convergence results are obtained for bounded sets. In this paper, we get global convergence results for non-convex programming in unbounded sets under suitable conditions.

  2. Widespread convergence in toxin resistance by predictable molecular evolution.

    Science.gov (United States)

    Ujvari, Beata; Casewell, Nicholas R; Sunagar, Kartik; Arbuckle, Kevin; Wüster, Wolfgang; Lo, Nathan; O'Meally, Denis; Beckmann, Christa; King, Glenn F; Deplazes, Evelyne; Madsen, Thomas

    2015-09-22

    The question about whether evolution is unpredictable and stochastic or intermittently constrained along predictable pathways is the subject of a fundamental debate in biology, in which understanding convergent evolution plays a central role. At the molecular level, documented examples of convergence are rare and limited to occurring within specific taxonomic groups. Here we provide evidence of constrained convergent molecular evolution across the metazoan tree of life. We show that resistance to toxic cardiac glycosides produced by plants and bufonid toads is mediated by similar molecular changes to the sodium-potassium-pump (Na(+)/K(+)-ATPase) in insects, amphibians, reptiles, and mammals. In toad-feeding reptiles, resistance is conferred by two point mutations that have evolved convergently on four occasions, whereas evidence of a molecular reversal back to the susceptible state in varanid lizards migrating to toad-free areas suggests that toxin resistance is maladaptive in the absence of selection. Importantly, resistance in all taxa is mediated by replacements of 2 of the 12 amino acids comprising the Na(+)/K(+)-ATPase H1-H2 extracellular domain that constitutes a core part of the cardiac glycoside binding site. We provide mechanistic insight into the basis of resistance by showing that these alterations perturb the interaction between the cardiac glycoside bufalin and the Na(+)/K(+)-ATPase. Thus, similar selection pressures have resulted in convergent evolution of the same molecular solution across the breadth of the animal kingdom, demonstrating how a scarcity of possible solutions to a selective challenge can lead to highly predictable evolutionary responses. PMID:26372961

  3. Convergence theorems for fixed points of demicontinuous pseudocontractive mappings

    OpenAIRE

    Chidume CE; Zegeye H

    2005-01-01

    Let be an open subset of a real uniformly smooth Banach space . Suppose is a demicontinuous pseudocontractive mapping satisfying an appropriate condition, where denotes the closure of . Then, it is proved that (i) for every ; (ii) for a given , there exists a unique path , , satisfying . Moreover, if or there exists such that the set is bounded, then it is proved that, as , the path converges strongly to a fixed point of . Furthermore, explicit iteration procedures with bounded error...

  4. TECHNOLOGICAL CHANGE AND CONTRIBUTION TO GROWTH AND CONVERGENCE

    OpenAIRE

    Edward Nissan; Farhang Niroomand

    2006-01-01

    This paper incorporates data on efficiency and output per worker for 1965 and 1990 for 57 countries divided into four groups to seek an understanding of similarities and differences among them. Tools employed were testing for equality of means and testing for convergence. The findings indicate that the gaps between the groups were widened during the period studied for both efficiency and output per worker. While divergence was observed when all countries were grouped in one set, there were in...

  5. Enabling Network Convergence Through Contextual Session Mobility With IMS

    OpenAIRE

    A.Dragoi; N. Kara; S. Aissa

    2011-01-01

    To fully benefit from the all IP convergence, it should be possible for a user not only to access services ubiquitously and at any time, but also to automatically and seamlessly transfer ongoing communication between different devices. This article investigates the problem space of supporting Session Mobility (SM) with IMS and the associated issues such as when and how to support dynamic changes in the set of devices through which the user accesses a session. It also investigates how the S...

  6. On the Convergent Properties of Word Embedding Methods

    OpenAIRE

    Tian, Yingtao; Kulkarni, Vivek; Perozzi, Bryan; Skiena, Steven

    2016-01-01

    Do word embeddings converge to learn similar things over different initializations? How repeatable are experiments with word embeddings? Are all word embedding techniques equally reliable? In this paper we propose evaluating methods for learning word representations by their consistency across initializations. We propose a measure to quantify the similarity of the learned word representations under this setting (where they are subject to different random initializations). Our preliminary resu...

  7. Convergence as conditionant for Media Regulation

    OpenAIRE

    Othon Jambeiro; Fábio Ferreira; Chalini Barros

    2011-01-01

    Convergence comprises a combination of interlinked and interdependent transformations, of technological, industrial, commercial, cultural and social nature, which affect communication regulation. Customers, at their time, turned also convergent, involved in an intense participative culture, which is too, from the point of view of its social and geographical range, thanks to convergence, more and more extense. Instead of passive consumers of media and information and communication services, we...

  8. OECD Energy Intensity: Measures, Trends, and Convergence

    OpenAIRE

    Liddle, Brantley

    2012-01-01

    This paper focuses on several different measures of OECD countries’ energy intensity levels, plots their trends, applies a number of techniques to determine whether those intensities are converging, explores the importance of that convergence, and estimates the future steady-state or long-run distribution of energy intensity for the OECD. The paper finds that OECD energy intensity typically is declining, and a number of parametric and nonparametric methods indicate a strong degree of converge...

  9. Convergence conditions for the Seidel process

    Energy Technology Data Exchange (ETDEWEB)

    Rapin, V.V. [Ukrainian External Polytechnical Institute, Khar`kov (Ukraine)

    1994-11-10

    The convergence condition of the successive approximation process based on the Seidel method is derived for a system of two transcendental equations with allowance for specific functional dependences.

  10. Convergence as conditionant for Media Regulation

    Directory of Open Access Journals (Sweden)

    Othon Jambeiro

    2011-01-01

    Full Text Available Convergence comprises a combination of interlinked and interdependent transformations, of technological, industrial, commercial, cultural and social nature, which affect communication regulation. Customers, at their time, turned also convergent, involved in an intense participative culture, which is too, from the point of view of its social and geographical range, thanks to convergence, more and more extense. Instead of passive consumers of media and information and communication services, we have now active and socially connected consumers, no more readers/spectators/listeners, but noisy activists and publishers. To understand this phenomenon is essential to discern a regulatory frame suitable for it. This paper tries to define convergence and to discuss its consequences.

  11. Sigma Convergence Versus Beta Convergence: Evidence from U.S. County-Level Data (revised version)

    OpenAIRE

    Young, Andrew T.; Matthew J. Higgins; Daniel Levy

    2006-01-01

    In this paper we outline (i) why sigma-convergence may not accompany beta-convergence, (ii) discuss evidence of beta-convergence in the U.S., and (iii) use U.S. county-level data containing over 3,000 cross-sectional observations to demonstrate that sigma-convergence has not occurred at the county-level across the U.S., or within the vast majority of the individual U.S. states considered separately.

  12. Empirical Study on the Relationship Between Technological Convergence and Industry Convergence in Korea

    OpenAIRE

    Young-Hyun Jin; Yong-Gook Bae; Jihee Kang; Jeong Il Park; Sangki Jeong

    2014-01-01

    “Convergence” is one of the most frequently heard keywords in recent economic development discussions. Convergence between technologies (technological convergence) is now widely known to be an effective strategy for Science and Technology (S&T) innovation. Industry convergence is also recognized as a promising mechanism for creating new markets. Many researchers have been trying to measure and analyze the convergence phenomena. Though some successfully describe the current status of technolog...

  13. Mosco Type Convergence of Bilinear Forms and Weak Convergence of $n$-Particle Systems

    OpenAIRE

    Löbus, Jörg-Uwe

    2012-01-01

    It is well known that Mosco (type) convergence is a tool in order to verify weak convergence of finite dimensional distributions of sequences of stochastic processes. In the present paper we are concerned with the concept of Mosco type convergence for non-symmetric stochastic processes and, in particular, $n$-particle systems in order to establish relative compactness.

  14. Convergence of Symmetric Diffusions on Wiener Spaces

    Institute of Scientific and Technical Information of China (English)

    A.Posilicano; T.S.Zhang

    2004-01-01

    In this paper,we study the distorted Ornstein-Uhlenbeck processes associated with given densities on an abstract Wiener space.We prove that the laws of distorted Ornstein-Uhlenbeck processes converge in total variation norm if the densities converge in Sobolev space D 1/2.

  15. Convergence theorems for intermediate problems. II

    OpenAIRE

    Beattie, C. A.; Greenlee, W. M.

    2002-01-01

    Convergence theorems for the practical eigenvector free methods of Gay and Goerisch are obtained under a variety of hypotheses, so that our theorems apply to both traditional boundary-value problems and atomic problems. In addition, we prove convergence of the T*T method of Bazley and Fox without an alignment of projections hypothesis required in previous literature.

  16. 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.

  17. 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...

  18. ECONOMIC DEVELOPMENT AND CONVERGENCE IN ROMANIA

    OpenAIRE

    Elena-Raluca, MOISESCU (DUICAN)

    2014-01-01

    This paper presents the economic connection between nominal convergence, real convergence and economic development in Romania. It is shown that fulfilling the nominal criteria is not enough to enter the Economic Monetary Union. It needs to be accompanied by a sustainable economic development and an increasing labour productivity.

  19. Information and Communication: The New Convergence.

    Science.gov (United States)

    Beniger, James R.

    1988-01-01

    Discusses the isolation of the field of communications from other disciplines and the inattention of communications to the increasing convergence on information and communication in other disciplines. Maps the convergence by surveying the authors commonly cited in the fields of cognitive science, humanities, and semiotics. (MS)

  20. Convergence and stability in numerical relativity

    CERN Document Server

    Calabrese, G; Sarbach, O; Tiglio, M H; Calabrese, Gioel; Pullin, Jorge; Sarbach, Olivier; Tiglio}, Manuel

    2002-01-01

    It is often the case in numerical relativity that schemes that are known to be convergent for well posed systems are used in evolutions of weakly hyperbolic (WH) formulations of Einstein's equations. Here we explicitly show that with several of the discretizations that have been used through out the years, this procedure leads to non-convergent schemes. That is, arbitrarily small initial errors are amplified without bound when resolution is increased, independently of the amount of numerical dissipation introduced. The lack of convergence introduced by this instability can be particularly subtle, in the sense that it can be missed by several convergence tests, especially in 3+1 dimensional codes. We propose tests and methods to analyze convergence that may help detect these situations.

  1. Modes of Convergence for Term Graph Rewriting

    DEFF Research Database (Denmark)

    Bahr, Patrick

    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 the...... same correspondence as we know it from term rewriting: Convergence via the partial order is a conservative extension of the metric convergence....

  2. Revising Australia's Design Basis Threat

    International Nuclear Information System (INIS)

    Australia’s Design Basis Threat (DBT) was revised in 2012, ten years after the previous review. Using the IAEA’s Nuclear Security Series Guidance document on DBTs the Australian Safeguards and Non-Proliferation Office used an interagency process to devise a series of threat profiles which were distilled into the final DBT. Challenges to the review process included setting the scope, treating insider, cyber and air-borne threats, and interpretation of the final product. (author)

  3. Convergent and invariant object representations for sight, sound, and touch.

    Science.gov (United States)

    Man, Kingson; Damasio, Antonio; Meyer, Kaspar; Kaplan, Jonas T

    2015-09-01

    We continuously perceive objects in the world through multiple sensory channels. In this study, we investigated the convergence of information from different sensory streams within the cerebral cortex. We presented volunteers with three common objects via three different modalities-sight, sound, and touch-and used multivariate pattern analysis of functional magnetic resonance imaging data to map the cortical regions containing information about the identity of the objects. We could reliably predict which of the three stimuli a subject had seen, heard, or touched from the pattern of neural activity in the corresponding early sensory cortices. Intramodal classification was also successful in large portions of the cerebral cortex beyond the primary areas, with multiple regions showing convergence of information from two or all three modalities. Using crossmodal classification, we also searched for brain regions that would represent objects in a similar fashion across different modalities of presentation. We trained a classifier to distinguish objects presented in one modality and then tested it on the same objects presented in a different modality. We detected audiovisual invariance in the right temporo-occipital junction, audiotactile invariance in the left postcentral gyrus and parietal operculum, and visuotactile invariance in the right postcentral and supramarginal gyri. Our maps of multisensory convergence and crossmodal generalization reveal the underlying organization of the association cortices, and may be related to the neural basis for mental concepts. PMID:26047030

  4. Convergent evolution in mechanical design of lamnid sharks and tunas.

    Science.gov (United States)

    Donley, Jeanine M; Sepulveda, Chugey A; Konstantinidis, Peter; Gemballa, Sven; Shadwick, Robert E

    2004-05-01

    The evolution of 'thunniform' body shapes in several different groups of vertebrates, including whales, ichthyosaurs and several species of large pelagic fishes supports the view that physical and hydromechanical demands provided important selection pressures to optimize body design for locomotion during vertebrate evolution. Recognition of morphological similarities between lamnid sharks (the most well known being the great white and the mako) and tunas has led to a general expectation that they also have converged in their functional design; however, no quantitative data exist on the mechanical performance of the locomotor system in lamnid sharks. Here we examine the swimming kinematics, in vivo muscle dynamics and functional morphology of the force-transmission system in a lamnid shark, and show that the evolutionary convergence in body shape and mechanical design between the distantly related lamnids and tunas is much more than skin deep; it extends to the depths of the myotendinous architecture and the mechanical basis for propulsive movements. We demonstrate that not only have lamnids and tunas converged to a much greater extent than previously known, but they have also developed morphological and functional adaptations in their locomotor systems that are unlike virtually all other fishes. PMID:15129279

  5. Convergence analysis of neutronic/thermohydraulic coupling behavior of SCWR

    International Nuclear Information System (INIS)

    The neutronic/thermohydraulic coupling (N–T coupling) calculations play an important role in core design and stability analysis. The traditional iterative method is not applicable for some new reactors (such as supercritical water-cooled reactor) which have intense N–T coupling behavior. In this paper, the mathematical model of N–T coupling based on fixed point theory is established firstly, with the convergent criterion, which can show the real-time convergence situation of iteration. Secondly, the self-adaptive relaxation factor and corresponding algorithm are proposed. Thirdly, the convergence analysis of the method of self-adaptive relaxation factor and common relaxation iteration has been performed, based on three calculation examples of SCWR fuel assembly. The results show that the proposed algorithm can efficiently reduce the calculation time and be adapted to different coupling cases and different initial distribution. It is easy to program, providing convenience for reactor design and analysis. This research also provides the theoretical basis for further study of N–T coupling behavior of new reactors such as SCWR

  6. 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.

  7. 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.

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

    International Nuclear Information System (INIS)

    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

  9. Converging Future Internet, “Things”, and Big Data: An Specification Following NovaGenesis Model

    OpenAIRE

    Alberti, Antonio Marcos; dos Reis, Eduardo Souza; Rosa Righi, Rodrigo da; Muñoz, Víctor Méndez; Chang, Victor

    2016-01-01

    The convergence of Internet of “things” (IoT) with big data platforms and cloud computing is already happening. However, the vast majority, if not all the proposals are based on the current Internet technologies. The convergence of IoT, big data and cloud in “clean slate” architectures is an unexplored topic. In this article, we discuss this convergence considering the viewpoint of a “clean slate” proposal called NovaGenesis. We specify a set of NovaGenesis services to publish sensor device’s...

  10. Decompositions of Hilbert spaces, stability analysis and convergence probabilities for discrete-time quantum dynamical semigroups

    International Nuclear Information System (INIS)

    We investigate convergence properties of discrete-time semigroup quantum dynamics, including asymptotic stability, probability and speed of convergence to pure states and subspaces. These properties are of interest in both the analysis of uncontrolled evolutions and the engineering of controlled dynamics for quantum information processing. Our results include two Hilbert space decompositions that allow for deciding the stability of the subspace of interest and for estimating of the speed of convergence, as well as a formula to obtain the limit probability distribution for a set of orthogonal invariant subspaces. (paper)

  11. Borrowed alleles and convergence in serpentine adaptation.

    Science.gov (United States)

    Arnold, Brian J; Lahner, Brett; DaCosta, Jeffrey M; Weisman, Caroline M; Hollister, Jesse D; Salt, David E; Bomblies, Kirsten; Yant, Levi

    2016-07-19

    Serpentine barrens represent extreme hazards for plant colonists. These sites are characterized by high porosity leading to drought, lack of essential mineral nutrients, and phytotoxic levels of metals. Nevertheless, nature forged populations adapted to these challenges. Here, we use a population-based evolutionary genomic approach coupled with elemental profiling to assess how autotetraploid Arabidopsis arenosa adapted to a multichallenge serpentine habitat in the Austrian Alps. We first demonstrate that serpentine-adapted plants exhibit dramatically altered elemental accumulation levels in common conditions, and then resequence 24 autotetraploid individuals from three populations to perform a genome scan. We find evidence for highly localized selective sweeps that point to a polygenic, multitrait basis for serpentine adaptation. Comparing our results to a previous study of independent serpentine colonizations in the closely related diploid Arabidopsis lyrata in the United Kingdom and United States, we find the highest levels of differentiation in 11 of the same loci, providing candidate alleles for mediating convergent evolution. This overlap between independent colonizations in different species suggests that a limited number of evolutionary strategies are suited to overcome the multiple challenges of serpentine adaptation. Interestingly, we detect footprints of selection in A. arenosa in the context of substantial gene flow from nearby off-serpentine populations of A. arenosa, as well as from A. lyrata In several cases, quantitative tests of introgression indicate that some alleles exhibiting strong selective sweep signatures appear to have been introgressed from A. lyrata This finding suggests that migrant alleles may have facilitated adaptation of A. arenosa to this multihazard environment. PMID:27357660

  12. Magnetic field dissipation in converging flows

    International Nuclear Information System (INIS)

    Converging flows (e.g., gas accreting on to compact objects) are often ionized and magnetized. As the gas in these systems compresses towards smaller radii, flux conservation acts to intensify the magnetic field B, which can attain superequipartition values. (Throughout this paper, equipartition is meant to imply a comparison between the energy density in the field and that of the particles only, not including turbulence.) Since such a field probably cannot remain anchored in the gas, it is often assumed that the field intensity in excess of equipartition (i.e., Beq) is dissipated as heat, and that B therefore saturates at its Beq value -the so-called 'equipartition assumption'. In this paper we make an attempt at developing a model for magnetic field dissipation based on resistive magnetic tearing, in order to provide a more realistic means of determining the evolution of B in cases where the contribution to the spectrum from magnetic bremsstrahlung is important. We find that the violation of equipartition can vary in degree from large to small radii, and in either direction. Thus the spectrum predicted on the basis of the equipartition assumption is not always an adequate representation of the actual state of the system. However, several major shortcomings remain in our formulation. For example, our approach in this paper is to consider the turbulence as being initiated primarily by hydrodynamic processes. Arguing that the magnetic field is frozen into the highly ionized plasma, we therefore adopt a magnetic field spatial distribution that mirrors that of the gas. This may be valid Only when the field is subequipartition, for otherwise the turbulent cascade may be influenced primarily by magnetic dissipation, rather than the hydrodynamics

  13. 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

  14. Converging cylindrical shocks in ideal magnetohydrodynamics

    International Nuclear Information System (INIS)

    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/(2 π) 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. Data Convergence - An Australian Perspective

    Science.gov (United States)

    Allen, S. S.; Howell, B.

    2012-12-01

    Coupled numerical physical, biogeochemical and sediment models are increasingly being used as integrators to help understand the cumulative or far field effects of change in the coastal environment. This reliance on modeling has forced observations to be delivered as data streams ingestible by modeling frameworks. This has made it easier to create near real-time or forecasting models than to try to recreate the past, and has lead in turn to the conversion of historical data into data streams to allow them to be ingested by the same frameworks. The model and observation frameworks under development within Australia's Commonwealth and Industrial Research Organisation (CSIRO) are now feeding into the Australian Ocean Data Network's (AODN's) MARine Virtual Laboratory (MARVL) . The sensor, or data stream, brokering solution is centred around the "message" and all data flowing through the gateway is wrapped as a message. Messages consist of a topic and a data object and their routing through the gateway to pre-processors and listeners is determined by the topic. The Sensor Message Gateway (SMG) method is allowing data from different sensors measuring the same thing but with different temporal resolutions, units or spatial coverage to be ingested or visualized seamlessly. At the same time the model output as a virtual sensor is being explored, this again being enabled by the SMG. It is only for two way communications with sensor that rigorous adherence to standards is needed, by accepting existing data in less than ideal formats, but exposing them though the SMG we can move a step closer to the Internet Of Things by creating an Internet of Industries where each vested interest can continue with business as usual, contribute to data convergence and adopt more open standards when investment seems appropriate to that sector or business.Architecture Overview

  16. The asymptotic convergence factor for a polygon under a perturbation

    Energy Technology Data Exchange (ETDEWEB)

    Li, X. [Georgia Southern Univ., Statesboro, GA (United States)

    1994-12-31

    Let Ax = b be a large system of linear equations, where A {element_of} C{sup NxN}, nonsingular and b {element_of} C{sup N}. A few iterative methods for solving have recently been presented in the case where A is nonsymmetric. Many of their algorithms consist of two phases: Phase I: estimate the extreme eigenvalues of A; Phase II: construct and apply an iterative method based on the estimates. For convenience, it is rewritten as an equivalent fixed-point form, x = Tx + c. Let {Omega} be a compact set excluding 1 in the complex plane, and let its complement in the extended complex plane be simply connected. The asymptotic convergence factor (ACF) for {Omega}, denoted by {kappa}({Omega}), measures the rate of convergence for the asymptotically optimal semiiterative methods for solving, where {sigma}(T) {contained_in} {Omega}.

  17. Newton regularizations for impedance tomography: convergence by local injectivity

    International Nuclear Information System (INIS)

    In Lechleiter et al (2006 Inverse Problems 22 1967–87) we demonstrated experimentally that the Newton-like regularization method CG-REGINN is a competitive solver for the inverse problem of the complete electrode model in 2D-electrical impedance tomography. Here we establish rigorously the observed convergence of CG-REGINN (and related schemes). To this end we prove that the underlying nonlinear operator has an injective Frechét derivative whenever the number of electrodes is sufficiently large and the discretization step size is sufficiently small. Though injectivity of the Frechét derivative is an interesting new result on its own, it is only a secondary issue here. We namely rely on it to obtain a so-called tangential cone condition in the fully discrete setting which is the main ingredient in a well-developed convergence theory for Newton-like regularization schemes

  18. The Social Desirability Scale-17 (SDS-17): Convergent validity, discriminant validity, and relationship with age

    OpenAIRE

    Stöber, Joachim

    2001-01-01

    Four studies are presented investigating the convergent validity, discriminant validity, and relationship with age of the Social Desirability Scale-17 (SDS-17). As to convergent validity, SDS-17 scores showed correlations between .52 and .85 with other measures of social desirability (Eysenck Personality Questionnaire-Lie Scale, Sets of Four Scale, Marlowe-Crowne Scale). Moreover, scores were highly sensitive to social-desirability-provoking instructions (job-application instruction). Finally...

  19. A note on the convergence of the secant method for simple and multiple roots

    OpenAIRE

    Díez, Pedro

    2003-01-01

    The secant method is one of the most popular methods for root finding. Standard text books in numerical analysis state that the secant method is super linear: the rate of convergence is set by the gold number. Never- theless, this property holds only for simple roots. If the multiplicity of the root is larger than one, the convergence of the secant method becomes linear. This communication includes a detailed analysis of the secant method when it is used to approximate multiple roots. Thus...

  20. Converging Information and Communication Systems:The Case of Television and Computers

    OpenAIRE

    Øst, Alexander; Skouby, Knud Erik

    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 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....

  1. Incomplete markets: convergence of options values under the minimal martingale measure

    OpenAIRE

    Prigent, Jean-Luc

    1999-01-01

    In the setting of incomplete markets, this paper presents a general result of convergence for derivative assets prices. It is proved that the minimal martingale measure first introduced by Föllmer and Schweizer is a convenient tool for the stability under convergence. This extends previous well-known results when the markets are complete both in discrete time and continuous time. Taking into account the structure of stock prices, a mild assumption is made. It implies the joi...

  2. Examining the Level of Convergence among Self-Regulated Learning Microanalytic Processes, Achievement, and a Self-Report Questionnaire

    Science.gov (United States)

    Cleary, Timothy J.; Callan, Gregory L.; Malatesta, Jaime; Adams, Tanya

    2015-01-01

    This study examined the convergent and predictive validity of self-regulated learning (SRL) microanalytic measures. Specifically, theoretically based relations among a set of self-reflection processes, self-efficacy, and achievement were examined as was the level of convergence between a microanalytic strategy measure and a SRL self-report…

  3. A notion of weak convergence in metric spaces

    OpenAIRE

    Devillanova, Giuseppe; Solimini, Sergio; Tintarev, Cyril

    2014-01-01

    We discuss some basic properties of polar convergence in metric spaces. Polar convergence is closely connected with the notion of Delta-convergence of T.C. Lim known for several years. Possible existence of a topology which induces polar convergence is also investigated. Some applications of polar convergence follow.

  4. Convergence of CI single center calculations of positron-atom interactions

    CERN Document Server

    Mitroy, 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 Delta X_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.

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

    International Nuclear Information System (INIS)

    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 ΔXJ=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

  6. A projection-free method for representing plane-wave DFT results in an atom-centered basis

    International Nuclear Information System (INIS)

    Plane wave density functional theory (DFT) is a powerful tool for gaining accurate, atomic level insight into bulk and surface structures. Yet, the delocalized nature of the plane wave basis set hinders the application of many powerful post-computation analysis approaches, many of which rely on localized atom-centered basis sets. Traditionally, this gap has been bridged via projection-based techniques from a plane wave to atom-centered basis. We instead propose an alternative projection-free approach utilizing direct calculation of matrix elements of the converged plane wave DFT Hamiltonian in an atom-centered basis. This projection-free approach yields a number of compelling advantages, including strict orthonormality of the resulting bands without artificial band mixing and access to the Hamiltonian matrix elements, while faithfully preserving the underlying DFT band structure. The resulting atomic orbital representation of the Kohn-Sham wavefunction and Hamiltonian provides a gateway to a wide variety of analysis approaches. We demonstrate the utility of the approach for a diverse set of chemical systems and example analysis approaches

  7. 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 t

  8. On the convergence of multiple Haar series

    International Nuclear Information System (INIS)

    We prove that the rectangular and spherical partial sums of the multiple Fourier-Haar series of an individual summable function may behave differently at almost every point, although it is known that they behave in the same way from the point of view of almost-everywhere convergence in the scale of integral classes: L(ln+ L)n−1 is the best class in both cases. We also find optimal additional conditions under which the spherical convergence of a multiple Fourier-Haar series (general Haar series, lacunary series) follows from its convergence by rectangles, and prove that these conditions are indeed optimal

  9. Effect of grid aspect ratio on convergence

    Science.gov (United States)

    Buelow, P. E. O.; Venkateswaran, S.; Merkle, Charles L.

    1994-01-01

    The effects of high-aspect-ratio grids on algorithm convergence are considered by means of vector stability theory and computational experiments. The results indicate that approximately factored implicit schemes experience convergence deterioration because of nonoptimum local time-stepping procedures and increased need for viscous preconditioning. Based on this insight, an enhanced algorithm is devised using improved selection of the local time step, appropriate definition of the viscous preconditioning matrix, and proper implementation of the boundary conditions. The new algorithm provides uniformly efficient convergence at all aspect ratios for both Euler and Navier-Stokes computations for a variety of test problems.

  10. Iterative convergence theorems for maximal monotone operators and relatively nonexpansive mappings

    Institute of Scientific and Technical Information of China (English)

    WEI Li; SU Yong-fu; ZHOU Hai-yun

    2008-01-01

    In this paper, some iterative schemes for approximating the common element of the set of zero points of maximal monotone operators and the set of fixed points of relatively nonexpansive mappings in a real uniformly smooth and uniformly convex Banach space are proposed. Some strong convergence theorems are obtained, to extend the previous work.

  11. 基于CS算法的Markov模型及收敛性分析%Markov Model and Convergence Analysis Based on Cuckoo Search Algorithm

    Institute of Scientific and Technical Information of China (English)

    王凡; 贺兴时; 王燕; 杨松铭

    2012-01-01

    In order to perfect the convergence theory of Cuckoo Search(CS) algorithm, the Markov chain model of the CS algorithm is established and the property of the limited and homogeneous of Markov chain is analyzed. On the basis of this, through the analysis of the state transition process of a group of nest position, the stochastic sequence enters to the optimal state set. And CS algorithm meets the global convergence qualification of random search algorithms. Simulation experimental results show that CS algorithm achieves the global optimization, and the global convergence is ensured.%为完善布谷鸟搜索(CS)算法的收敛性理论,建立CS算法的Markov链模型,分析该Markov链的有限齐次性,在此基础上通过分析鸟窝位置的群体状态转移过程,指出随机序列将进入最优状态集,同时证明CS算法满足随机搜索算法全局收敛的2个条件.通过仿真实验验证CS算法可收敛于全局最优,从而确保CS算法的全局收敛性.

  12. Strategic business transformation through technology convergence

    DEFF Research Database (Denmark)

    Agarwal, Nivedita; Brem, Alexander

    2015-01-01

    Technology adoption is crucial for an organisation to remain competitive in the marketplace. Traditionally, two technologies - operational technology (OT) and information technology (IT) - have operated independently from one another; however, technological advancements that businesses are experi......Technology adoption is crucial for an organisation to remain competitive in the marketplace. Traditionally, two technologies - operational technology (OT) and information technology (IT) - have operated independently from one another; however, technological advancements that businesses...... 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-time...... intelligence. This paper presents the case of General Electric (GE) and studies the various transitional phases and transformation dimensions that GE is experiencing, to manage this technology convergence. The evaluation of GE's experience indicates that convergence-related business transformation is nonlinear...

  13. Morphological and molecular convergences in mammalian phylogenetics.

    Science.gov (United States)

    Zou, Zhengting; Zhang, Jianzhi

    2016-01-01

    Phylogenetic trees reconstructed from molecular sequences are often considered more reliable than those reconstructed from morphological characters, in part because convergent evolution, which confounds phylogenetic reconstruction, is believed to be rarer for molecular sequences than for morphologies. However, neither the validity of this belief nor its underlying cause is known. Here comparing thousands of characters of each type that have been used for inferring the phylogeny of mammals, we find that on average morphological characters indeed experience much more convergences than amino acid sites, but this disparity is explained by fewer states per character rather than an intrinsically higher susceptibility to convergence for morphologies than sequences. We show by computer simulation and actual data analysis that a simple method for identifying and removing convergence-prone characters improves phylogenetic accuracy, potentially enabling, when necessary, the inclusion of morphologies and hence fossils for reliable tree inference. PMID:27585543

  14. 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.

  15. OECD energy intensity. Measures, trends, and convergence

    Energy Technology Data Exchange (ETDEWEB)

    Liddle, B. [Centre for Strategic Economic Studies, Victoria University, Level 13, 300 Flinders Street, Melbourne, VIC, 8001 (Australia)

    2012-11-15

    This paper focuses on several different measures of Organisation of Economic Co-operation and Development (OECD) countries' energy intensity levels, plots their trends, applies a number of techniques to determine whether those intensities are converging, explores the importance of that convergence, and estimates the future steady-state or long-run distribution of energy intensity for the OECD. The paper finds that OECD energy intensity typically is declining, and a number of parametric and nonparametric methods indicate a strong degree of convergence. However, convergence is conditioned on country specific factors since differences in individual energy/GDP ratios persist. These findings suggest limits to the general decline in developed country energy intensity.

  16. Tree sets

    OpenAIRE

    Diestel, Reinhard

    2015-01-01

    We study an abstract notion of tree structure which generalizes tree-decompositions of graphs and matroids. Unlike tree-decompositions, which are too closely linked to graph-theoretical trees, these `tree sets' can provide a suitable formalization of tree structure also for infinite graphs, matroids, or set partitions, as well as for other discrete structures, such as order trees. In this first of two papers we introduce tree sets, establish their relation to graph and order trees, and show h...

  17. Sectoral Energy- and Labour-Productivity Convergence

    OpenAIRE

    P. Mulder; De, Groot, N.

    2004-01-01

    This paper provides an empirical analysis of convergence patterns for energy- and labour-productivity developments at a detailed sectoral level for 14 OECD countries, covering the period 1970-1997. Cross-country differences of energy-productivity levels are shown to be substantially larger than cross-country differences of labour-productivity levels at all levels of sectoral aggregation. A s-convergence analysis shows that the development of cross-country variation in productivity performance...

  18. Generalized couplings and convergence of transition probabilities

    OpenAIRE

    Kulik, Alexei; Scheutzow, Michael

    2015-01-01

    We provide sufficient conditions for the uniqueness of an invariant measure of a Markov process as well as for the weak convergence of transition probabilities to the invariant measure. Our conditions are formulated in terms of generalized couplings. We apply our results to several SPDEs for which unique ergodicity has been proven in a recent paper by Glatt-Holtz, Mattingly, and Richards and show that under essentially the same assumptions the weak convergence of transition probabilities actu...

  19. Rates of convergence in active learning

    OpenAIRE

    Hanneke, Steve

    2011-01-01

    We study the rates of convergence in generalization error achievable by active learning under various types of label noise. Additionally, we study the general problem of model selection for active learning with a nested hierarchy of hypothesis classes and propose an algorithm whose error rate provably converges to the best achievable error among classifiers in the hierarchy at a rate adaptive to both the complexity of the optimal classifier and the noise conditions. In particular, we state su...

  20. Convergence Science in a Nano World

    OpenAIRE

    Cady, Nathaniel

    2013-01-01

    Convergence is a new paradigm that brings together critical advances in the life sciences, physical sciences and engineering. Going beyond traditional “interdisciplinary” studies, “convergence” describes the culmination of truly integrated research and development, yielding revolutionary advances in both scientific research and new technologies. At its core, nanotechnology embodies these elements of convergence science by bringing together multiple disciplines with the goal of creating innova...

  1. On Convergence of Conditional Expectation Operators

    OpenAIRE

    Dawson, C. Bryan

    1994-01-01

    Given an operator $T:U_X(\\Sigma)\\to Y$ or ${T:U(\\Sigma)\\to Y$, one may consider the net of conditional expectation operators $(T_\\pi)$ directed by refinement of the partitions $\\pi$. It has been shown previously that $(T_\\pi)$ does not always converge to $T$. This paper gives several conditions under which this convergence does occur, including complete characterizations when $X={\\bold R}$ or when $X\\sp *$ has the Radon-Nikod\\'ym property.

  2. Price convergence in the enlarged internal market

    OpenAIRE

    Dreger, Christian; Kholodilin, Konstantin; Lommatzsch, Kirsten; Slacalek, Jirka; Wozniak, Przemyslaw

    2007-01-01

    In this paper we investigate the effects of EU enlargement on price convergence. The internal market is expected to boost integration and increase efficiency and welfare through a convergence of prices in product markets. Two principal drivers are crucial to explain price developments. On the one hand, higher competition exerts a downward pressure on prices because of lower mark ups. On the other hand, the catching up process of low income countries leads to a rise in the price levels and hig...

  3. Convergence of functional areas in information operations

    OpenAIRE

    Brett Van Niekerk

    2015-01-01

    Background: Contemporary technology and its rapid rise to a ubiquitous nature are affecting the way in which technology is used. This holds implications for military information operations and information warfare concepts as the previously separate functional areas are increasingly overlapping due to the increased convergence of information technology.Objective: The aim of the article is to illustrate the convergence of the functional areas of information operations through the use of reporte...

  4. Convergence substitution for paralysed horizontal gaze.

    OpenAIRE

    Beigi, B.; O'Keeffe, M; Logan, P; Eustace, P.

    1995-01-01

    Three patients with paralysed horizontal gaze are presented. Involuntary use of convergence to assist horizontal gaze was noted as a late feature. All patients showed (1) unilateral or bilateral horizontal gaze palsy (two patients had one and a half syndrome, the other had bilateral nuclear sixth nerve palsies), (2) adduction of both eyes on attempted gaze into the paralysed field, (3) miosis which coincided with adduction. Convergence substitution should be considered in the differential dia...

  5. On the convergence of the quadratic method

    OpenAIRE

    Boulton, Lyonell; Hobiny, Aatef

    2013-01-01

    The convergence of the so-called quadratic method for computing eigenvalue enclosures of general self-adjoint operators is examined. Explicit asymptotic bounds for convergence to isolated eigenvalues are found. These bounds turn out to improve signi?cantly upon those determined in previous investigations. The theory is illustrated by means of several numerical experiments performed on particularly simple benchmark models of one-dimensional Schrodinger operators.

  6. From Latin America: Diversity, Globalization and Convergence

    OpenAIRE

    MartínBarbero, Jesús

    2011-01-01

    This paper will consider new ways in which digital technologies emerge as possible narratives of citizen empowerment, and explores the notion of convergence as digital connectivity and cultural interaction. Before appearing in the field of technology, the idea of convergence was known in the cultural sphere through the idea of interculturality, which refers to the impossibility of cultural diversity understood from above. Interculturality is desired or regulated on the fringes of processes of...

  7. 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...

  8. Convergence of Corporate and Information Security

    OpenAIRE

    Syed; Rahman, M.; Donahue, Shannon E.

    2010-01-01

    As physical and information security boundaries have become increasingly blurry many organizations are experiencing challenges with how to effectively and efficiently manage security within the corporate. There is no current standard or best practice offered by the security community regarding convergence; however many organizations such as the Alliance for Enterprise Security Risk Management (AESRM) offer some excellent suggestions for integrating a converged security program. This paper rep...

  9. Eigenfunction convergence and transmutation enhancements in MCNPX

    International Nuclear Information System (INIS)

    This paper describes two new features developed for MCNPX. The first feature applies a variance reduction technique to achieve faster convergence of the eigenfunction in a criticality calculation. Results indicate that this new method converges nearly 100 times faster than the current approach. The second feature involves a transmutation option within MCNPX via a Fortran interface to the CINDER90 code. MCNPX burnup results for a simple criticality problem compare favorably to a Monteburns calculation. (authors)

  10. 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

  11. Convergence of Accounting Standards: The Continuing Debate

    Directory of Open Access Journals (Sweden)

    Appah Ebimobowei

    2012-04-01

    Full Text Available 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 data were obtained from accounting journals, text books and internet materials and the analysis was mainly descriptive. The findings show that converging accounting standards is very important because of the current globalised nature of businesses worldwide and the benefits of nations stand to achieve from convergence of standards. However, it is necessary to note that convergence of accounting standards does not make financial reports more reliable but rather standard setters should concentrate more on ethical issues of integrity, objectivity, accountability, independence that promotes reliability, comparability, consistency and quality financial reports than issues of converging standards without taking into consideration the dynamics of culture and business practices across nations.

  12. Convergence of functional areas in information operations

    Directory of Open Access Journals (Sweden)

    Brett van Niekerk

    2015-02-01

    Full Text Available Background: Contemporary technology and its rapid rise to a ubiquitous nature are affecting the way in which technology is used. This holds implications for military information operations and information warfare concepts as the previously separate functional areas are increasingly overlapping due to the increased convergence of information technology.Objective: The aim of the article is to illustrate the convergence of the functional areas of information operations through the use of reported examples and descriptive models. Methods: A qualitative review and analysis of practitioner documents, academic publications, and other reports is conducted. The diverse views of this phenomenon are contrasted and discussed. The possible implications of the convergence and possible management techniques are proposed and discussed. Results: There is strong opinion that the domains are not converging, however practice shows that there is an increasing overlap of operational considerations and organisational structure. Conclusion: It is concluded that the domains are not converging, but the operations and management of the information operations functional areas may converge, and this has an impact across all functional areas that needs to be taken into consideration.

  13. Auto convergence for stereoscopic 3D cameras

    Science.gov (United States)

    Zhang, Buyue; Kothandaraman, Sreenivas; Batur, Aziz Umit

    2012-03-01

    Viewing comfort is an important concern for 3-D capable consumer electronics such as 3-D cameras and TVs. Consumer generated content is typically viewed at a close distance which makes the vergence-accommodation conflict particularly pronounced, causing discomfort and eye fatigue. In this paper, we present a Stereo Auto Convergence (SAC) algorithm for consumer 3-D cameras that reduces the vergence-accommodation conflict on the 3-D display by adjusting the depth of the scene automatically. Our algorithm processes stereo video in realtime and shifts each stereo frame horizontally by an appropriate amount to converge on the chosen object in that frame. The algorithm starts by estimating disparities between the left and right image pairs using correlations of the vertical projections of the image data. The estimated disparities are then analyzed by the algorithm to select a point of convergence. The current and target disparities of the chosen convergence point determines how much horizontal shift is needed. A disparity safety check is then performed to determine whether or not the maximum and minimum disparity limits would be exceeded after auto convergence. If the limits would be exceeded, further adjustments are made to satisfy the safety limits. Finally, desired convergence is achieved by shifting the left and the right frames accordingly. Our algorithm runs real-time at 30 fps on a TI OMAP4 processor. It is tested using an OMAP4 embedded prototype stereo 3-D camera. It significantly improves 3-D viewing comfort.

  14. Welfare state: Convergence: Downward versus upward

    Directory of Open Access Journals (Sweden)

    Josifidis Kosta

    2010-01-01

    Full Text Available The aim of this paper is to contribute, in the theoretical and empirical sense, to better understanding the challenges of the EU welfare regimes and how particular regimes react on them. Despite significant differences among the EU welfare regimes, it is real to expect that they will converge because of the common challenges confronting them. In this paper, using the model of sigma and beta convergence, we are trying to predict the possible direction of convergence in the sense that Europe will go toward to more or less generosity or in other words it will converge downward or upward. The downward convergence means the strengthen competition among existing welfare regimes, in order to maintain and/or attract capital, that could reduce the social spending generosity. On the other hand, the upward convergence above involves the strengthening of coordination among existing welfare regimes according to the values of solidarity and social justice, which characterise not only the most developed EU countries but also the supranational European social model. .

  15. 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.

  16. BWR NSSS design basis documentation

    International Nuclear Information System (INIS)

    programs that GE has participated in and describes the different options and approaches that have been used by various utilities in their design basis programs. Some of these variations deal with the scope and depth of coverage of the information, while others are related to the process (how the work is done). Both of these topics can have a significant effect on the program cost. Some insight into these effects is provided. The final section of the paper presents a set of lessons learned and a recommendation for an optimum approach to a design basis information program. The lessons learned reflect the knowledge that GE has gained by participating in design basis programs with nineteen domestic and international BWR owner/operators. The optimum approach described in this paper is GE's attempt to define a set of information and a work process for a utility/GE NSSS Design Basis Information program that will maximize the cost effectiveness of the program for the utility. (

  17. 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.

  18. On the Convergence of PDF Methods for Turbulent Reactive Flows

    Science.gov (United States)

    Xu, J.; Pope, S. B.

    1998-11-01

    Calculations of a piloted--jet non-premixed methane flame are conducted to investigate the convergence and accuracy of a particle/mesh algorithm developed to solve the modelled transport equations for the joint velocity-turbulence frequency-compositions PDF in turbulent reactive flows. The flow is modelled by an ensemble of particles moving in physical space. The particle properties are evolved with a set of stochastic differential equations (SDE) that exhibit the same PDF as the PDF transport equations. The SDE's are solved using a second--order time marching scheme. The flow domain is decomposed into small cells for the estimation of mean quantities. Therefore, the numerical parameters consist of the number of particles per cell N_pc, the total number of cells M^2 and the time step Δ t. Stationary solutions are first verified to be independent of Δ t. Then, the total error in the estimate of a mean quantity is decomposed into statistical error, bias and discretization errors. It is demonstrated that the statistical error is convergent at the rate of N_pc-1/2, and the bias scales as N_pc-1. Finally, the second--order accuracy of the spatial discretization error is revealed. These results demonstrate the convergence of the particle/mesh algorithm. Also, error reduction schemes are demonstrated based on the characterization of numerical errors.

  19. Sensitivity study of the coupled convergence/compaction model

    International Nuclear Information System (INIS)

    A sensitivity study on the coupled convergence/compaction behaviour of backfilled openings is performed. Hereto, a backfilled gallery, which is an example of a relevant situation in a mined repository was considered. The behaviour of a gallery with various types of backfill mixes, such as dry crushed course-grained salt, crushed salt with brine and brine-saturated salt, was investigated. The sensitivity to the variation of the relevant input parameters in a coupled convergence/compaction model developed at ECN was determined. Furthermore, the asymptotic behaviour from wet backfill to dry backfill was investigated. Generally, it can be concluded that the brine content, the initial porosity of the backfill mix as well as the grain size are the dominant parameters in the coupled convergence/compaction relationships. The evolution of the compaction rate in the case of a gallery with dry backfill can be reasonably well described with a general relationship for wet backfill and a proper set of values for the backfill mix parameters. (orig.)

  20. Safety Basis Report

    International Nuclear Information System (INIS)

    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

  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. Authorization basis requirements comparison report

    International Nuclear Information System (INIS)

    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

  3. Convergence of an L2-approach in the coupled-channels optical potential method for e-H scattering

    International Nuclear Information System (INIS)

    An L2 approach to the coupled-channels optical method is studied. The investigation is done for electron-hydrogen elastic scattering at projectile energies of 30, 50, 100 and 200 eV. Weak coupling, free-particle Green's function and no exchange in Q-space are appoximations used to calculate the polarization potential. This model problem is solved exactly using actual hydrogen discrete and continuum functions. The convergence of an L2 approach with the Laguerre basis to the exact result is investigated. It is found that a basis of 10 Laguerre functions is sufficient for convergence of approximately 5% in the polarization potential matrix elements and 2% in the differential cross sections for non-large angles. The convergence is faster for smaller energies. In general, the convergence to the exact result is slow. 12 refs., 2 tabs., 2 figs

  4. Convergence réelle et convergence nominale dans les Pays de la région MENA

    OpenAIRE

    Rey, Serge

    2005-01-01

    We study the processes of real convergence (per-capita GDP, period 1950-2005) and of nominal convergence (inflation rate, period 1973-2005) for a sample of MENA countries. Using the methods of dynamic analysis based on transition matrices (Markov processes) and stochastic kernels, we show that there is not had a global real convergence process, but rather convergence clubs. Conversely, a convergence process of inflation rates is verified. Finally, we note that the speed of convergence of infl...

  5. A Highly Convergent Total Synthesis of Leustroducsin B.

    Science.gov (United States)

    Trost, Barry M; Biannic, Berenger; Brindle, Cheyenne S; O'Keefe, B Michael; Hunter, Thomas J; Ngai, Ming-Yu

    2015-09-16

    Leustroducsin B exhibits a large variety of biological activities and unique structural features. An efficient and highly convergent total synthesis of Leustroducsin B was achieved in 17 longest linear and 39 total steps by disconnecting the molecule into three fragments having similar levels of complexity. These pieces were connected via a highly efficient chelate-controlled addition of a vinyl zincate to an α-hydroxy ketone and a silicon-mediated cross-coupling. The stereochemistry of the central and western fragments was set catalytically in high yields and excellent de by a zinc-ProPhenol-catalyzed aldol reaction and a palladium-catalyzed asymmetric allylic alkylation. PMID:26313159

  6. Self-similar dynamic converging shocks - I. An isothermal gas sphere with self-gravity

    Science.gov (United States)

    Lou, Yu-Qing; Shi, Chun-Hui

    2014-07-01

    We explore novel self-similar dynamic evolution of converging spherical shocks in a self-gravitating isothermal gas under conceivable astrophysical situations. The construction of such converging shocks involves a time-reversal operation on feasible flow profiles in self-similar expansion with a proper care for the increasing direction of the specific entropy. Pioneered by Guderley since 1942 but without self-gravity so far, self-similar converging shocks are important for implosion processes in aerodynamics, combustion, and inertial fusion. Self-gravity necessarily plays a key role for grossly spherical structures in very broad contexts of astrophysics and cosmology, such as planets, stars, molecular clouds (cores), compact objects, planetary nebulae, supernovae, gamma-ray bursts, supernova remnants, globular clusters, galactic bulges, elliptical galaxies, clusters of galaxies as well as relatively hollow cavity or bubble structures on diverse spatial and temporal scales. Large-scale dynamic flows associated with such quasi-spherical systems (including collapses, accretions, fall-backs, winds and outflows, explosions, etc.) in their initiation, formation, and evolution are likely encounter converging spherical shocks at times. Our formalism lays an important theoretical basis for pertinent astrophysical and cosmological applications of various converging shock solutions and for developing and calibrating numerical codes. As examples, we describe converging shock triggered star formation, supernova explosions, and void collapses.

  7. 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...

  8. Possibilities for global governance of converging technologies

    International Nuclear Information System (INIS)

    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

  9. 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...

  10. 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.

  11. The anatomical basis for modulatory convergence in the antennal lobe of Manduca sexta.

    Science.gov (United States)

    Lizbinski, Kristyn M; Metheny, Jackie D; Bradley, Samual P; Kesari, Aditya; Dacks, Andrew M

    2016-06-15

    The release of neuromodulators by widely projecting neurons often allows sensory systems to alter how they process information based on the physiological state of an animal. Neuromodulators alter network function by changing the biophysical properties of individual neurons and the synaptic efficacy with which individual neurons communicate. However, most, if not all, sensory networks receive multiple neuromodulatory inputs, and the mechanisms by which sensory networks integrate multiple modulatory inputs are not well understood. Here we characterized the relative glomerular distribution of two extrinsic neuromodulators associated with distinct physiological states, serotonin (5-HT) and dopamine (DA), in the antennal lobe (AL) of the moth Manduca sexta. By using immunocytochemistry and mass dye fills, we characterized the innervation patterns of both 5-HT- and tyrosine hydroxylase-immunoreactive processes relative to each other, to olfactory receptor neurons (ORNs), to projection neurons (PNs), and to several subsets of local interneurons (LNs). 5-HT immunoreactivity had nearly complete overlap with PNs and LNs, yet no overlap with ORNs, suggesting that 5-HT may modulate PNs and LNs directly but not ORNs. TH immunoreactivity overlapped with PNs, LNs, and ORNs, suggesting that dopamine has the potential to modulate all three cell types. Furthermore, the branching density of each neuromodulator differed, with 5-HT exhibiting denser arborizations and TH-ir processes being sparser. Our results suggest that 5-HT and DA extrinsic neurons target partially overlapping glomerular regions, yet DA extends further into the region occupied by ORNs. J. Comp. Neurol. 524:1859-1875, 2016. © 2015 Wiley Periodicals, Inc. PMID:26560074

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

    International Nuclear Information System (INIS)

    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)

  13. Natural convection in porous media - radial basis function collocation method solution of the darcy model

    International Nuclear Information System (INIS)

    Full text: This paper describes the solution of a steady-state natural convection problem in porous media by the radial basis function collocation method (RBFCM). This meshless (polygon-free) numerical method is for coupled set of mass, momentum, and energy equations in two dimensions structured by the augmented scaled second order thin plate splines. The solution is formulated in primitive variables and involves iterative treatment of coupled pressure, velocity, pressure correction, velocity correction, and energy equations. Numerical examples include convergence studies with different collocation point arrangements for a two-dimensional differentially heated rectangular cavity problem at filtration Rayleigh numbers Ra* = 25, 50 and 100, and aspect ratios A = 1/2, 1, and 2. The solution is assessed by comparison with reference results of the fine-mesh finite volume method in terms of mid-plane velocity components, mid-plane and insulated surface temperatures, streamfunction minimum, and Nusselt number. Refs. 7 (author)

  14. Multi-objective fuzzy particle swarm optimization based on elite archiving and its convergence

    Institute of Scientific and Technical Information of China (English)

    Wei Jingxuan; Wang Yuping

    2008-01-01

    A fuzzy particle swarm optimization (PSO) on the basis of elite archiving is proposed for solving multi-objective optimization problems.First,a new perturbation operator is designed,and the concepts of fuzzy global best and fuzzy personal best are given on basis of the new operator.After that,particle updating equations are revised on the basis of the two new concepts to discourage the premature convergence and enlarge the potential search space; second,the elite archiving technique is used during the process of evolution,namely,the elite particles are introduced into the swarm,whereas the inferior particles are deleted.Therefore,the quality of the swarm is ensured.Finally,the convergence of this swarm is proved.The experimental results show that the nondominated solutions found by the proposed algorithm are uniformly distributed and widely spread along the Pareto front.

  15. Chebotarev Sets

    CERN Document Server

    Kisilevsky, Hershy

    2011-01-01

    We consider the problem of determining whether a set of primes, or, more generally, prime ideals in a number field, can be realized as a finite union of residue classes, or of Frobenius conjugacy classes. We give criteria for a set to be realized in this manner, and show that the subset of primes consisting of every other prime cannot be expressed in this way, even if we allow a finite number of exceptions.

  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. NUMERICAL CONVERGENCE IN SMOOTHED PARTICLE HYDRODYNAMICS

    International Nuclear Information System (INIS)

    We study the convergence properties of smoothed particle hydrodynamics (SPH) using numerical tests and simple analytic considerations. Our analysis shows that formal numerical convergence is possible in SPH only in the joint limit N → ∞, h → 0, and Nnb → ∞, where N is the total number of particles, h is the smoothing length, and Nnb is the number of neighbor particles within the smoothing volume used to compute smoothed estimates. Previous work has generally assumed that the conditions N → ∞ and h → 0 are sufficient to achieve convergence, while holding Nnb fixed. We demonstrate that if Nnb is held fixed as the resolution is increased, there will be a residual source of error that does not vanish as N → ∞ and h → 0. Formal numerical convergence in SPH is possible only if Nnb is increased systematically as the resolution is improved. Using analytic arguments, we derive an optimal compromise scaling for Nnb by requiring that this source of error balance that present in the smoothing procedure. For typical choices of the smoothing kernel, we find Nnb ∝N 0.5. This means that if SPH is to be used as a numerically convergent method, the required computational cost does not scale with particle number as O(N), but rather as O(N 1 + δ), where δ ≈ 0.5, with a weak dependence on the form of the smoothing kernel

  18. Grid Convergence for Turbulent Flows(Invited)

    Science.gov (United States)

    Diskin, Boris; Thomas, James L.; Rumsey, Christopher L.; Schwoppe, Axel

    2015-01-01

    A detailed grid convergence study has been conducted to establish accurate reference solutions corresponding to the one-equation linear eddy-viscosity Spalart-Allmaras turbulence model for two dimensional turbulent flows around the NACA 0012 airfoil and a flat plate. The study involved three widely used codes, CFL3D (NASA), FUN3D (NASA), and TAU (DLR), and families of uniformly refined structured grids that differ in the grid density patterns. Solutions computed by different codes on different grid families appear to converge to the same continuous limit, but exhibit different convergence characteristics. The grid resolution in the vicinity of geometric singularities, such as a sharp trailing edge, is found to be the major factor affecting accuracy and convergence of discrete solutions, more prominent than differences in discretization schemes and/or grid elements. The results reported for these relatively simple turbulent flows demonstrate that CFL3D, FUN3D, and TAU solutions are very accurate on the finest grids used in the study, but even those grids are not sufficient to conclusively establish an asymptotic convergence order.

  19. Intrinsic convergence properties of entropic sampling algorithms

    International Nuclear Information System (INIS)

    We study the convergence of the density of states and thermodynamic properties in three flat-histogram simulation methods, the Wang–Landau (WL) algorithm, the 1/t algorithm, and tomographic sampling (TS). In the first case the refinement parameter f is rescaled (f → f/2) each time the flat-histogram condition is satisfied, in the second f ∼ 1/t after a suitable initial phase, while in the third f is constant (t corresponds to Monte Carlo time). To examine the intrinsic convergence properties of these methods, free of any complications associated with a specific model, we study a featureless entropy landscape, such that for each allowed energy E = 1, ..., L, there is exactly one state, that is, g(E) = 1 for all E. Convergence of sampling corresponds to g(E, t) → const. as t → ∞, so that the standard deviation σg of g over energy values is a measure of the overall sampling error. Neither the WL algorithm nor TS converge: in both cases σg saturates at long times. In the 1/t algorithm, by contrast, σg decays ∝1/√t. Modified TS and 1/t procedures, in which f ∝ 1/tα, converge for α values between 0  α with 0  1 the initial error is never completely eliminated. (paper)

  20. 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.