Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

International Nuclear Information System (INIS)

Woon, D.E.; Dunning, T.H. Jr.

1994-01-01

An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (α 1 ), quadrupole (α 2 ), and octopole (α 3 ) polarizabilities and the hyperpolarizability (γ) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller--Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F - and Cl - anions and of the HCl and N 2 molecules are also reported

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

Science.gov (United States)

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

2018-02-22

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

Correlation consistent basis sets for lanthanides: The atoms La–Lu

Energy Technology Data Exchange (ETDEWEB)

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

2016-08-07

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples, CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.

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

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Science.gov (United States)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

Methods for converging correlation energies within the dielectric matrix formalism

Science.gov (United States)

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

2018-03-01

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

First-principle modelling of forsterite surface properties: Accuracy of methods and basis sets.

Science.gov (United States)

Demichelis, Raffaella; Bruno, Marco; Massaro, Francesco R; Prencipe, Mauro; De La Pierre, Marco; Nestola, Fabrizio

2015-07-15

The seven main crystal surfaces of forsterite (Mg2 SiO4 ) were modeled using various Gaussian-type basis sets, and several formulations for the exchange-correlation functional within the density functional theory (DFT). The recently developed pob-TZVP basis set provides the best results for all properties that are strongly dependent on the accuracy of the wavefunction. Convergence on the structure and on the basis set superposition error-corrected surface energy can be reached also with poorer basis sets. The effect of adopting different DFT functionals was assessed. All functionals give the same stability order for the various surfaces. Surfaces do not exhibit any major structural differences when optimized with different functionals, except for higher energy orientations where major rearrangements occur around the Mg sites at the surface or subsurface. When dispersions are not accounted for, all functionals provide similar surface energies. The inclusion of empirical dispersions raises the energy of all surfaces by a nearly systematic value proportional to the scaling factor s of the dispersion formulation. An estimation for the surface energy is provided through adopting C6 coefficients that are more suitable than the standard ones to describe O-O interactions in minerals. A 2 × 2 supercell of the most stable surface (010) was optimized. No surface reconstruction was observed. The resulting structure and surface energy show no difference with respect to those obtained when using the primitive cell. This result validates the (010) surface model here adopted, that will serve as a reference for future studies on adsorption and reactivity of water and carbon dioxide at this interface. © 2015 Wiley Periodicals, Inc.

Dynamical basis set

International Nuclear Information System (INIS)

Blanco, M.; Heller, E.J.

1985-01-01

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

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

Czech Academy of Sciences Publication Activity Database

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

2012-01-01

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

Optimization of auxiliary basis sets for the LEDO expansion and a projection technique for LEDO-DFT.

Science.gov (United States)

Götz, Andreas W; Kollmar, Christian; Hess, Bernd A

2005-09-01

We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO-DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H, Li--F, and Na--Cl. A new method to deal with near-linear dependences in the LEDO expansion basis is introduced, which greatly reduces the computational effort of LEDO-DFT calculations. Numerical results for a test set of small molecules demonstrate the accuracy of electronic energies, structural parameters, dipole moments, and harmonic frequencies. For larger molecular systems the numerical errors introduced by the LEDO approximation can lead to an uncontrollable behavior of the self-consistent field (SCF) process. A projection technique suggested by Löwdin is presented in the framework of LEDO-DFT, which guarantees for SCF convergence. Numerical results on some critical test molecules suggest the general applicability of the auxiliary orbitals presented in combination with this projection technique. Timing results indicate that LEDO-DFT is competitive with conventional density fitting methods. (c) 2005 Wiley Periodicals, Inc.

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

Science.gov (United States)

Feller, David; Dixon, David A

2018-03-08

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

The Dirac Equation in the algebraic approximation. VII. A comparison of molecular finite difference and finite basis set calculations using distributed Gaussian basis sets

NARCIS (Netherlands)

Quiney, H. M.; Glushkov, V. N.; Wilson, S.; Sabin,; Brandas, E

2001-01-01

A comparison is made of the accuracy achieved in finite difference and finite basis set approximations to the Dirac equation for the ground state of the hydrogen molecular ion. The finite basis set calculations are carried out using a distributed basis set of Gaussian functions the exponents and

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

Science.gov (United States)

Feng, Rulin; Peterson, Kirk A

2017-08-28

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

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

Science.gov (United States)

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

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

Directory of Open Access Journals (Sweden)

Eyad K Almaita

2017-03-01

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

Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets.

Science.gov (United States)

Saller, Maximilian A C; Habershon, Scott

2017-07-11

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

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

Science.gov (United States)

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

2017-10-07

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

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

Science.gov (United States)

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

2016-01-01

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

Groebner basis, resultants and the generalized Mandelbrot set

Energy Technology Data Exchange (ETDEWEB)

Geum, Young Hee [Centre of Research for Computational Sciences and Informatics in Biology, Bioindustry, Environment, Agriculture and Healthcare, University of Malaya, 50603 Kuala Lumpur (Malaysia)], E-mail: conpana@empal.com; Hare, Kevin G. [Department of Pure Mathematics, University of Waterloo, Waterloo, Ont., N2L 3G1 (Canada)], E-mail: kghare@math.uwaterloo.ca

2009-10-30

This paper demonstrates how the Groebner basis algorithm can be used for finding the bifurcation points in the generalized Mandelbrot set. It also shows how resultants can be used to find components of the generalized Mandelbrot set.

Groebner basis, resultants and the generalized Mandelbrot set

International Nuclear Information System (INIS)

Geum, Young Hee; Hare, Kevin G.

2009-01-01

This paper demonstrates how the Groebner basis algorithm can be used for finding the bifurcation points in the generalized Mandelbrot set. It also shows how resultants can be used to find components of the generalized Mandelbrot set.

Multiplier convergent series and uniform convergence of mapping ...

Indian Academy of Sciences (India)

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

Localized atomic basis set in the projector augmented wave method

DEFF Research Database (Denmark)

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

2009-01-01

We present an implementation of localized atomic-orbital basis sets in the projector augmented wave (PAW) formalism within the density-functional theory. The implementation in the real-space GPAW code provides a complementary basis set to the accurate but computationally more demanding grid...

Point Set Denoising Using Bootstrap-Based Radial Basis Function.

Directory of Open Access Journals (Sweden)

Khang Jie Liew

Full Text Available 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.

Convergent beam thickness determination of thin foil zirconium specimens

International Nuclear Information System (INIS)

Cann, C.D.

1978-07-01

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

Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

Science.gov (United States)

Gaspari, Roberto; Rapallo, Arnaldo

2008-06-28

In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum

Dynamical pruning of static localized basis sets in time-dependent quantum dynamics

NARCIS (Netherlands)

McCormack, D.A.

2006-01-01

We investigate the viability of dynamical pruning of localized basis sets in time-dependent quantum wave packet methods. Basis functions that have a very small population at any given time are removed from the active set. The basis functions themselves are time independent, but the set of active

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

2011-02-14

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.

Numerical Aspects of Atomic Physics: Helium Basis Sets and Matrix Diagonalization

Science.gov (United States)

Jentschura, Ulrich; Noble, Jonathan

2014-03-01

We present a matrix diagonalization algorithm for complex symmetric matrices, which can be used in order to determine the resonance energies of auto-ionizing states of comparatively simple quantum many-body systems such as helium. The algorithm is based in multi-precision arithmetic and proceeds via a tridiagonalization of the complex symmetric (not necessarily Hermitian) input matrix using generalized Householder transformations. Example calculations involving so-called PT-symmetric quantum systems lead to reference values which pertain to the imaginary cubic perturbation (the imaginary cubic anharmonic oscillator). We then proceed to novel basis sets for the helium atom and present results for Bethe logarithms in hydrogen and helium, obtained using the enhanced numerical techniques. Some intricacies of ``canned'' algorithms such as those used in LAPACK will be discussed. Our algorithm, for complex symmetric matrices such as those describing cubic resonances after complex scaling, is faster than LAPACK's built-in routines, for specific classes of input matrices. It also offer flexibility in terms of the calculation of the so-called implicit shift, which is used in order to ``pivot'' the system toward the convergence to diagonal form. We conclude with a wider overview.

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.

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

International Nuclear Information System (INIS)

Bray, I.; Stelbovics, A.T.

1994-09-01

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

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....

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

International Nuclear Information System (INIS)

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

1990-01-01

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

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

Science.gov (United States)

Raghavendra, Akshay S; Maggiora, Gerald M

2007-01-01

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

On a Convergence of Rational Approximations by the Modified Fourier Basis

Directory of Open Access Journals (Sweden)

Tigran Bakaryan

2017-12-01

Full Text Available We continue investigations of the modified-trigonometric-rational approximations that arise while accelerating the convergence of the modified Fourier expansions by means of rational corrections. Previously, we investigated the pointwise convergence of the rational approximations away from the endpoints and the $L_2$-convergence on the entire interval. Here, we study the convergence at the endpoints and derive the exact constants for the main terms of asymptotic errors. We show that the Fourier-Pade approximations are much more accurate in all frameworks than the modified expansions for sufficiently smooth functions. Moreover, we consider a simplified version of the rational approximations and explore the optimal values of parameters that lead to better accuracy in the framework of the $L_2$-error. Numerical experiments perform comparisons of the rational approximations with the modified Fourier expansions.

Strong convergence of an extragradient-type algorithm for the multiple-sets split equality problem.

Science.gov (United States)

Zhao, Ying; Shi, Luoyi

2017-01-01

This paper introduces a new extragradient-type method to solve the multiple-sets split equality problem (MSSEP). Under some suitable conditions, the strong convergence of an algorithm can be verified in the infinite-dimensional Hilbert spaces. Moreover, several numerical results are given to show the effectiveness of our algorithm.

Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures.

Science.gov (United States)

Papior, Nick R; Calogero, Gaetano; Brandbyge, Mads

2018-06-27

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane wave basis calculations, we show how these states can be captured by adding long-range orbitals to the standard LCAO basis sets for the extreme cases of planar sp 2 (graphene) and curved carbon (C 60 ). In particular, using Bessel functions with a long range as additional basis functions retain a minimal basis size. This provides a smaller and simpler atom-centered basis set compared to the standard pseudo-atomic orbitals (PAOs) with multiple polarization orbitals or by adding non-atom-centered states to the basis.

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.

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

Science.gov (United States)

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

2015-09-08

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

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

Directory of Open Access Journals (Sweden)

Łukasz Rzepnicki

2017-01-01

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

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

OpenAIRE

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimenta...

Almost convergence of triple sequences

OpenAIRE

Ayhan Esi; M.Necdet Catalbas

2013-01-01

In this paper we introduce and study the concepts of almost convergence and almost Cauchy for triple sequences. Weshow that the set of almost convergent triple sequences of 0's and 1's is of the first category and also almost everytriple sequence of 0's and 1's is not almost convergent.Keywords: almost convergence, P-convergent, triple sequence.

Some considerations about Gaussian basis sets for electric property calculations

Science.gov (United States)

Arruda, Priscilla M.; Canal Neto, A.; Jorge, F. E.

Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X = D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

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

Science.gov (United States)

Hellweg, Arnim; Rappoport, Dmitrij

2015-01-14

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

Convergent close-coupling calculations of electron-hydrogen scattering

International Nuclear Information System (INIS)

Bray, Igor; Stelbovics, A.T.

1992-04-01

The convergence of the close-coupling formalism is studied by expanding the target states in an orthogonal L 2 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

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

International Nuclear Information System (INIS)

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe; Head-Gordon, Teresa; Skylaris, Chris-Kriton; Head-Gordon, Martin

2016-01-01

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set produces <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.

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

International Nuclear Information System (INIS)

McDowell, K.; Lewis, L.

1982-01-01

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

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

Science.gov (United States)

Mitin, Alexander V

2013-09-05

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

ACCOUNTING STANDARD SETTING IN THE INTERNATIONAL ARENA: UPDATE ON THE CONVERGENCE PROJECT

Directory of Open Access Journals (Sweden)

Bonaci Carmen Giorgiana

2012-07-01

Full Text Available Our paper contributes to the literature on international accounting by focusing on the standard setting process. As documented by research literature, accounting regulation can enhance corporate governance (Melis and Carta, 2010, corporate reporting being expected to reduce information asymmetry. Based on accounting research and trade literature we first synthesize recent evolutions in the international accounting arena. We therefore position our study within current realities significantly marked by uncertainty in relation to the world wide globalization process. The objective of our paper is to perform an analysis that would help assess further developments of the convergence project. This is done by looking at the current status of the projects being developed under the IASB –FASB collaboration, as well as by developing a comparison between IFRS and US GAAP. The employed research methodology relies on analyzing data provided through the IASB and the FASB’s websites, as well as other official documents being issued by the two Boards. The assessment of the projects was done by reviewing exposure documents and monitoring the Boards’ deliberations, while the developed comparison requires accounting regulations content analysis. Concluding upon the Boards’ ongoing projects, we might identify areas in which convergence seems to be quite close (such as revenue recognition and leasing, but also areas in which convergence becomes even more challenging (such as financial instruments or the particular case of offsetting. Similar to other studies being developed within accounting research and trade literature (SEC 2011: 8 we may conclude that, generally, US GAAP present more detailed, specific requirements than IFRS.

Energy optimized Gaussian basis sets for the atoms T1 - Rn

International Nuclear Information System (INIS)

Faegri, K. Jr.

1987-01-01

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

Mechanical basis of morphogenesis and convergent evolution of spiny seashells

KAUST Repository

Chirat, R.; Moulton, D. E.; Goriely, A.

2013-01-01

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.

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.

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

Science.gov (United States)

Zhu, Wuming; Trickey, S. B.

2017-12-01

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

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

Science.gov (United States)

Zhu, Wuming; Trickey, S B

2017-12-28

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

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

Science.gov (United States)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

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

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

Science.gov (United States)

Hill, J Grant; Peterson, Kirk A

2017-12-28

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

Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

CERN Document Server

Massobrio, C

2003-01-01

Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm sup - sup 1). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm sup - sup 1 to -300 cm sup - sup 1. The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and r...

Localized orbitals vs. pseudopotential-plane waves basis sets: performances and accuracy for molecular magnetic systems

International Nuclear Information System (INIS)

Massobrio, C.; Ruiz, E.

2003-01-01

Density functional theory, in combination with a) a careful choice of the exchange-correlation part of the total energy and b) localized basis sets for the electronic orbital, has become the method of choice for calculating the exchange-couplings in magnetic molecular complexes. Orbital expansion on plane waves can be seen as an alternative basis set especially suited to allow optimization of newly synthesized materials of unknown geometries. However, little is known on the predictive power of this scheme to yield quantitative values for exchange coupling constants J as small as a few hundredths of eV (50-300 cm -1 ). We have used density functional theory and a plane waves basis set to calculate the exchange couplings J of three homodinuclear Cu-based molecular complexes with experimental values ranging from +40 cm -1 to -300 cm -1 . The plane waves basis set proves as accurate as the localized basis set, thereby suggesting that this approach can be reliably employed to predict and rationalize the magnetic properties of molecular-based materials. (author)

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

Directory of Open Access Journals (Sweden)

Kyzym Mykola O.

2016-08-01

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

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

Science.gov (United States)

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

2014-12-01

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

Convergence theorems for Banach space valued integrable multifunctions

Directory of Open Access Journals (Sweden)

Nikolaos S. Papageorgiou

1987-01-01

Full Text Available In this work we generalize a result of Kato on the pointwise behavior of a weakly convergent sequence in the Lebesgue-Bochner spaces LXP(Ω (1≤p≤∞. Then we use that result to prove Fatou's type lemmata and dominated convergence theorems for the Aumann integral of Banach space valued measurable multifunctions. Analogous convergence results are also proved for the sets of integrable selectors of those multifunctions. In the process of proving those convergence theorems we make some useful observations concerning the Kuratowski-Mosco convergence of sets.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-02-15

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

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

International Nuclear Information System (INIS)

Wright, J.S.; Kruus, E.

1986-01-01

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

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.

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

DEFF Research Database (Denmark)

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

2016-01-01

are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results...

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

International Nuclear Information System (INIS)

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

2011-01-01

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

The Convergence of European Business Cycles 1980--2004

Science.gov (United States)

Ormerod, P.

2005-09-01

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.

Convergence

Science.gov (United States)

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

2005-01-01

.p {padding-bottom:6px} Call for Papers: Convergence Guest Editors: Thomas E. Darcie, University of Victoria Robert Doverspike, AT&T Martin Zirngibl, Lucent Technologies Coordinating Associate Editor: Steven K. Korotky, Lucent Technologies 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

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

A two-center-oscillator-basis as an alternative set for heavy ion processes

International Nuclear Information System (INIS)

Tornow, V.; Reinhard, P.G.; Drechsel, D.

1977-01-01

The two-center-oscillator-basis, which is constructed from harmonic oscillator wave functions developing about two different centers, suffers from numerical problems at small center separations due to the overcompleteness of the set. In order to overcome these problems we admix higer oscillator wave functions before the orthogonalization, or antisymmetrization resp. This yields a numerically stable basis set at each center separation. The results obtained for the potential energy suface are comparable with the results of more elaborate models. (orig.) [de

Magnetic anisotropy basis sets for epitaxial (110) and (111) REFe2 nanofilms

International Nuclear Information System (INIS)

Bowden, G J; Martin, K N; Fox, A; Rainford, B D; Groot, P A J de

2008-01-01

Magnetic anisotropy basis sets for the cubic Laves phase rare earth intermetallic REFe 2 compounds are discussed in some detail. Such compounds can be either free standing, or thin films grown in either (110) or (111) mode using molecular beam epitaxy. For the latter, it is useful to rotate to a new coordinate system where the z-axis coincides with the growth axes of the film. In this paper, three symmetry adapted basis sets are given, for multi-pole moments up to n = 12. These sets can be used for free-standing compounds and for (110) and (111) epitaxial films. In addition, the distortion of REFe 2 films, grown on sapphire substrates, is also considered. The distortions are different for the (110) and (111) films. Strain-induced harmonic sets are given for both specific and general distortions. Finally, some predictions are made concerning the preferred direction of easy magnetization in (111) molecular beam epitaxy grown REFe 2 films

Distinguishing the elements of a full product basis set needs only projective measurements and classical communication

International Nuclear Information System (INIS)

Chen Pingxing; Li Chengzu

2004-01-01

Nonlocality without entanglement is an interesting field. A manifestation of quantum nonlocality without entanglement is the possible local indistinguishability of orthogonal product states. In this paper we analyze the character of operators to distinguish the elements of a full product basis set in a multipartite system, and show that distinguishing perfectly these product bases needs only local projective measurements and classical communication, and these measurements cannot damage each product basis. Employing these conclusions one can discuss local distinguishability of the elements of any full product basis set easily. Finally we discuss the generalization of these results to the locally distinguishability of the elements of incomplete product basis set

Log-binomial models: exploring failed convergence.

Science.gov (United States)

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

2013-12-13

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

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

Science.gov (United States)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

NARCIS (Netherlands)

Dyall, K.G.; Gomes, A.S.P.; Visscher, L.

2010-01-01

Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-05-21

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

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

Czech Academy of Sciences Publication Activity Database

Csonka, G. I.; Kaminský, Jakub

2011-01-01

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

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.

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

2010-01-01

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...... values are very similar for both basis sets, thus confirming previous conclusions on the intrinsic accuracy of CC2 and CCSDR(3). This similarity justifies the use of CC2- or CCSDR(3)-based corrections to account for basis set incompleteness in CC3 studies of vertical excitation energies. For oscillator...

Density by Moduli and Lacunary Statistical Convergence

Directory of Open Access Journals (Sweden)

Vinod K. Bhardwaj

2016-01-01

Full Text Available We have introduced and studied a new concept of f-lacunary statistical convergence, where f is an unbounded modulus. It is shown that, under certain conditions on a modulus f, the concepts of lacunary strong convergence with respect to a modulus f and f-lacunary statistical convergence are equivalent on bounded sequences. We further characterize those θ for which Sθf=Sf, where Sθf and Sf denote the sets of all f-lacunary statistically convergent sequences and f-statistically convergent sequences, respectively. A general description of inclusion between two arbitrary lacunary methods of f-statistical convergence is given. Finally, we give an Sθf-analog of the Cauchy criterion for convergence and a Tauberian theorem for Sθf-convergence is also proved.

Convergent Close-Coupling Calculations for Electron-Atom and Electron-Molecule Scattering

International Nuclear Information System (INIS)

Fursa, Dmitry; Zammit, M.C.; Bostock, C.J.; Bray, I.

2014-01-01

The Convergent Close-Coupling (CCC) method developed in our group has been applied extensively to study electron-atom/ion collisions and recently has been extended to electron collisions with diatomic molecules. This approach relies on the ability to represent the infinite number of target bound states and its continuum via a finite number of states obtained by a diagonalization of the target in a square-integrable (Sturmian) one-electron basis. We normally use a Laguerre basis though other choices are possible, for example a boxed-based basis or a B-spline basis. The choice of the basis is governed by the physical problem under consideration. As the size of a Sturmian basis increases the calculated negative energy states (relative to the corresponding ionization stage of the target) converge to the target true bound states and the positive energy states provide an increasingly dense representation of the target continuum. We then perform a multichannel expansion of the total (projectile plus target electrons) wave function and formulate a set of close-coupling equations. These equations are transformed into momentum space where they take the form of the Lippmann-Schwinger equations for the T-matrix. A solution of the T-matrix equations is obtained at each total energy E by converting them into a set of linear equations that are solved by standard techniques. We perform a partial-wave expansion of the projectile wave function and take into account the symmetry of the scattering system (e.g, total spin, parity, etc.) in order to reduce the size of the coupled equations and make calculations feasible. As soon as the T-matrix is obtained we can evaluate scattering amplitudes and cross sections for the transitions of interest. For the case of molecular targets the formulation is done within the fixed-nuclei approximation. We adopt a single-centre approach in CCC calculations. This allows us to utilize a great deal of computational development thoroughly tested for

Harmonization of interests as a methodological basis of logistics

Directory of Open Access Journals (Sweden)

V. V. Baginova

2015-01-01

Full Text Available The article is devoted to the methodology of logistics. The basis of this methodology is the harmonization of interests of all participants of process of distribution. The methodology consists of a refusal from a fragmented approach to the management of merchandise, the use of categories of economic trade-offs, the open exchange of information and joint determination of the final price of the goods, based on the convergence of cost and value pricing methods and tariff setting.

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

Science.gov (United States)

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

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.

Global Convergence of a Modified LS Method

Directory of Open Access Journals (Sweden)

Liu JinKui

2012-01-01

Full Text Available The LS method is one of the effective conjugate gradient methods in solving the unconstrained optimization problems. The paper presents a modified LS method on the basis of the famous LS method and proves the strong global convergence for the uniformly convex functions and the global convergence for general functions under the strong Wolfe line search. The numerical experiments show that the modified LS method is very effective in practice.

Convergent J-matrix calculation of the Poet-Temkin model of electron-hydrogen scattering

International Nuclear Information System (INIS)

Konovalov, D.A.; McCarthy, I.E.

1994-01-01

It is shown that the Poet-Temkin model of electron-hydrogen scattering could be solved to any required accuracy using the J-matrix method. The convergence in the basis size is achieved to an accuracy of better than 2% with the inclusion of 37 basis L 2 functions. Previously observed pseudoresonances in the J-matrix calculation naturally disappear with an increase in basis size. No averaging technique is necessary to smooth the convergent J-matrix results. (Author)

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.

Convergence of barycentric coordinates to barycentric kernels

KAUST Repository

Kosinka, Jiří ; Barton, Michael

2016-01-01

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.

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

KAUST Repository

Shuttleworth, I.G.

2015-01-01

© 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.

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.

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

International Nuclear Information System (INIS)

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

2008-01-01

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

Convergence analysis for column-action methods in image reconstruction

DEFF Research Database (Denmark)

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

2016-01-01

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

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

International Nuclear Information System (INIS)

Dunnington, Benjamin D.; Schmidt, J. R.

2015-01-01

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

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

International Nuclear Information System (INIS)

Hjorth-Jensen, M.; Osnes, E.; Muether, H.; Schmid, K.W.

1990-02-01

The convergence of the expansion for the effective interaction is studied considering as example the shell model for the nuclei 18 O and 18 F. 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

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

International Nuclear Information System (INIS)

Caravaca, M A; Casali, R A

2005-01-01

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

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

International Nuclear Information System (INIS)

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

1979-01-01

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

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

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-06-07

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

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.

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......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...

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......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...

Do convergent developmental mechanisms underlie convergent phenotypes?

Science.gov (United States)

Wray, Gregory A.

2002-01-01

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

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

DEFF Research Database (Denmark)

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

1999-01-01

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

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.

Effects of radiation-counselling convergence education on radiation awareness

International Nuclear Information System (INIS)

Seoung, Youl Hun

2017-01-01

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

Effects of radiation-counselling convergence education on radiation awareness

Energy Technology Data Exchange (ETDEWEB)

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

2017-06-15

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

On the convergence of multigroup discrete-ordinates approximations

International Nuclear Information System (INIS)

Victory, H.D. Jr.; Allen, E.J.; Ganguly, K.

1987-01-01

Our analysis is divided into two distinct parts which we label for convenience as Part A and Part B. In Part A, we demonstrate that the multigroup discrete-ordinates approximations are well-defined and converge to the exact transport solution in any subcritical setting. For the most part, we focus on transport in two-dimensional Cartesian geometry. A Nystroem technique is used to extend the discrete ordinates multigroup approximates to all values of the angular and energy variables. Such an extension enables us to employ collectively compact operator theory to deduce stability and convergence of the approximates. In Part B, we perform a thorough convergence analysis for the multigroup discrete-ordinates method for an anisotropically-scattering subcritical medium in slab geometry. The diamond-difference and step-characteristic spatial approximation methods are each studied. The multigroup neutron fluxes are shown to converge in a Banach space setting under realistic smoothness conditions on the solution. This is the first thorough convergence analysis for the fully-discretized multigroup neutron transport equations

Svecofennian orogeny in an evolving convergent margin setting

Science.gov (United States)

Korja, Annakaisa

2015-04-01

The dominant tectonic mode changes from extension to convergence at around 1.9 Ga in Fennoscandian. The lithological record suggests short lived subduction-related magmatic events followed by deformation and low-pressure high temperature metamorphism. At around 1.8 Ga the subduction systems seem to have stabilized implying continuous supply of oceanic lithosphere. The evolution of the convergent margin is recorded in the rock record and crustal architecture of the long lived Svecofennian orogeny (1.9-1.7 Ga). A closer look at the internal structure of the Svecofennian orogen reveals distinct regional differences. The northern and central parts of the Svecofennian orogen that have been formed during the initial accretionary phase - or compilation of the nucleus - have a thick three-layer crust and with thick mafic lower crust (10-30 km) and block-like internal architecture. Reflection profiles (FIRE1-3) image listric structures flattening on crustal scale décollement zones at the upper-middle crust and middle-upper crust boundaries. The crustal architecture together with large volumes of exposed granitoid rocks suggests spreading of the orogen and the development of an orogenic plateau west of the continental convergence boundary. The architecture is reminiscent of a large hot orogen. Within the western and southwestern part of the Svecofennian orogen (BABEL B, 1, 2, 3&4), which have been envisioned to have formed during continuous subduction phase, the crust is thinner (45-50 km) and it is hosting crustal blocks having one to two crustal layers. Layering is poorly developed in crustal blocks that are found S-SW of NE-dipping mantle reflections previously interpreted as paleo-subduction zones. Within these blocks, the crustal scale reflective structures dip NE (prowedge) or form pop-up wedges (uplifted plug) above the paleo-subduction zones. Crustal blocks with well-developed two-layer crust are located NE of the paleo-subduction zone. The architecture can be

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

Directory of Open Access Journals (Sweden)

Raikov Alexander

2018-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

Chen, Peng, E-mail: peng@ices.utexas.edu [The Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 East 24th Street, Stop C0200, Austin, TX 78712-1229 (United States); Schwab, Christoph, E-mail: christoph.schwab@sam.math.ethz.ch [Seminar für Angewandte Mathematik, Eidgenössische Technische Hochschule, Römistrasse 101, CH-8092 Zürich (Switzerland)

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

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

Science.gov (United States)

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies 0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

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.

Efficient computation of smoothing splines via adaptive basis sampling

KAUST Repository

Ma, Ping; Huang, Jianhua Z.; Zhang, Nan

2015-01-01

© 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.

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

DEFF Research Database (Denmark)

Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub

2013-01-01

, 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......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...... 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...

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

Energy Technology Data Exchange (ETDEWEB)

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

2005-09-21

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

The convergence of European business cycles 1978-2000

Science.gov (United States)

Ormerod, Paul; Mounfield, Craig

2002-05-01

The degree of convergence of the business cycles of the economies of the European Union (EU) 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. We consider the annual rates of real GDP growth on a quarterly basis in the large core economies of the EU (France, Germany and Italy, plus The Netherlands) over the period 1978Q1-2000Q3. 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 recently applied successfully in the physics journals to financial markets data. We find that the correlations between the growth rates 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 are now, if anything, even more closely correlated. As a benchmark for comparison, we add a series to the EU core data set which by construction is uncorrelated with these business cycles. We then analyse the EU core plus Spain, a country which has attached great importance to greater integration with Europe. In the early part of the period examined, the results are very similar to those obtained with the data set of the EU core plus the random series. However, there is a clear trend in the results, which provide strong evidence to support the view that the Spanish economy has now become closely converged with the core EU economies in terms of its movements over the business cycle. In contrast, the results obtained with a data set of the EU core plus the UK show no such trend. In the

A class of convergent neural network dynamics

Science.gov (United States)

Fiedler, Bernold; Gedeon, Tomáš

1998-01-01

We consider a class of systems of differential equations in Rn which exhibits convergent dynamics. We find a Lyapunov function and show that every bounded trajectory converges to the set of equilibria. Our result generalizes the results of Cohen and Grossberg (1983) for convergent neural networks. It replaces the symmetry assumption on the matrix of weights by the assumption on the structure of the connections in the neural network. We prove the convergence result also for a large class of Lotka-Volterra systems. These are naturally defined on the closed positive orthant. We show that there are no heteroclinic cycles on the boundary of the positive orthant for the systems in this class.

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

NARCIS (Netherlands)

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

2016-01-01

Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the

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.

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

Science.gov (United States)

Walicka, A.

2018-02-01

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

Geometric convergence of some two-point Pade approximations

International Nuclear Information System (INIS)

Nemeth, G.

1983-01-01

The geometric convergences of some two-point Pade approximations are investigated on the real positive axis and on certain infinite sets of the complex plane. Some theorems concerning the geometric convergence of Pade approximations are proved, and bounds on geometric convergence rates are given. The results may be interesting considering the applications both in numerical computations and in approximation theory. As a specific case, the numerical calculations connected with the plasma dispersion function may be performed. (D.Gy.)

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

International Nuclear Information System (INIS)

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

2006-01-01

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

Variations in accommodation and convergence responses in a minimally controlled photorefractive setting.

Science.gov (United States)

Horwood, A M; Turner, J E; Houston, S M; Riddell, P M

2001-11-01

A remote haploscopic photorefractor, designed for assessment of accommodation and convergence in infants and clinical groups, was used to determine heterophoria accommodative convergence/accommodation (AC/A) ratios in normal naïve adults. These were compared with conventional clinical measures. Twenty-one naïve subjects were used to compare occluded and unoccluded prism cover test responses with the remote haploscopic photorefractor using a text and picture target. Although luminance was generally low for both targets, binocular vergences were appropriate for target demand in both studies. Binocular accommodation showed greater lag for the highest target accommodative demand and the less demanding target. Occlusion not only reduced vergence response, but also frequently caused a marked reduction in accommodation, especially to the picture target. Normal mean AC/A values were found, but with wide variations between individual subjects. Although mean accommodation, vergence, and AC/A values were comparable with published data, we suggest that in these conditions using naïve subjects, accommodation is frequently inaccurate, especially on occlusion, without concomitant loss of vergence, at least at low light levels. Accommodative convergence may play a less important part in, and other cues contribute more to, the near reflex than has been previously suggested.

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

Science.gov (United States)

Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg

2017-03-01

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O ( N 4 ) , with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

Science.gov (United States)

Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

2011-10-01

The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.

Text experiments of disk chopper with supermirror converging system

International Nuclear Information System (INIS)

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

2001-01-01

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

On convergence of nuclear and correlation operators in Hilbert space

International Nuclear Information System (INIS)

Kubrusly, C.S.

1985-01-01

The convergence of sequences of nuclear operators on a separable Hilbert space is studied. Emphasis is given to trace-norm convergence, which is a basic property in stochastic systems theory. Obviously trace-norm convergence implies uniform convergence. The central theme of the paper focus the opposite way, by investigating when convergence in a weaker topology turns out to imply convergence in a stronger topology. The analysis carried out here is exhaustive in the following sense. All possible implications within a selected set of asymptotic properties for sequences of nuclear operators are established. The special case of correlation operators is also considered in detail. (Author) [pt

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

Directory of Open Access Journals (Sweden)

Ioana Sorina Mihuț

2013-07-01

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

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

International Nuclear Information System (INIS)

Taurian, O.E.

1984-01-01

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

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

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

International Nuclear Information System (INIS)

Heintz, H.; Spragins, R.

2000-01-01

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

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.

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.

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

Science.gov (United States)

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

2009-04-01

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

Ultrasound beam transmission using a discretely orthogonal Gaussian aperture basis

Science.gov (United States)

Roberts, R. A.

2018-04-01

Work is reported on development of a computational model for ultrasound beam transmission at an arbitrary geometry transmission interface for generally anisotropic materials. The work addresses problems encountered when the fundamental assumptions of ray theory do not hold, thereby introducing errors into ray-theory-based transmission models. Specifically, problems occur when the asymptotic integral analysis underlying ray theory encounters multiple stationary phase points in close proximity, due to focusing caused by concavity on either the entry surface or a material slowness surface. The approach presented here projects integrands over both the transducer aperture and the entry surface beam footprint onto a Gaussian-derived basis set, thereby distributing the integral over a summation of second-order phase integrals which are amenable to single stationary phase point analysis. Significantly, convergence is assured provided a sufficiently fine distribution of basis functions is used.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

Science.gov (United States)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the

The dominance of the IT industry in a converging ICT ecosystem

DEFF Research Database (Denmark)

Henten, Anders; Tadayoni, Reza

2015-01-01

in order to discuss the emerging relations of dominance in the ICT area. First, there is a comparison of the basic technological properties of Internet communications and telecoms. Furthermore, there are two cases: One on the smartphone market and one on OTT TV. The two cases have an exemplary character......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...

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)

Sood, Avnet; Forster, R. Arthur; Parsons, D. Kent

2001-01-01

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 k eff answer was given with the standard deviation and three confidence intervals that contained the analytic k eff . 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 k eff confidence intervals for these deliberately ill-posed problems did not include the analytic k eff value. In no case did a bad confidence interval go undetected. Warning messages were given signaling that

Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations

Energy Technology Data Exchange (ETDEWEB)

Feller, D.F.

1979-01-01

The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.

Multicloud: Multigrid convergence with a meshless operator

International Nuclear Information System (INIS)

Katz, Aaron; Jameson, Antony

2009-01-01

The primary objective of this work is to develop and test a new convergence acceleration technique we call multicloud. Multicloud is well-founded in the mathematical basis of multigrid, but relies on a meshless operator on coarse levels. The meshless operator enables extremely simple and automatic coarsening procedures for arbitrary meshes using arbitrary fine level discretization schemes. The performance of multicloud is compared with established multigrid techniques for structured and unstructured meshes for the Euler equations on two-dimensional test cases. Results indicate comparable convergence rates per unit work for multicloud and multigrid. However, because of its mesh and scheme transparency, multicloud may be applied to a wide array of problems with no modification of fine level schemes as is often required with agglomeration techniques. The implication is that multicloud can be implemented in a completely modular fashion, allowing researchers to develop fine level algorithms independent of the convergence accelerator for complex three-dimensional problems.

Spectral properties of minimal-basis-set orbitals: Implications for molecular electronic continuum states

Science.gov (United States)

Langhoff, P. W.; Winstead, C. L.

Early studies of the electronically excited states of molecules by John A. Pople and coworkers employing ab initio single-excitation configuration interaction (SECI) calculations helped to simulate related applications of these methods to the partial-channel photoionization cross sections of polyatomic molecules. The Gaussian representations of molecular orbitals adopted by Pople and coworkers can describe SECI continuum states when sufficiently large basis sets are employed. Minimal-basis virtual Fock orbitals stabilized in the continuous portions of such SECI spectra are generally associated with strong photoionization resonances. The spectral attributes of these resonance orbitals are illustrated here by revisiting previously reported experimental and theoretical studies of molecular formaldehyde (H2CO) in combination with recently calculated continuum orbital amplitudes.

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

Convergence of derivatives for certain mixed Szasz-Beta operators

Science.gov (United States)

Gupta, Vijay; Noor, Muhammad Aslam

2006-09-01

In this paper we study the mixed summation-integral type operators having Szasz and Beta basis functions in summation and integration, respectively, we obtain the rate of point-wise convergence, a Voronovskaja type asymptotic formula and an error estimate in simultaneous approximation.

Converging Information and Communication Systems

DEFF Research Database (Denmark)

Øst, Alexander

2003-01-01

in the future to have - significant importance to the process and consequences of the convergence. The project focuses on the appliances, i.e. the TV sets, the computers and their peripheral equipment. It also takes into account the infrastructure and signals, which contain and deliver the information...

Evolution and convergence in telecommunications

Energy Technology Data Exchange (ETDEWEB)

Radicella, S; Grilli, D [Abdus Salam ICTP, Trieste (Italy)

2002-12-15

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.

Evolution and convergence in telecommunications

International Nuclear Information System (INIS)

Radicella, S.; Grilli, D.

2002-01-01

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

Convergence accommodation to convergence CA/C ratio: convergence versus divergence.

Science.gov (United States)

Simmons, Joshua M; Firth, Alison Y

2014-09-01

To determine whether the convergence accommodation to convergence (CA/C) ratio during divergence with base-in (BI) prisms is of a similar or different magnitude to that measured during convergence with base-out (BO) prisms. Eighteen participants with normal binocular single vision were recruited. The participants viewed a pseudo-Gaussian target, which consisted of a light emitting diode (LED) behind a diffusing screen at 40 cm. After 5 minutes of dark adaptation, the refractive status of the eye was measured without any prism using a Shin-Nippon SRW-5000 autorefractor. The participant held the selected prism (5Δ or 10Δ BO or BI, counterbalanced) in front of their right eye and obtained a single, fused image of the target while refractive measures were taken with each. A 30-second rest period was given between measurements. The mean age of the participants was 20.6±3.22 years. The mean CA/C ratios for the 5Δ BO, 10Δ BO, 5Δ BI, and 10Δ BI were 0.108 (±0.074) D/Δ, 0.110 (±0.056) D/Δ, 0.100 (±0.090) D/Δ, and 0.089 (±0.055) D/Δ, respectively. A 2-factor repeated measures ANOVA found that the CA/C ratio did not significantly change with differing levels of prism-induced convergence and divergence (p=0.649). Change in accommodation induced by manipulating vergence is similar whether convergence or divergence are induced. The CA/C ratio did not show any change with differing levels of prism-induced convergence and divergence.

A closer look at the tritanopic convergence point

NARCIS (Netherlands)

Walraven, P.L.

1974-01-01

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

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

2015-08-07

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 methods

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

International Nuclear Information System (INIS)

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

2015-01-01

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

Convergence of the Light-Front Coupled-Cluster Method in Scalar Yukawa Theory

Science.gov (United States)

Usselman, Austin

We use Fock-state expansions and the Light-Front Coupled-Cluster (LFCC) method to study mass eigenvalue problems in quantum field theory. Specifically, we study convergence of the method in scalar Yukawa theory. In this theory, a single charged particle is surrounded by a cloud of neutral particles. The charged particle can create or annihilate neutral particles, causing the n-particle state to depend on the n + 1 and n - 1-particle state. Fock state expansion leads to an infinite set of coupled equations where truncation is required. The wave functions for the particle states are expanded in a basis of symmetric polynomials and a generalized eigenvalue problem is solved for the mass eigenvalue. The mass eigenvalue problem is solved for multiple values for the coupling strength while the number of particle states and polynomial basis order are increased. Convergence of the mass eigenvalue solutions is then obtained. Three mass ratios between the charged particle and neutral particles were studied. This includes a massive charged particle, equal masses and massive neutral particles. Relative probability between states can also be explored for more detailed understanding of the process of convergence with respect to the number of Fock sectors. The reliance on higher order particle states depended on how large the mass of the charge particle was. The higher the mass of the charged particle, the more the system depended on higher order particle states. The LFCC method solves this same mass eigenvalue problem using an exponential operator. This exponential operator can then be truncated instead to form a finite system of equations that can be solved using a built in system solver provided in most computational environments, such as MatLab and Mathematica. First approximation in the LFCC method allows for only one particle to be created by the new operator and proved to be not powerful enough to match the Fock state expansion. The second order approximation allowed one

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.

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

Science.gov (United States)

2010-10-01

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

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.

Measuring Convergence using Dynamic Equilibrium Models: Evidence from Chinese Provinces

DEFF Research Database (Denmark)

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

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

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

International Nuclear Information System (INIS)

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

2003-01-01

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

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

International Nuclear Information System (INIS)

Bray, I.; Konovalov, D.A.; McCarthy, I.E.

1990-08-01

An L 2 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 L 2 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

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

Directory of Open Access Journals (Sweden)

A. Alotaibi

2014-01-01

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

Economic convergence and climate policy

International Nuclear Information System (INIS)

Ciscar, J.C.; Soria, A.

2000-01-01

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

Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

Energy Technology Data Exchange (ETDEWEB)

Torralba, A S; Brazdova, V; Gillan, M J; Bowler, D R [Materials Simulation Laboratory, UCL, Gower Street, London WC1E 6BT (United Kingdom); Todorovic, M; Miyazaki, T [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Choudhury, R [London Centre for Nanotechnology, UCL, 17-19 Gordon Street, London WC1H 0AH (United Kingdom)], E-mail: david.bowler@ucl.ac.uk

2008-07-23

Various aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.

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

International Nuclear Information System (INIS)

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

2003-01-01

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

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.

Post-convergence automatic differentiation of iterative schemes

International Nuclear Information System (INIS)

Azmy, Y.Y.

1997-01-01

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

Technology assessment using NBIC convergence

International Nuclear Information System (INIS)

Vaseashta, Ashok

2009-01-01

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

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Science.gov (United States)

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

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

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…

Converged G W quasiparticle energies for transition metal oxide perovskites

Science.gov (United States)

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

2018-02-01

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

Relatively Inexact Proximal Point Algorithm and Linear Convergence Analysis

Directory of Open Access Journals (Sweden)

Ram U. Verma

2009-01-01

Full Text Available Based on a notion of relatively maximal (m-relaxed monotonicity, the approximation solvability of a general class of inclusion problems is discussed, while generalizing Rockafellar's theorem (1976 on linear convergence using the proximal point algorithm in a real Hilbert space setting. Convergence analysis, based on this new model, is simpler and compact than that of the celebrated technique of Rockafellar in which the Lipschitz continuity at 0 of the inverse of the set-valued mapping is applied. Furthermore, it can be used to generalize the Yosida approximation, which, in turn, can be applied to first-order evolution equations as well as evolution inclusions.

Learning by Investing, Embodiment, and Speed of Convergence

DEFF Research Database (Denmark)

Groth, Christian; Wendner, Ronald

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

Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

International Nuclear Information System (INIS)

Lazariev, A; Graveron-Demilly, D; Allouche, A-R; Aubert-Frécon, M; Fauvelle, F; Piotto, M; Elbayed, K; Namer, I-J; Van Ormondt, D

2011-01-01

High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1 H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed

Optimization of metabolite basis sets prior to quantitation in magnetic resonance spectroscopy: an approach based on quantum mechanics

Science.gov (United States)

Lazariev, A.; Allouche, A.-R.; Aubert-Frécon, M.; Fauvelle, F.; Piotto, M.; Elbayed, K.; Namer, I.-J.; van Ormondt, D.; Graveron-Demilly, D.

2011-11-01

High-resolution magic angle spinning (HRMAS) nuclear magnetic resonance (NMR) is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. The need to monitor diseases and pharmaceutical follow-up requires an automatic quantitation of HRMAS 1H signals. However, for several metabolites, the values of chemical shifts of proton groups may slightly differ according to the micro-environment in the tissue or cells, in particular to its pH. This hampers the accurate estimation of the metabolite concentrations mainly when using quantitation algorithms based on a metabolite basis set: the metabolite fingerprints are not correct anymore. In this work, we propose an accurate method coupling quantum mechanical simulations and quantitation algorithms to handle basis-set changes. The proposed algorithm automatically corrects mismatches between the signals of the simulated basis set and the signal under analysis by maximizing the normalized cross-correlation between the mentioned signals. Optimized chemical shift values of the metabolites are obtained. This method, QM-QUEST, provides more robust fitting while limiting user involvement and respects the correct fingerprints of metabolites. Its efficiency is demonstrated by accurately quantitating 33 signals from tissue samples of human brains with oligodendroglioma, obtained at 11.7 tesla. The corresponding chemical shift changes of several metabolites within the series are also analyzed.

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

Science.gov (United States)

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

1999-01-01

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

The IASB and FASB Convergence Process: Current Developments

Directory of Open Access Journals (Sweden)

Saher Aqel

2012-04-01

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

Isotropy analyses of the Planck convergence map

Science.gov (United States)

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

2018-01-01

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

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

OpenAIRE

Ball, Simeon; De Beule, Jan

2012-01-01

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

Uniform Statistical Convergence on Time Scales

Directory of Open Access Journals (Sweden)

Yavuz Altin

2014-01-01

Full Text Available We will introduce the concept of m- and (λ,m-uniform density of a set and m- and (λ,m-uniform statistical convergence on an arbitrary time scale. However, we will define m-uniform Cauchy function on a time scale. Furthermore, some relations about these new notions are also obtained.

An examination of intrinsic errors in electronic structure methods using the Environmental Molecular Sciences Laboratory computational results database and the Gaussian-2 set

International Nuclear Information System (INIS)

Feller, D.; Peterson, K.A.

1998-01-01

The Gaussian-2 (G2) collection of atoms and molecules has been studied with Hartree endash Fock and correlated levels of theory, ranging from second-order perturbation theory to coupled cluster theory with noniterative inclusion of triple excitations. By exploiting the systematic convergence properties of the correlation consistent family of basis sets, complete basis set limits were estimated for a large number of the G2 energetic properties. Deviations with respect to experimentally derived energy differences corresponding to rigid molecules were obtained for 15 basis set/method combinations, as well as the estimated complete basis set limit. The latter values are necessary for establishing the intrinsic error for each method. In order to perform this analysis, the information generated in the present study was combined with the results of many previous benchmark studies in an electronic database, where it is available for use by other software tools. Such tools can assist users of electronic structure codes in making appropriate basis set and method choices that will increase the likelihood of achieving their accuracy goals without wasteful expenditures of computer resources. copyright 1998 American Institute of Physics

NEWS AND INSIGHTS ON THE CONVERGENCE OF IFRS - U.S. GAAP

Directory of Open Access Journals (Sweden)

Ionela Cristina Breahna Pravat

2013-12-01

Full Text Available International accounting convergence is a highly complex process that began decades ago, emphasized globalization being the main factor that determined setters, professional bodies, investors to become aware of the importance of completing this process, namely the development and implementation of a common set of standards covering all areas of financial reporting. This objective was initially assumed by the International Accounting Standards Committee (IASC, now the International Accounting Standards Board (IASB.In this respect, at first it is noted the convergence of U.S. standards with the international ones, respectively the convergence of U.S. GAAP - IFRS standards, that, at least in theory, are not so different from each other, as we can say that, just as IFRS, U.S. GAAP were designed as a system of principles-based accounting. In reality, the U.S. standards system has proven to be more of a rules-based accounting system, unlike his international equivalent/counterpart. And the current state of convergence of the two sets of rules still reflects significant differences, plus the opposition of some entities to accept international standards.

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

Science.gov (United States)

Powell, Russell; Mariscal, Carlos

2015-12-06

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.

ANALYSIS OF CONVERGENCE WITHIN THE EUROPEAN UNION SIGMA AND BETA CONVERGENCE

Directory of Open Access Journals (Sweden)

Begu Liviu-Stelian

2010-12-01

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

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

NARCIS (Netherlands)

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

2010-01-01

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

Multiple episodes of convergence in genes of the dim light vision pathway in bats.

Directory of Open Access Journals (Sweden)

Yong-Yi Shen

Full Text Available 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 (Emballonuridae are echolocating and have monocular vision; however, they both have relatively large eyes and rely more on rod vision to find food and navigate in the night. We found that the genes CRX, which plays an essential role in the differentiation of photoreceptor cells, SAG, which is involved in the desensitization of the photoactivated transduction cascade, and the photoreceptor gene RH, which is directly responsible for the perception of dim light, have undergone parallel sequence evolution in two divergent lineages of bats with larger eyes (Pteropodidae and Emballonuroidea. The multiple convergent events in the network of genes essential for rod vision is a rare phenomenon that illustrates the importance of investigating pathways and networks in the evolution of the molecular basis of phenotypic convergence.

Economic Growth, Convergence and Innovation in the EU Regions

Directory of Open Access Journals (Sweden)

Tiiu Paas

2012-12-01

Full Text Available The paper focuses on quantitative assessment of the innovation’s role in explaining regional disparities and convergence in Europe. The empirical part of the study bases on the regional GDP pc and innovation indicators on the EU-27 NUTS2 level regions. Based on the selected set of initial regional innovation indicators and using the principal components factor analysis method, three composite indicators of regional innovation capacity are extracted. Estimating convergence equations, we noticed that regional innovations tend to increase inter-regional differences, at least during the short-run period. Thus, if regional income convergence is a policy target, additional policy measures beside innovation activities should be effectively implemented.

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

KAUST Repository

Richard, Ryan M.

2016-01-05

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

Convergence theorems for certain classes of nonlinear mappings

International Nuclear Information System (INIS)

Chidume, C.E.

1992-01-01

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

Zeroth-order exchange energy as a criterion for optimized atomic basis sets in interatomic force calculations

International Nuclear Information System (INIS)

Varandas, A.J.C.

1980-01-01

A suggestion is made for using the zeroth-order exchange term, at the one-exchange level, in the perturbation development of the interaction energy as a criterion for optmizing the atomic basis sets in interatomic force calculations. The approach is illustrated for the case of two helium atoms. (orig.)

Strong Convergence of Monotone Hybrid Method for Maximal Monotone Operators and Hemirelatively Nonexpansive Mappings

Directory of Open Access Journals (Sweden)

Chakkrid Klin-eam

2009-01-01

Full Text Available We prove strong convergence theorems for finding a common element of the zero point set of a maximal monotone operator and the fixed point set of a hemirelatively nonexpansive mapping in a Banach space by using monotone hybrid iteration method. By using these results, we obtain new convergence results for resolvents of maximal monotone operators and hemirelatively nonexpansive mappings in a Banach space.

The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets

International Nuclear Information System (INIS)

Kollmar, Christian; Neese, Frank

2014-01-01

The role of the static Kohn-Sham (KS) response function describing the response of the electron density to a change of the local KS potential is discussed in both the theory of the optimized effective potential (OEP) and the so-called inverse Kohn-Sham problem involving the task to find the local KS potential for a given electron density. In a general discussion of the integral equation to be solved in both cases, it is argued that a unique solution of this equation can be found even in case of finite atomic orbital basis sets. It is shown how a matrix representation of the response function can be obtained if the exchange-correlation potential is expanded in terms of a Schmidt-orthogonalized basis comprising orbitals products of occupied and virtual orbitals. The viability of this approach in both OEP theory and the inverse KS problem is illustrated by numerical examples

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-07-15

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

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

International Nuclear Information System (INIS)

Bainbridge, William S.; Roco, Mihail C.

2016-01-01

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

IT-BT convergence technology

International Nuclear Information System (INIS)

2012-12-01

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

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

KAUST Repository

Colcombet, Jean

2016-12-22

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

Convergent dynamics for multistable delayed neural networks

International Nuclear Information System (INIS)

Shih, Chih-Wen; Tseng, Jui-Pin

2008-01-01

This investigation aims at developing a methodology to establish convergence of dynamics for delayed neural network systems with multiple stable equilibria. The present approach is general and can be applied to several network models. We take the Hopfield-type neural networks with both instantaneous and delayed feedbacks to illustrate the idea. We shall construct the complete dynamical scenario which comprises exactly 2 n stable equilibria and exactly (3 n − 2 n ) unstable equilibria for the n-neuron network. In addition, it is shown that every solution of the system converges to one of the equilibria as time tends to infinity. The approach is based on employing the geometrical structure of the network system. Positively invariant sets and componentwise dynamical properties are derived under the geometrical configuration. An iteration scheme is subsequently designed to confirm the convergence of dynamics for the system. Two examples with numerical simulations are arranged to illustrate the present theory

Convergence in Multispecies Interactions

OpenAIRE

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

2016-01-01

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

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

Science.gov (United States)

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

2018-05-01

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

Convergence analysis of neutronic/thermohydraulic coupling behavior of SCWR

International Nuclear Information System (INIS)

Liu, Shichang; Cai, Jiejin

2013-01-01

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

Basis set effects on the energy of intramolecular O-H...halogen hydrogen bridges in ortho-halophenols and 2,4-dihalo-malonaldehyde

International Nuclear Information System (INIS)

Buemi, Giuseppe

2004-01-01

Ab initio calculations of hydrogen bridge energies (E HB ) of 2-halophenols were carried out at various levels of sophistication using a variety of basis sets in order to verify their ability in reproducing the experimentally-determined gas phase ordering, and the related experimental frequencies of the O-H vibration stretching mode. The semiempirical AM1 and PM3 approaches were adopted, too. Calculations were extended to the O-H...X bridge of a particular conformation of 2,4-dihalo-malonaldehyde. The results and their trend with respect to the electronegativity of the halogen series are highly dependant on the basis set. The less sophisticated 3-21G, CEP121G and LANL2DZ basis sets (with and without correlation energy inclusion) predict E HB decreasing on decreasing the electronegativity power whilst the opposite is generally found when more extended bases are used. However, all high level calculations confirm the nearly negligible energy differences between the examined O-H...X bridges

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

International Nuclear Information System (INIS)

Lv Jiancheng; Yi Zhang

2007-01-01

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

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

KAUST Repository

Ferreira, Rita C.; Gomes, Diogo A.

2014-01-01

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.

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.

Network Convergence

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. Network Convergence. User is interested in application and content - not technical means of distribution. Boundaries between distribution channels fade out. Network convergence leads to seamless application and content solutions.

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

International Nuclear Information System (INIS)

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

1984-01-01

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

Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

Science.gov (United States)

Nagata, Takeshi; Iwata, Suehiro

2004-02-22

The locally projected self-consistent field molecular orbital method for molecular interaction (LP SCF MI) is reformulated for multifragment systems. For the perturbation expansion, two types of the local excited orbitals are defined; one is fully local in the basis set on a fragment, and the other has to be partially delocalized to the basis sets on the other fragments. The perturbation expansion calculations only within single excitations (LP SE MP2) are tested for water dimer, hydrogen fluoride dimer, and colinear symmetric ArM+ Ar (M = Na and K). The calculated binding energies of LP SE MP2 are all close to the corresponding counterpoise corrected SCF binding energy. By adding the single excitations, the deficiency in LP SCF MI is thus removed. The results suggest that the exclusion of the charge-transfer effects in LP SCF MI might indeed be the cause of the underestimation for the binding energy. (c) 2004 American Institute of Physics.

Pseudodifference operators and uniform convergence of divided differences

International Nuclear Information System (INIS)

Lifanov, I K; Poltavskii, L N

2002-01-01

The concept of pseudodifference operator is introduced. The properties of a class of pseudodifference operators in spaces of fractional quotients are studied. A local theorem on the uniform convergence of divided differences of arbitrary order for an approximate solution is established. In particular, the local infinite differentiability of a precise solution of operator equations of elliptic type with locally infinitely differentiable right-hand side is proved on the basis of a numerical method. Examples related to applications are presented

The Designated Convergence Rate Problems of Consensus or Flocking of Double-Integrator Agents With General Nonequal Velocity and Position Couplings: Further Results and Patterns of Convergence Rate Contours.

Science.gov (United States)

Li, Wei

2017-05-01

This paper considers the designated convergence rate (DCR) (or the designated convergence margin) problems of consensus or flocking of coupled double-integrator agents. The DCR problems are more valuable for systems design than just convergence or stability conditions. The system setting in this paper is general, i.e., the velocity coupling and position coupling (VCPC) between agents, respectively, are set to be general and nonequal (up to rescaling), together with distinct damping and stiffness gains for the VCPC, respectively. This paper has two primary contributions on consensus: 1) further necessary and sufficient conditions are established to guarantee the DCR problems of the system, which have enriched the previous results and 2) the patterns of the convergence rate contours for the DCR are characterized, in terms of the damping and stiffness gains, which are closely related to the characteristics of the spectra of the two Laplacian matrices of the VCPC. Additionally, this paper has a contribution on matrix theory, i.e., the sufficient conditions for the simultaneous upper-triangularization of two independent Laplacian matrices, particularly from an easily verifiable topological perspective on the corresponding digraphs of these Laplacian matrices.

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.

Local Convergence and Radius of Convergence for Modified Newton Method

Directory of Open Access Journals (Sweden)

Măruşter Ştefan

2017-12-01

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

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…

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

Science.gov (United States)

Banks, H. T.; Ito, K.

1988-01-01

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

Acceleration of Convergence to Equilibrium in Markov Chains by Breaking Detailed Balance

Science.gov (United States)

Kaiser, Marcus; Jack, Robert L.; Zimmer, Johannes

2017-07-01

We analyse and interpret the effects of breaking detailed balance on the convergence to equilibrium of conservative interacting particle systems and their hydrodynamic scaling limits. For finite systems of interacting particles, we review existing results showing that irreversible processes converge faster to their steady state than reversible ones. We show how this behaviour appears in the hydrodynamic limit of such processes, as described by macroscopic fluctuation theory, and we provide a quantitative expression for the acceleration of convergence in this setting. We give a geometrical interpretation of this acceleration, in terms of currents that are antisymmetric under time-reversal and orthogonal to the free energy gradient, which act to drive the system away from states where (reversible) gradient-descent dynamics result in slow convergence to equilibrium.

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.

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

2010-02-07

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.

Convergence in Reports of Adolescents' Psychopathology: A Focus on Disorganized Attachment and Reflective Functioning.

Science.gov (United States)

Borelli, Jessica L; Palmer, Alexandra; Vanwoerden, Salome; Sharp, Carla

2017-12-13

Although convergence in parent-youth reports of adolescent psychopathology is critical for treatment planning, research documents a pervasive lack of agreement in ratings of adolescents' symptoms. Attachment insecurity (particularly disorganized attachment) and impoverished reflective functioning (RF) are 2 theoretically implicated predictors of low convergence that have not been examined in the literature. In a cross-sectional investigation of adolescents receiving inpatient psychiatric treatment, we examined whether disorganized attachment and low (adolescent and parent) RF were associated with patterns of convergence in adolescent internalizing and externalizing symptoms. Compared with organized adolescents, disorganized adolescents had lower parent-youth convergence in reports of their internalizing symptoms and higher convergence in reports of their externalizing symptoms; low adolescent self-focused RF was associated with low convergence in parent-adolescent reports of internalizing symptoms, whereas low adolescent global RF was associated with high convergence in parent-adolescent reports of externalizing symptoms. Among adolescents receiving inpatient psychiatric treatment, disorganized attachment and lower RF were associated with weaker internalizing symptom convergence and greater externalizing symptom convergence, which if replicated, could inform assessment strategies and treatment planning in this setting.

Trophic convergence drives morphological convergence in marine tetrapods.

Science.gov (United States)

Kelley, Neil P; Motani, Ryosuke

2015-01-01

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

Computational Investigations in Rectangular Convergent and Divergent Ribbed Channels

Science.gov (United States)

Sivakumar, Karthikeyan; Kulasekharan, N.; Natarajan, E.

2018-05-01

Computational investigations on the rib turbulated flow inside a convergent and divergent rectangular channel with square ribs of different rib heights and different Reynolds numbers (Re=20,000, 40,000 and 60,000). The ribs were arranged in a staggered fashion between the upper and lower surfaces of the test section. Computational investigations are carried out using computational fluid dynamic software ANSYS Fluent 14.0. Suitable solver settings like turbulence models were identified from the literature and the boundary conditions for the simulations on a solution of independent grid. Computations were carried out for both convergent and divergent channels with 0 (smooth duct), 1.5, 3, 6, 9 and 12 mm rib heights, to identify the ribbed channel with optimal performance, assessed using a thermo hydraulic performance parameter. The convergent and divergent rectangular channels show higher Nu values than the standard correlation values.

Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach

International Nuclear Information System (INIS)

Pask, J.E.; Klein, B.M.; Fong, C.Y.; Sterne, P.A.

1999-01-01

We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate ab initio calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including electronic band structures and details of the convergence of the method. copyright 1999 The American Physical Society

Convergence in Multispecies Interactions.

Science.gov (United States)

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

2016-04-01

The concepts of convergent evolution and community convergence highlight how selective pressures can shape unrelated organisms or communities in similar ways. We propose a related concept, convergent interactions, to describe the independent evolution of multispecies interactions with similar physiological or ecological functions. A focus on convergent interactions clarifies how natural selection repeatedly favors particular kinds of associations among species. Characterizing convergent interactions in a comparative context is likely to facilitate prediction of the ecological roles of organisms (including microbes) in multispecies interactions and selective pressures acting in poorly understood or newly discovered multispecies systems. We illustrate the concept of convergent interactions with examples: vertebrates and their gut bacteria; ectomycorrhizae; insect-fungal-bacterial interactions; pitcher-plant food webs; and ants and ant-plants. Copyright © 2016 Elsevier Ltd. All rights reserved.

Radiobiological basis for setting neutron radiation safety standards

International Nuclear Information System (INIS)

Straume, T.

1985-01-01

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

Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals

International Nuclear Information System (INIS)

Yao, Y.X.; Wang, C.Z.; Ho, K.M.

2010-01-01

A chemical bonding scheme is presented for the analysis of solid-state systems. The scheme is based on the intrinsic oriented quasiatomic minimal-basis-set orbitals (IO-QUAMBOs) previously developed by Ivanic and Ruedenberg for molecular systems. In the solid-state scheme, IO-QUAMBOs are generated by a unitary transformation of the quasiatomic orbitals located at each site of the system with the criteria of maximizing the sum of the fourth power of interatomic orbital bond order. Possible bonding and antibonding characters are indicated by the single particle matrix elements, and can be further examined by the projected density of states. We demonstrate the method by applications to graphene and (6,0) zigzag carbon nanotube. The oriented-orbital scheme automatically describes the system in terms of sp 2 hybridization. The effect of curvature on the electronic structure of the zigzag carbon nanotube is also manifested in the deformation of the intrinsic oriented orbitals as well as a breaking of symmetry leading to nonzero single particle density matrix elements. In an additional study, the analysis is performed on the Al 3 V compound. The main covalent bonding characters are identified in a straightforward way without resorting to the symmetry analysis. Our method provides a general way for chemical bonding analysis of ab initio electronic structure calculations with any type of basis sets.

Radio source counts: comments on their convergence and assessment of the contribution to fluctuations of the microwave background

International Nuclear Information System (INIS)

Danese, L.; De Zotti, G.; Mandolesi, N.

1982-01-01

We point out that statistically estimated high frequency counts at milli-Jansky levels exhibit a slower convergence than expected on the basis of extrapolations of counts at higher flux densities and at longer wavelengths. This seems to demand a substantial cosmological evolution for at least a sub-population of flat-spectrum sources different from QSO's, a fact that might have important implications also in connection with the problem of the origin of the X-ray background. We also compute the discrete source contributions to small scale fluctuations in the Rayleigh-Jeans region of the cosmic microwave background and we show that they set a serious limit to the searches for truly primordial anisotropies using conventional radio-astronomical techniques

The 6-31B(d) basis set and the BMC-QCISD and BMC-CCSD multicoefficient correlation methods.

Science.gov (United States)

Lynch, Benjamin J; Zhao, Yan; Truhlar, Donald G

2005-03-03

Three new multicoefficient correlation methods (MCCMs) called BMC-QCISD, BMC-CCSD, and BMC-CCSD-C are optimized against 274 data that include atomization energies, electron affinities, ionization potentials, and reaction barrier heights. A new basis set called 6-31B(d) is developed and used as part of the new methods. BMC-QCISD has mean unsigned errors in calculating atomization energies per bond and barrier heights of 0.49 and 0.80 kcal/mol, respectively. BMC-CCSD has mean unsigned errors of 0.42 and 0.71 kcal/mol for the same two quantities. BMC-CCSD-C is an equally effective variant of BMC-CCSD that employs Cartesian rather than spherical harmonic basis sets. The mean unsigned error of BMC-CCSD or BMC-CCSD-C for atomization energies, barrier heights, ionization potentials, and electron affinities is 22% lower than G3SX(MP2) at an order of magnitude less cost for gradients for molecules with 9-13 atoms, and it scales better (N6 vs N,7 where N is the number of atoms) when the size of the molecule is increased.

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.

Media Convergence: the Culture Dimensions of Thinking%Media Convergence:the Culture Dimensions of Thinking

Institute of Scientific and Technical Information of China (English)

Shen Diao; Lan Ju

2017-01-01

In the process of meida Convergence,many researchers paid excessive attention to media technology,industry and management,and ignored the culture dimensions of media convergence.Therefore,to transcend media convergence technology,industrial thinking and more to the particularity attach importance to cultural media,it is a right way to achieve media convergence.But in the context of China's culture,media convergence should value the cultural uniqueness and the imbalance of the realistic problems,to reach innovation and breakthrough.

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

Czech Academy of Sciences Publication Activity Database

Zahradník, Rudolf; Šroubková, Libuše

2005-01-01

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

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...

Mosco convergence of integral functionals and its applications

International Nuclear Information System (INIS)

Tolstonogov, Aleksandr A

2009-01-01

Questions relating to the Mosco convergence of integral functionals defined on the space of square integrable functions taking values in a Hilbert space are investigated. The integrands of these functionals are time-dependent proper, convex, lower semicontinuous functions on the Hilbert space. The results obtained are applied to the analysis of the dependence on the parameter of solutions of evolution equations involving time-dependent subdifferential operators. For example a parabolic inclusion is considered, where the right-hand side contains a sum of the p-Laplacian and the subdifferential of the indicator function of a time-dependent closed convex set. The convergence as p→+∞ of solutions of this inclusion is investigated. Bibliography: 20 titles.

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

KAUST Repository

Valdes, Felipe; Andriulli, Francesco P.; Cools, Kristof; Michielssen, Eric

2011-01-01

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.

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.

Convergence of method of lines approximations to partial differential equations

International Nuclear Information System (INIS)

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

1984-01-01

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

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

NARCIS (Netherlands)

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

2011-01-01

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

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

International Nuclear Information System (INIS)

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

2017-01-01

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

OBESITY OF ADULTS LIVING IN THE URBAN SETTINGS AS BASIS FOR DIFFERENT APPLICATIONS OF RECREATIONAL SPORTS

Directory of Open Access Journals (Sweden)

Vesko Drašković

2008-08-01

Full Text Available According to the World Health Organization’s data, obesity is one of the main risk factors for the human health, especially in so called “mature age”, that is in forties and fiftees of the human’s life. There are many causes of obesity, and the most common ones are unadequate or excessive nutrition, low quality food rich in fats and highly caloric sweetener, unsufficient physical activity – hypokinesy, but also technical and technological development of the modern World (TV, cell phones, elevators, cars etc.. The objective of this research is to define the obesity of adults living in the urban settings through BMI (body mass index and to create, on the basis of these findings, the basis for different applications of the recreational sports programme.

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 interdisciplinarity and transdisciplinarity is a pre-requisite for both researchers and students. In this talk we will demonstrate our approach through concrete examples of student productions and projects. We will also display the pedagogical method (problem based learning), that enables students to bridge gaps...

Summable series and convergence factors

CERN Document Server

Moore, Charles N

1938-01-01

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

Structural basis for inhibition of the histone chaperone activity of SET/TAF-Iβ by cytochrome c.

Science.gov (United States)

González-Arzola, Katiuska; Díaz-Moreno, Irene; Cano-González, Ana; Díaz-Quintana, Antonio; Velázquez-Campoy, Adrián; Moreno-Beltrán, Blas; López-Rivas, Abelardo; De la Rosa, Miguel A

2015-08-11

Chromatin is pivotal for regulation of the DNA damage process insofar as it influences access to DNA and serves as a DNA repair docking site. Recent works identify histone chaperones as key regulators of damaged chromatin's transcriptional activity. However, understanding how chaperones are modulated during DNA damage response is still challenging. This study reveals that the histone chaperone SET/TAF-Iβ interacts with cytochrome c following DNA damage. Specifically, cytochrome c is shown to be translocated into cell nuclei upon induction of DNA damage, but not upon stimulation of the death receptor or stress-induced pathways. Cytochrome c was found to competitively hinder binding of SET/TAF-Iβ to core histones, thereby locking its histone-binding domains and inhibiting its nucleosome assembly activity. In addition, we have used NMR spectroscopy, calorimetry, mutagenesis, and molecular docking to provide an insight into the structural features of the formation of the complex between cytochrome c and SET/TAF-Iβ. Overall, these findings establish a framework for understanding the molecular basis of cytochrome c-mediated blocking of SET/TAF-Iβ, which subsequently may facilitate the development of new drugs to silence the oncogenic effect of SET/TAF-Iβ's histone chaperone activity.

Assessing the utility of phase-space-localized basis functions: Exploiting direct product structure and a new basis function selection procedure.

Science.gov (United States)

Brown, James; Carrington, Tucker

2016-06-28

In this paper we show that it is possible to use an iterative eigensolver in conjunction with Halverson and Poirier's symmetrized Gaussian (SG) basis [T. Halverson and B. Poirier, J. Chem. Phys. 137, 224101 (2012)] to compute accurate vibrational energy levels of molecules with as many as five atoms. This is done, without storing and manipulating large matrices, by solving a regular eigenvalue problem that makes it possible to exploit direct-product structure. These ideas are combined with a new procedure for selecting which basis functions to use. The SG basis we work with is orders of magnitude smaller than the basis made by using a classical energy criterion. We find significant convergence errors in previous calculations with SG bases. For sum-of-product Hamiltonians, SG bases large enough to compute accurate levels are orders of magnitude larger than even simple pruned bases composed of products of harmonic oscillator functions.

Assessing the utility of phase-space-localized basis functions: Exploiting direct product structure and a new basis function selection procedure

International Nuclear Information System (INIS)

Brown, James; Carrington, Tucker

2016-01-01

In this paper we show that it is possible to use an iterative eigensolver in conjunction with Halverson and Poirier’s symmetrized Gaussian (SG) basis [T. Halverson and B. Poirier, J. Chem. Phys. 137, 224101 (2012)] to compute accurate vibrational energy levels of molecules with as many as five atoms. This is done, without storing and manipulating large matrices, by solving a regular eigenvalue problem that makes it possible to exploit direct-product structure. These ideas are combined with a new procedure for selecting which basis functions to use. The SG basis we work with is orders of magnitude smaller than the basis made by using a classical energy criterion. We find significant convergence errors in previous calculations with SG bases. For sum-of-product Hamiltonians, SG bases large enough to compute accurate levels are orders of magnitude larger than even simple pruned bases composed of products of harmonic oscillator functions.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems.

Science.gov (United States)

Kruse, Holger; Grimme, Stefan

2012-04-21

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model

Did capital market convergence lower the effectiveness of monetary policy?

NARCIS (Netherlands)

Jansen, P.W.

2009-01-01

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

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.

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

Energy Technology Data Exchange (ETDEWEB)

Lv Jiancheng [Computational Intelligence Laboratory, School of Computer Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610054 (China); Yi Zhang [Computational Intelligence Laboratory, School of Computer Science and Engineering, University of Electronic Science and Technology of China, Chengdu 610054 (China)]. E-mail: zhangyi@uestc.edu.cn

2007-05-15

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.

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

2004-05-06

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.

Multiscale finite element methods for high-contrast problems using local spectral basis functions

KAUST Repository

Efendiev, Yalchin

2011-02-01

In this paper we study multiscale finite element methods (MsFEMs) using spectral multiscale basis functions that are designed for high-contrast problems. Multiscale basis functions are constructed using eigenvectors of a carefully selected local spectral problem. This local spectral problem strongly depends on the choice of initial partition of unity functions. The resulting space enriches the initial multiscale space using eigenvectors of local spectral problem. The eigenvectors corresponding to small, asymptotically vanishing, eigenvalues detect important features of the solutions that are not captured by initial multiscale basis functions. Multiscale basis functions are constructed such that they span these eigenfunctions that correspond to small, asymptotically vanishing, eigenvalues. We present a convergence study that shows that the convergence rate (in energy norm) is proportional to (H/Λ*)1/2, where Λ* is proportional to the minimum of the eigenvalues that the corresponding eigenvectors are not included in the coarse space. Thus, we would like to reach to a larger eigenvalue with a smaller coarse space. This is accomplished with a careful choice of initial multiscale basis functions and the setup of the eigenvalue problems. Numerical results are presented to back-up our theoretical results and to show higher accuracy of MsFEMs with spectral multiscale basis functions. We also present a hierarchical construction of the eigenvectors that provides CPU savings. © 2010.

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

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

International Nuclear Information System (INIS)

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

1985-01-01

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

On the Convergence of Piecewise Linear Strategic Interaction Dynamics on Networks

KAUST Repository

Gharesifard, Bahman; Touri, Behrouz; Basar, Tamer; Shamma, Jeff S.

2015-01-01

We prove that the piecewise linear best-response dynamical systems of strategic interactions are asymptotically convergent to their set of equilibria on any weighted undirected graph. We study various features of these dynamical systems, including

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

Directory of Open Access Journals (Sweden)

Klaus MEIER

2017-01-01

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

Use of Moeller-Plesset perturbation theory in molecular calculations: Spectroscopic constants of first row diatomic molecules

International Nuclear Information System (INIS)

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

1998-01-01

The convergence of Moeller - Plesset perturbation expansions (MP2 - MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N 2 , CO, and F 2 ) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than for BH. The MP5 contributions for HF were essentially zero for the cc-pVDZ basis set, but increased significantly with basis set illustrating the difficulty of using small basis sets as benchmarks for correlated calculations. The convergence behavior of the exact Moeller - Plesset perturbation expansions were investigated using estimates of the complete basis set limits obtained using large correlation consistent basis sets. For BH and CH, the perturbation expansions of the spectroscopic constants converge monotonically toward the experimental values, while for HF, N 2 , CO, and F 2 , the expansions oscillate about the experimental values. The perturbation expansions are, in general, only slowly converging and, for HF, N 2 , CO, and F 2 , appear to be far from convergence at MP4. In fact, for HF, N 2 , and CO, the errors in the calculated spectroscopic constants for the MP4 method are larger than those for the MP2 method (the only exception is D e ). The current study, combined with other recent studies, raises serious doubts about the use of Moeller - Plesset perturbation theory to describe electron correlation effects in atomic and molecular calculations. copyright 1998 American Institute of Physics

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...

Cultura da Convergência

Directory of Open Access Journals (Sweden)

Rogério Christofoletti

2008-12-01

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

Cultura da Convergência

Directory of Open Access Journals (Sweden)

Rogério Christofoletti

2011-02-01

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

The long road to convergence and back. Convergence and crossmedia journalism at Dutch Newsmedia

NARCIS (Netherlands)

Tameling, Klaske; Broersma, Marcel

2012-01-01

KLASKE TAMELING & MARCEL BROERSMA The long road to convergence and back. Convergence and crossmedia journalism at Dutch Newsmedia Since the end of the twentieth century, convergence and cross-media journalism are concepts that are widely used to guide the future of journalism world wide. This study

On Convergence with respect to an Ideal and a Family of Matrices

Directory of Open Access Journals (Sweden)

Jan-David Hardtke

2014-01-01

Full Text Available P. Das et al. recently introduced and studied the notions of strong AI-summability with respect to an Orlicz function F and AI-statistical convergence, where A is a nonnegative regular matrix and I is an ideal on the set of natural numbers. In this paper, we will generalise these notions by replacing A with a family of matrices and F with a family of Orlicz functions or moduli and study the thus obtained convergence methods. We will also give an application in Banach space theory, presenting a generalisation of Simons' sup-limsup-theorem to the newly introduced convergence methods (for the case that the filter generated by the ideal I has a countable base, continuing some of the author's previous work.

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

Energy Technology Data Exchange (ETDEWEB)

Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw [Complex Liquids Laboratory, Department of Physics, National Central University, Chungli 320, Taiwan and Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Taipei 115, Taiwan (China); Rapallo, Arnaldo [Istituto per lo Studio delle Macromolecole (ISMAC) Consiglio Nazionale delle Ricerche (CNR), via E. Bassini 15, C.A.P 20133 Milano (Italy)

2014-03-14

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

International Nuclear Information System (INIS)

Hsu, Po Jen; Lai, S. K.; Rapallo, Arnaldo

2014-01-01

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible synthetic polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit

Relaxation of functions of STO-3G and 6-31G* basis sets in the series of isoelectronic to LiF molecule

International Nuclear Information System (INIS)

Ermakov, A.I.; Belousov, V.V.

2007-01-01

Relaxation effect of functions of the basis sets (BS) STO-3G and 6-31G* on their equilibration in the series of isoelectron molecules: LiF, BeO, BN and C 2 is considered. Values of parameters (exponential factor of basis functions, orbital exponents of Gauss primitives and coefficients of their grouping) of basis functions in molecules are discovered using the criterion of minimum of energy by the unlimited Hartree-Fock method calculations (UHF) with the help of direct optimization of parameters: the simplex-method and Rosenbrock method. Certain schemes of optimization differing by the amount of varying parameters have been done. Interaction of basis functions parameters of concerned sets through medium values of the Gauss exponents is established. Effects of relaxation on the change of full energy and relative errors of the calculations of interatomic distances, normal oscillations frequencies, dissociation energy and other properties of molecules are considered. Change of full energy during the relaxation of basis functions (RBF) STO-3G and 6-31G* amounts 1100 and 80 kJ/mol correspondingly, and it is in need of the account during estimation of energetic characteristics, especially for systems with high-polar chemical bonds. The relaxation BS STO-3G practically in all considered cases improves description of molecular properties, whereas the relaxation BS 6-31G* lightly effects on its equilibration [ru

Radial basis function neural network for power system load-flow

International Nuclear Information System (INIS)

Karami, A.; Mohammadi, M.S.

2008-01-01

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

Permitted and forbidden sets in symmetric threshold-linear networks.

Science.gov (United States)

Hahnloser, Richard H R; Seung, H Sebastian; Slotine, Jean-Jacques

2003-03-01

The richness and complexity of recurrent cortical circuits is an inexhaustible source of inspiration for thinking about high-level biological computation. In past theoretical studies, constraints on the synaptic connection patterns of threshold-linear networks were found that guaranteed bounded network dynamics, convergence to attractive fixed points, and multistability, all fundamental aspects of cortical information processing. However, these conditions were only sufficient, and it remained unclear which were the minimal (necessary) conditions for convergence and multistability. We show that symmetric threshold-linear networks converge to a set of attractive fixed points if and only if the network matrix is copositive. Furthermore, the set of attractive fixed points is nonconnected (the network is multiattractive) if and only if the network matrix is not positive semidefinite. There are permitted sets of neurons that can be coactive at a stable steady state and forbidden sets that cannot. Permitted sets are clustered in the sense that subsets of permitted sets are permitted and supersets of forbidden sets are forbidden. By viewing permitted sets as memories stored in the synaptic connections, we provide a formulation of long-term memory that is more general than the traditional perspective of fixed-point attractor networks. There is a close correspondence between threshold-linear networks and networks defined by the generalized Lotka-Volterra equations.

Evaluation of convergence behavior of metamodeling techniques for bridging scales in multi-scale multimaterial simulation

International Nuclear Information System (INIS)

Sen, Oishik; Davis, Sean; Jacobs, Gustaaf; Udaykumar, H.S.

2015-01-01

The effectiveness of several metamodeling techniques, viz. the Polynomial Stochastic Collocation method, Adaptive Stochastic Collocation method, a Radial Basis Function Neural Network, a Kriging Method and a Dynamic Kriging Method is evaluated. This is done with the express purpose of using metamodels to bridge scales between micro- and macro-scale models in a multi-scale multimaterial simulation. The rate of convergence of the error when used to reconstruct hypersurfaces of known functions is studied. For sufficiently large number of training points, Stochastic Collocation methods generally converge faster than the other metamodeling techniques, while the DKG method converges faster when the number of input points is less than 100 in a two-dimensional parameter space. Because the input points correspond to computationally expensive micro/meso-scale computations, the DKG is favored for bridging scales in a multi-scale solver

On the interplay of basis smoothness and specific range conditions occurring in sparsity regularization

International Nuclear Information System (INIS)

Anzengruber, Stephan W; Hofmann, Bernd; Ramlau, Ronny

2013-01-01

The convergence rates results in ℓ 1 -regularization when the sparsity assumption is narrowly missed, presented by Burger et al (2013 Inverse Problems 29 025013), are based on a crucial condition which requires that all basis elements belong to the range of the adjoint of the forward operator. Partly it was conjectured that such a condition is very restrictive. In this context, we study sparsity-promoting varieties of Tikhonov regularization for linear ill-posed problems with respect to an orthonormal basis in a separable Hilbert space using ℓ 1 and sublinear penalty terms. In particular, we show that the corresponding range condition is always satisfied for all basis elements if the problems are well-posed in a certain weaker topology and the basis elements are chosen appropriately related to an associated Gelfand triple. The Radon transform, Symm’s integral equation and linear integral operators of Volterra type are examples for such behaviour, which allows us to apply convergence rates results for non-sparse solutions, and we further extend these results also to the case of non-convex ℓ q -regularization with 0 < q < 1. (paper)

On sets of convergence and divergence of multiple orthogonal series

International Nuclear Information System (INIS)

D'yachenko, M I; Kazaryan, K S

2002-01-01

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

Residential energy consumption: A convergence analysis across Chinese regions

International Nuclear Information System (INIS)

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

2017-01-01

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

Convergence of Nelson diffusions

International Nuclear Information System (INIS)

Dell'Antonio, G.; Posilicano, A.

1991-01-01

Let ψ t , ψ t n , n≥1, be solutions of Schroedinger equations with potentials form-bounded by -1/2 Δ and initial data in H 1 (R d ). Let P, P n , n≥1, be the probability measures on the path space Ω=C(R + , R d ) given by the corresponding Nelson diffusions. We show that if {ψ t n } n≥1 converges to ψ t in H 2 (R d ), uniformly in t over compact intervals, then {P n } n≥1 converges to P in total variation. Moreover, if the potentials are in the Kato class K d , we show that the above result follows from H 1 -convergence of initial data, and K d -convergence of potentials. (orig.)

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…

Generalized Bregman distances and convergence rates for non-convex regularization methods

International Nuclear Information System (INIS)

Grasmair, Markus

2010-01-01

We generalize the notion of Bregman distance using concepts from abstract convexity in order to derive convergence rates for Tikhonov regularization with non-convex regularization terms. In particular, we study the non-convex regularization of linear operator equations on Hilbert spaces, showing that the conditions required for the application of the convergence rates results are strongly related to the standard range conditions from the convex case. Moreover, we consider the setting of sparse regularization, where we show that a rate of order δ 1/p holds, if the regularization term has a slightly faster growth at zero than |t| p

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...

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

Science.gov (United States)

Rohmer, Jeremy

2016-04-01

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

Giant lobelias exemplify convergent evolution

Directory of Open Access Journals (Sweden)

Givnish Thomas J

2010-01-01

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

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

Science.gov (United States)

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

2012-10-16

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

Convergence and attractivity of memristor-based cellular neural networks with time delays.

Science.gov (United States)

Qin, Sitian; Wang, Jun; Xue, Xiaoping

2015-03-01

This paper presents theoretical results on the convergence and attractivity of memristor-based cellular neural networks (MCNNs) with time delays. Based on a realistic memristor model, an MCNN is modeled using a differential inclusion. The essential boundedness of its global solutions is proven. The state of MCNNs is further proven to be convergent to a critical-point set located in saturated region of the activation function, when the initial state locates in a saturated region. It is shown that the state convergence time period is finite and can be quantitatively estimated using given parameters. Furthermore, the positive invariance and attractivity of state in non-saturated regions are also proven. The simulation results of several numerical examples are provided to substantiate the results. Copyright © 2014 Elsevier Ltd. All rights reserved.

Generalized Stokes eignefunctions: a new trial basis for the solution of incompressible Navier-Stokes equations

International Nuclear Information System (INIS)

Batcho, P.F.; Karniadakis, G.E.

1994-01-01

The present study focuses on the solution of the incompressible Navier-Stokes equations in general, non-separable domains, and employs a Galerkin projection of divergence-free vector functions as a trail basis. This basis is obtained from the solution of a generalized constrained Stokes eigen-problem in the domain of interest. Faster convergence can be achieved by constructing a singular Stokes eigen-problem in which the Stokes operator is modified to include a variable coefficient which vanishes at the domain boundaries. The convergence properties of such functions are advantageous in a least squares sense and are shown to produce significantly better approximations to the solution of the Navier-Stokes equations in post-critical states where unsteadiness characterizes the flowfield. Solutions for the eigen-systems are efficiently accomplished using a combined Lanczos-Uzawa algorithm and spectral element discretizations. Results are presented for different simulations using these global spectral trial basis on non-separable and multiply-connected domains. It is confirmed that faster convergence is obtained using the singular eigen-expansions in approximating stationary Navier-Stokes solutions in general domains. It is also shown that 100-mode expansions of time-dependent solutions based on the singular Stokes eigenfunctions are sufficient to accurately predict the dynamics of flows in such domains, including Hopf bifurcations, intermittency, and details of flow structures

Towards converged 5G mobile networks-challenges and current trends

DEFF Research Database (Denmark)

Zakrzewska, Anna; Ruepp, Sarah Renée; Berger, Michael Stübert

2014-01-01

With the rapid development of wireless technologies, the concept of the Fifth Generation (5G) wireless communication system started to emerge and it is foreseen that it will be a result of standards convergence. The expectations towards 5G are set much higher in terms of capacity and maximum thro...

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

International Nuclear Information System (INIS)

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

1976-01-01

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

Systematic Analysis Reveals that Cancer Mutations Converge on Deregulated Metabolism of Arachidonate and Xenobiotics

Directory of Open Access Journals (Sweden)

Francesco Gatto

2016-07-01

Full Text Available Mutations are the basis of the clonal evolution of most cancers. Nevertheless, a systematic analysis of whether mutations are selected in cancer because they lead to the deregulation of specific biological processes independent of the type of cancer is still lacking. In this study, we correlated the genome and transcriptome of 1,082 tumors. We found that nine commonly mutated genes correlated with substantial changes in gene expression, which primarily converged on metabolism. Further network analyses circumscribed the convergence to a network of reactions, termed AraX, that involves the glutathione- and oxygen-mediated metabolism of arachidonic acid and xenobiotics. In an independent cohort of 4,462 samples, all nine mutated genes were consistently correlated with the deregulation of AraX. Among all of the metabolic pathways, AraX deregulation represented the strongest predictor of patient survival. These findings suggest that oncogenic mutations drive a selection process that converges on the deregulation of the AraX network.

Convergence

DEFF Research Database (Denmark)

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

2002-01-01

Convergence trends between the WAN Internet area, characterized by best effort service provision, and the real time LAN domain, with requirements for guaranteed services, are identified and discussed. A bilateral evolution is identified, where typical bulk service applications from WAN, such as m......Convergence trends between the WAN Internet area, characterized by best effort service provision, and the real time LAN domain, with requirements for guaranteed services, are identified and discussed. A bilateral evolution is identified, where typical bulk service applications from WAN...... 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...

Application of a repetitive process setting to design of monotonically convergent iterative learning control

Science.gov (United States)

Boski, Marcin; Paszke, Wojciech

2015-11-01

This paper deals with the problem of designing an iterative learning control algorithm for discrete linear systems using repetitive process stability theory. The resulting design produces a stabilizing output feedback controller in the time domain and a feedforward controller that guarantees monotonic convergence in the trial-to-trial domain. The results are also extended to limited frequency range design specification. New design procedure is introduced in terms of linear matrix inequality (LMI) representations, which guarantee the prescribed performances of ILC scheme. A simulation example is given to illustrate the theoretical developments.

The survey of preconditioners used for accelerating the rate of convergence in the Gauss-Seidel method

Science.gov (United States)

Niki, Hiroshi; Harada, Kyouji; Morimoto, Munenori; Sakakihara, Michio

2004-03-01

Several preconditioned iterative methods reported in the literature have been used for improving the convergence rate of the Gauss-Seidel method. In this article, on the basis of nonnegative matrix, comparisons between some splittings for such preconditioned matrices are derived. Simple numerical examples are also given.

A globally convergent MC algorithm with an adaptive learning rate.

Science.gov (United States)

Peng, Dezhong; Yi, Zhang; Xiang, Yong; Zhang, Haixian

2012-02-01

This brief deals with the problem of minor component analysis (MCA). Artificial neural networks can be exploited to achieve the task of MCA. Recent research works show that convergence of neural networks based MCA algorithms can be guaranteed if the learning rates are less than certain thresholds. However, the computation of these thresholds needs information about the eigenvalues of the autocorrelation matrix of data set, which is unavailable in online extraction of minor component from input data stream. In this correspondence, we introduce an adaptive learning rate into the OJAn MCA algorithm, such that its convergence condition does not depend on any unobtainable information, and can be easily satisfied in practical applications.

A convergence theorem for asymptotic expansions of Feynman amplitudes

International Nuclear Information System (INIS)

Mabouisson, A.P.C.

1999-06-01

The Mellin representations of Feynman integrals is revisited. From this representation, and asymptotic expansion for generic Feynman amplitudes, for any set of invariants going to zero or to ∞, may be obtained. In the case of all masses going to zero in Euclidean metric, we show that the truncated expansion has a rest compatible with convergence of the series. (author)

Moisture convergence using satellite-derived wind fields - A severe local storm case study

Science.gov (United States)

Negri, A. J.; Vonder Haar, T. H.

1980-01-01

Five-minute interval 1-km resolution SMS visible channel data were used to derive low-level wind fields by tracking small cumulus clouds on NASA's Atmospheric and Oceanographic Information Processing System. The satellite-derived wind fields were combined with surface mixing ratios to derive horizontal moisture convergence in the prestorm environment of April 24, 1975. Storms began developing in an area extending from southwest Oklahoma to eastern Tennessee 2 h subsequent to the time of the derived fields. The maximum moisture convergence was computed to be 0.0022 g/kg per sec and areas of low-level convergence of moisture were in general indicative of regions of severe storm genesis. The resultant moisture convergence fields derived from two wind sets 20 min apart were spatially consistent and reflected the mesoscale forcing of ensuing storm development. Results are discussed with regard to possible limitations in quantifying the relationship between low-level flow and between low-level flow and satellite-derived cumulus motion in an antecedent storm environment.

Convergence from divergence

Science.gov (United States)

Costin, Ovidiu; Dunne, Gerald V.

2018-01-01

We show how to convert divergent series, which typically occur in many applications in physics, into rapidly convergent inverse factorial series. This can be interpreted physically as a novel resummation of perturbative series. Being convergent, these new series allow rigorous extrapolation from an asymptotic region with a large parameter, to the opposite region where the parameter is small. We illustrate the method with various physical examples, and discuss how these convergent series relate to standard methods such as Borel summation, and also how they incorporate the physical Stokes phenomenon. We comment on the relation of these results to Dyson’s physical argument for the divergence of perturbation theory. This approach also leads naturally to a wide class of relations between bosonic and fermionic partition functions, and Klein-Gordon and Dirac determinants.

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

Directory of Open Access Journals (Sweden)

Hyeokseong Lee

2016-10-01

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

Towards a global convergence of the conceptual framework for preparing financial statements

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Mario Díaz Durand

2010-06-01

Full Text Available Due to the current globalization in business and investments that generate a highly interrelated business world, it is a must to have a common standard in accounting that brings transparency and the real use of information. According to that, this article presents a comparative analysis of the conceptual framework for the preparation and presentation of financial statements of the two important international accounting models of normative use: the accounting standards established by the FASB and the IASB. The conceptual framework provides a guideline to prepare and present financial statements and at the same time it is a basis for the enactment of international financial reporting standards. To this day, there are some convergence agreements on conceptual frameworks between FASB and IASB, in charge of producing standards, which implies joint work in relation to their respective frameworks, with the purpose of developing a better conceptual framework, common for both institutions. With respect to this, in the article we can find proposals and reflections related to the convergence of conceptual frameworks, in order to enable the feasibility of a convergent framework as an important document in the revision and the issuance process of future international financial reporting standards.

Vadose zone flow convergence test suite

Energy Technology Data Exchange (ETDEWEB)

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

2017-06-05

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

Morphological convergence in ‘river dolphin’ skulls

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Charlotte E. Page

2017-11-01

Full Text Available Convergent evolution can provide insights into the predictability of, and constraints on, the evolution of biodiversity. One striking example of convergence is seen in the ‘river dolphins’. The four dolphin genera that make up the ‘river dolphins’ (Inia geoffrensis, Pontoporia blainvillei, Platanista gangetica and Lipotes vexillifer do not represent a single monophyletic group, despite being very similar in morphology. This has led many to using the ‘river dolphins’ as an example of convergent evolution. We investigate whether the skulls of the four ‘river dolphin’ genera are convergent when compared to other toothed dolphin taxa in addition to identifying convergent cranial and mandibular features. We use geometric morphometrics to uncover shape variation in the skulls of the ‘river dolphins’ and then apply a number of phylogenetic techniques to test for convergence. We find significant convergence in the skull morphology of the ‘river dolphins’. The four genera seem to have evolved similar skull shapes, leading to a convergent morphotype characterised by elongation of skull features. The cause of this morphological convergence remains unclear. However, the features we uncover as convergent, in particular elongation of the rostrum, support hypotheses of shared feeding mode or diet and thus provide the foundation for future work into convergence within the Odontoceti.

Set-Membership Proportionate Affine Projection Algorithms

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Stefan Werner

2007-01-01

Full Text Available Proportionate adaptive filters can improve the convergence speed for the identification of sparse systems as compared to their conventional counterparts. In this paper, the idea of proportionate adaptation is combined with the framework of set-membership filtering (SMF in an attempt to derive novel computationally efficient algorithms. The resulting algorithms attain an attractive faster converge for both situations of sparse and dispersive channels while decreasing the average computational complexity due to the data discerning feature of the SMF approach. In addition, we propose a rule that allows us to automatically adjust the number of past data pairs employed in the update. This leads to a set-membership proportionate affine projection algorithm (SM-PAPA having a variable data-reuse factor allowing a significant reduction in the overall complexity when compared with a fixed data-reuse factor. Reduced-complexity implementations of the proposed algorithms are also considered that reduce the dimensions of the matrix inversions involved in the update. Simulations show good results in terms of reduced number of updates, speed of convergence, and final mean-squared error.

Exponentially convergent state estimation for delayed switched recurrent neural networks.

Science.gov (United States)

Ahn, Choon Ki

2011-11-01

This paper deals with the delay-dependent exponentially convergent state estimation problem for delayed switched neural networks. A set of delay-dependent criteria is derived under which the resulting estimation error system is exponentially stable. It is shown that the gain matrix of the proposed state estimator is characterised in terms of the solution to a set of linear matrix inequalities (LMIs), which can be checked readily by using some standard numerical packages. An illustrative example is given to demonstrate the effectiveness of the proposed state estimator.

Convergent close-coupling calculations of low-energy positron-atomic-hydrogen scattering

International Nuclear Information System (INIS)

Bray, I.; Stelbovics, A.T.

1993-07-01

The convergent close coupling approach developed by the authors is applied to positron scattering from atomic hydrogen below the first excitation threshold. In this approach the multi-channel expansion one-electron states are obtained by diagonalizing the target Hamiltonian in a large Laguerre basis. It is demonstrated that this expansion of the scattering wave function is sufficient to reproduce the very accurate low-energy variational results, provided target states with l≤ 15 are included in the expansions. 10 refs., 1 tab

Role and convergent evolution of competing RNA secondary structures in mutually exclusive splicing.

Science.gov (United States)

Yue, Yuan; Hou, Shouqing; Wang, Xiu; Zhan, Leilei; Cao, Guozheng; Li, Guoli; Shi, Yang; Zhang, Peng; Hong, Weiling; Lin, Hao; Liu, Baoping; Shi, Feng; Yang, Yun; Jin, Yongfeng

2017-10-03

Exon or cassette duplication is an important means of expanding protein and functional diversity through mutually exclusive splicing. However, the mechanistic basis of this process in non-arthropod species remains poorly understood. Here, we demonstrate that MRP1 genes underwent tandem exon duplication in Nematoda, Platyhelminthes, Annelida, Mollusca, Arthropoda, Echinodermata, and early-diverging Chordata but not in late-diverging vertebrates. Interestingly, these events were of independent origin in different phyla, suggesting convergent evolution of alternative splicing. Furthermore, we showed that multiple sets of clade-conserved RNA pairings evolved to guide species-specific mutually exclusive splicing in Arthropoda. Importantly, we also identified a similar structural code in MRP exon clusters of the annelid, Capitella teleta, and chordate, Branchiostoma belcheri, suggesting an evolutionarily conserved competing pairing-guided mechanism in bilaterians. Taken together, these data reveal the molecular determinants and RNA pairing-guided evolution of species-specific mutually exclusive splicing spanning more than 600 million years of bilaterian evolution. These findings have a significant impact on our understanding of the evolution of and mechanism underpinning isoform diversity and complex gene structure.

Weak entropy inequalities and entropic convergence

Institute of Scientific and Technical Information of China (English)

2008-01-01

A criterion for algebraic convergence of the entropy is presented and an algebraic convergence result for the entropy of an exclusion process is improved. A weak entropy inequality is considered and its relationship to entropic convergence is discussed.

Convergence of mayer expansions

International Nuclear Information System (INIS)

Brydges, D.C.

1986-01-01

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

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

International Nuclear Information System (INIS)

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

2008-01-01

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

TV Goes Social: Italian Broadcasting Strategies and the Challenges of Convergence

NARCIS (Netherlands)

Barra, Luca; Scaglioni, Massimo

2014-01-01

abstractIn recent years, the Italian television scenario has become fully convergent, and social TV is an activity – and a hip buzzword – indicating both a rich set of possibilities for the audience to engage with TV shows, and an important asset developed by television industry to provide such

Calculations of wavefunctions and energies of electron system in Coulomb potential by variational method without a basis set

International Nuclear Information System (INIS)

Bykov, V.P.; Gerasimov, A.V.

1992-08-01

A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab

Convergence analysis in near-field imaging

International Nuclear Information System (INIS)

Bao, Gang; Li, Peijun

2014-01-01

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

Setting clear expectations for safety basis development

International Nuclear Information System (INIS)

MORENO, M.R.

2003-01-01

DOE-RL has set clear expectations for a cost-effective approach for achieving compliance with the Nuclear Safety Management requirements (10 CFR 830, Nuclear Safety Rule) which will ensure long-term benefit to Hanford. To facilitate implementation of these expectations, tools were developed to streamline and standardize safety analysis and safety document development resulting in a shorter and more predictable DOE approval cycle. A Hanford Safety Analysis and Risk Assessment Handbook (SARAH) was issued to standardized methodologies for development of safety analyses. A Microsoft Excel spreadsheet (RADIDOSE) was issued for the evaluation of radiological consequences for accident scenarios often postulated for Hanford. A standard Site Documented Safety Analysis (DSA) detailing the safety management programs was issued for use as a means of compliance with a majority of 3009 Standard chapters. An in-process review was developed between DOE and the Contractor to facilitate DOE approval and provide early course correction. As a result of setting expectations and providing safety analysis tools, the four Hanford Site waste management nuclear facilities were able to integrate into one Master Waste Management Documented Safety Analysis (WM-DSA)

A Review: R. Baldwin, “The Great Convergence: Information Technology and the New Globalization” (Cambridge: Belknap Press of Harvard University Press, 2016

Directory of Open Access Journals (Sweden)

Nicola Montagna

2017-05-01

Full Text Available In the introduction of his book, Richard Baldwin ambitiously says that its reading will “change our way to look at globalisation”. While the aim may sound too pretentious and in some respect misplaced, The Great Convergence: Information Technology and the New Globalization is certainly timely. While it is hard to say whether or not globalisation has entered a terminal crisis, it is true that we are witnessing to processes of de-globalisation and relative attempts of national governments to regain some sovreignty. Against the view that globalisation has reached its terminus, this book states that on the contary it is entering a new phase. Its central assertion is that the radical changes in communication technology around 1990s have transformed the nature of globalization, reducing the costs of production and transferring massive north-to-south flows of know-how. What Baldwin calls “New Globalisation” not only has produced a great convergence of profit shares between the most industrialized and some industrializing countries as a consequence of shifting production to the latter, but it also set the basis for a “Third Wave” of globalisation.

A multi-level surface rebalancing approach for efficient convergence acceleration of 3D full core multi-group fine grid nodal diffusion iterations

International Nuclear Information System (INIS)

Geemert, René van

2014-01-01

Highlights: • New type of multi-level rebalancing approach for nodal transport. • Generally improved and more mesh-independent convergence behavior. • Importance for intended regime of 3D pin-by-pin core computations. - Abstract: A new multi-level surface rebalancing (MLSR) approach has been developed, aimed at enabling an improved non-linear acceleration of nodal flux iteration convergence in 3D steady-state and transient reactor simulation. This development is meant specifically for anticipating computational needs for solving envisaged multi-group diffusion-like SP N calculations with enhanced mesh resolution (i.e. 3D multi-box up to 3D pin-by-pin grid). For the latter grid refinement regime, the previously available multi-level coarse mesh rebalancing (MLCMR) strategy has been observed to become increasingly inefficient with increasing 3D mesh resolution. Furthermore, for very fine 3D grids that feature a very fine axial mesh as well, non-convergence phenomena have been observed to emerge. In the verifications pursued up to now, these problems have been resolved by the new approach. The novelty arises from taking the interface current balance equations defined over all Cartesian box edges, instead of the nodal volume-integrated process-rate balance equation, as an appropriate restriction basis for setting up multi-level acceleration of fine grid interface current iterations. The new restriction strategy calls for the use of a newly derived set of adjoint spectral equations that are needed for computing a limited set of spectral response vectors per node. This enables a straightforward determination of group-condensed interface current spectral coupling operators that are of crucial relevance in the new rebalancing setup. Another novelty in the approach is a new variational method for computing the neutronic eigenvalue. Within this context, the latter is treated as a control parameter for driving another, newly defined and numerically more fundamental

P1-1: The Effect of Convergence Training on Visual Discomfort in 3D TV Viewing

Directory of Open Access Journals (Sweden)

Hyun Min Jeon

2012-10-01

Full Text Available The present study investigated whether convergence training has an effect on reducing visual discomfort in viewing a stereoscopic TV. Participants were assigned into either a training group or a control group. In the training group, one of the two different training procedures is provided: gradual change or random change in the disparities of bar stimulus which was used for convergence training. Training itself was very effective so that convergence fusional range was improved after 3 repeated trainings with intervals of two weeks. In order to evaluate the effect of convergence training on visual discomfort, the visual discomfort in 3D TV viewing was measured before and after training sessions. The results showed that a significant reduction in visual discomfort was found after training only in one training group. These results demonstrated a repeated convergence training might be helpful in reducing the visual discomfort. Further studies should be needed to set the most effective parameters of training of this pattern.

Beyond Brainstorming: Exploring Convergence in Teams

Science.gov (United States)

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

2017-01-01

Abstract Collaborative brainstorming is often followed by a convergence activity where teams extract the most promising ideas on a useful level of detail from the brainstorming results. Contrary to the wealth of research on electronic brainstorming, there is a dearth of research on convergence. We used experimental methods for an in-depth exploration of two facilitation-based interventions in a convergence activity: attention guidance (focusing participants on procedures to execute a convergence task) and discussion encouragement (engaging participants in conversations to combine knowledge on ideas). Our findings show that both attention guidance and discussion encouragement are correlated with higher convergence quality. We argue that attention guidance’s contribution is in its support of coordination, information processing, and goal specification. Similar, we argue that discussion encouragement’s contribution is in its stimulation of idea clarification and idea combination. Contrary to past research, our findings further show that satisfaction was higher after convergence than after brainstorming. PMID:29399005

Convergent Double Auction Mechanism for a Prosumers’ Decentralized Smart Grid

Directory of Open Access Journals (Sweden)

Tadahiro Taniguchi

2015-10-01

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

Semantic Convergence in the Bilingual Lexicon

Science.gov (United States)

Ameel, Eef; Malt, Barbara C.; Storms, Gert; Van Assche, Fons

2009-01-01

Bilinguals' lexical mappings for their two languages have been found to converge toward a common naming pattern. The present paper investigates in more detail how semantic convergence is manifested in bilingual lexical knowledge. We examined how semantic convergence affects the centers and boundaries of lexical categories for common household…

BRICS: Evolution and Convergence of Powers

Directory of Open Access Journals (Sweden)

Vatanyar Saidovich Yagya

2016-12-01

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

Convergence semigroup actions: generalized quotients

Directory of Open Access Journals (Sweden)

H. Boustique

2009-10-01

Full Text Available Continuous actions of a convergence semigroup are investigated in the category of convergence spaces. Invariance properties of actions as well as properties of a generalized quotient space are presented

Convergence on Self - Generated vs. Crowdsourced Ideas in Crisis Response: Comparing Social Exchange Processes and Satisfaction with Process

DEFF Research Database (Denmark)

Seeber, Isabella; Merz, Alexander B.; Maier, Ronald

2017-01-01

engage in social exchange processes to converge on a few promising ideas. Traditionally, teams work on self-generated ideas. However, in a crowdsourcing scenario, such as public participation in crisis response, teams may have to process crowd-generated ideas. To better understand this new practice......Social media allow crowds to generate many ideas to swiftly respond to events like crises, public policy discourse, or online town hall meetings. This allows organizations and governments to harness the innovative power of the crowd. As part of this setting, teams that process crowd ideas must......, it is important to investigate how converging on crowdsourced ideas affects the social exchange processes of teams and resulting outcomes. We conducted a laboratory experiment in which small teams working in a crisis response setting converged on self-generated or crowdsourced ideas in an emergency response...

Globalization and Contemporary Fertility Convergence.

Science.gov (United States)

Hendi, Arun S

2017-09-01

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

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

Energy Technology Data Exchange (ETDEWEB)

Friese, Daniel H., E-mail: daniel.h.friese@uit.no [Centre for Theoretical and Computational Chemistry CTCC, Department of Chemistry, University of Tromsø, N-9037 Tromsø (Norway); Törk, Lisa; Hättig, Christof, E-mail: christof.haettig@rub.de [Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44801 Bochum (Germany)

2014-11-21

We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

Basis set expansion for inverse problems in plasma diagnostic analysis

Energy Technology Data Exchange (ETDEWEB)

Jones, B.; Ruiz, C. L. [Sandia National Laboratories, PO Box 5800, Albuquerque, New Mexico 87185 (United States)

2013-07-15

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

Toward a Predictive Framework for Convergent Evolution: Integrating Natural History, Genetic Mechanisms, and Consequences for the Diversity of Life.

Science.gov (United States)

Agrawal, Anurag A

2017-08-01

A charm of biology as a scientific discipline is the diversity of life. Although this diversity can make laws of biology challenging to discover, several repeated patterns and general principles govern evolutionary diversification. Convergent evolution, the independent evolution of similar phenotypes, has been at the heart of one approach to understand generality in the evolutionary process. Yet understanding when and why organismal traits and strategies repeatedly evolve has been a central challenge. These issues were the focus of the American Society of Naturalists Vice Presidential Symposium in 2016 and are the subject of this collection of articles. Although naturalists have long made inferences about convergent evolution and its importance, there has been confusion in the interpretation of the pattern of convergence. Does convergence primarily indicate adaptation or constraint? How often should convergence be expected? Are there general principles that would allow us to predict where and when and by what mechanisms convergent evolution should occur? What role does natural history play in advancing our understanding of general evolutionary principles? In this introductory article, I address these questions, review several generalizations about convergent evolution that have emerged over the past 15 years, and present a framework for advancing the study and interpretation of convergence. Perhaps the most important emerging conclusion is that the genetic mechanisms of convergent evolution are phylogenetically conserved; that is, more closely related species tend to share the same genetic basis of traits, even when independently evolved. Finally, I highlight how the articles in this special issue further develop concepts, methodologies, and case studies at the frontier of our understanding of the causes and consequences of convergent evolution.

Functional imaging of stimulus convergence in amygdalar neurons during Pavlovian fear conditioning.

Directory of Open Access Journals (Sweden)

Sabiha K Barot

2009-07-01

Full Text Available Associative conditioning is a ubiquitous form of learning throughout the animal kingdom and fear conditioning is one of the most widely researched models for studying its neurobiological basis. Fear conditioning is also considered a model system for understanding phobias and anxiety disorders. A fundamental issue in fear conditioning regards the existence and location of neurons in the brain that receive convergent information about the conditioned stimulus (CS and unconditioned stimulus (US during the acquisition of conditioned fear memory. Convergent activation of neurons is generally viewed as a key event for fear learning, yet there has been almost no direct evidence of this critical event in the mammalian brain.Here, we used Arc cellular compartmental analysis of temporal gene transcription by fluorescence in situ hybridization (catFISH to identify neurons activated during single trial contextual fear conditioning in rats. To conform to temporal requirements of catFISH analysis we used a novel delayed contextual fear conditioning protocol which yields significant single- trial fear conditioning with temporal parameters amenable to catFISH analysis. Analysis yielded clear evidence that a population of BLA neurons receives convergent CS and US information at the time of the learning, that this only occurs when the CS-US arrangement is supportive of the learning, and that this process requires N-methyl-D-aspartate receptor activation. In contrast, CS-US convergence was not observed in dorsal hippocampus.Based on the pattern of Arc activation seen in conditioning and control groups, we propose that a key requirement for CS-US convergence onto BLA neurons is the potentiation of US responding by prior exposure to a novel CS. Our results also support the view that contextual fear memories are encoded in the amygdala and that the role of dorsal hippocampus is to process and transmit contextual CS information.

Frequency of convergence and accommodative disorders in a clinical population of Mashhad, Iran.

Science.gov (United States)

Hoseini-Yazdi, Seyed Hosein; Yekta, AbbasAli; Nouri, Hosein; Heravian, Javad; Ostadimoghaddam, Hadi; Khabazkhoob, Mehdi

2015-01-01

To investigate the frequency of convergence and accommodation anomalies in an optometric clinical setting in Mashhad, Iran, and to determine tests with highest accuracy in diagnosing these anomalies. From 261 patients who came to the optometric clinics of Mashhad University of Medical Sciences during a month, 83 of them were included in the study based on the inclusion criteria. Near point of convergence (NPC), near and distance heterophoria, monocular and binocular accommodative facility (MAF and BAF, respectively), lag of accommodation, positive and negative fusional vergences (PFV and NFV, respectively), AC/A ratio, relative accommodation, and amplitude of accommodation (AA) were measured to diagnose the convergence and accommodation anomalies. The results were also compared between symptomatic and asymptomatic patients. The accuracy of these tests was explored using sensitivity (S), specificity (Sp), and positive and negative likelihood ratios (LR+, LR-). Mean age of the patients was 21.3 ± 3.5 years and 14.5% of them had specific binocular and accommodative symptoms. Convergence and accommodative anomalies were found in 19.3% of the patients; accommodative excess (4.8%) and convergence insufficiency (3.6%) were the most common accommodative and convergence disorders, respectively. Symptomatic patients showed lower values for BAF (p = .003), MAF (p = .001), as well as AA (p = .001) compared with asymptomatic patients. Moreover, BAF (S = 75%, Sp = 62%) and MAF (S = 62%, Sp = 89%) were the most accurate tests for detecting accommodative and convergence disorders in terms of both sensitivity and specificity. Convergence and accommodative anomalies are the most common binocular disorders in optometric patients. Including tests of monocular and binocular accommodative facility in routine eye examinations as accurate tests to diagnose these anomalies requires further investigation.

Convergence of Networks

DEFF Research Database (Denmark)

Prasad, Ramjee; Ruggieri, Marina

2008-01-01

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

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. © 2015 Wiley Periodicals, Inc.

Monte Carlo criticality source convergence in a loosely coupled fuel storage system

International Nuclear Information System (INIS)

Blomquist, Roger N.; Gelbard, Ely M.

2003-01-01

The fission source convergence of a very loosely coupled array of 36 fuel subassemblies with slightly non-symmetric reflection is studied. The fission source converges very slowly from a uniform guess to the fundamental mode in which about 40% of the fissions occur in one corner subassembly. Eigenvalue and fission source estimates are analyzed using a set of statistical tests similar to those used in MCNP, including the 'drift-in-mean' test and a new drift-in-mean test using a linear fit to the cumulative estimate drift, the Shapiro-Wilk test for normality, the relative error test, and the '1/N' test. The normality test does not detect a drifting eigenvalue or fission source. Applied to eigenvalue estimates, the other tests generally fail to detect an unconverged solution, but they are sometimes effective when evaluating fission source distributions. None of the tests provides completely reliable indication of convergence, although they can detect nonconvergence. (author)

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.

Analysis of economic convergence through synthetic development indicators: the chilean case study

Directory of Open Access Journals (Sweden)

Víctor Fernando Figueroa Arcila

2003-01-01

Full Text Available This paper defends the use of convergence models to study the temporary evolution of the Chilean communes’ socioeconomic development. To do so, we will use an indicator made up of using multivariate analysis techniques. By means of regression models of transversal section and models of distributional dynamics we will outline, on the basis of the historic function of communal economies, the behaviour expected for those economies in future and, therefore, the tendencial evolution of Chilean territorial economic model.

Three propositions on why characteristics of performance management systems converge across policy areas with different levels of task complexity

DEFF Research Database (Denmark)

Bjørnholt, Bente; Lindholst, Andrej Christian; Agger Nielsen, Jeppe

2014-01-01

of task complexity amidst a lack of formal and overarching, government-wide policies. We advance our propositions from a case study comparing the characteristics of performance management systems across social services (eldercare) and technical services (park services) in Denmark. Contrary to expectations......This article investigates the differences and similarities between performance management systems across public services. We offer three propositions as to why the characteristics of performance management systems may still converge across policy areas in the public sector with different levels...... for divergence due to differences in task complexity, the characteristics of performance management systems in the two policy areas are observed to converge. On the basis of a case study, we propose that convergence has occurred due to 1) similarities in policy-specific reforms, 2) institutional pressures, and 3...

Need for reaction coordinates to ensure a complete basis set in an adiabatic representation of ion-atom collisions

Science.gov (United States)

Rabli, Djamal; McCarroll, Ronald

2018-02-01

This review surveys the different theoretical approaches, used to describe inelastic and rearrangement processes in collisions involving atoms and ions. For a range of energies from a few meV up to about 1 keV, the adiabatic representation is expected to be valid and under these conditions, inelastic and rearrangement processes take place via a network of avoided crossings of the potential energy curves of the collision system. In general, such avoided crossings are finite in number. The non-adiabatic coupling, due to the breakdown of the Born-Oppenheimer separation of the electronic and nuclear variables, depends on the ratio of the electron mass to the nuclear mass terms in the total Hamiltonian. By limiting terms in the total Hamiltonian correct to first order in the electron to nuclear mass ratio, a system of reaction coordinates is found which allows for a correct description of both inelastic channels. The connection between the use of reaction coordinates in the quantum description and the electron translation factors of the impact parameter approach is established. A major result is that only when reaction coordinates are used, is it possible to introduce the notion of a minimal basis set. Such a set must include all avoided crossings including both radial coupling and long range Coriolis coupling. But, only when reactive coordinates are used, can such a basis set be considered as complete. In particular when the centre of nuclear mass is used as centre of coordinates, rather than the correct reaction coordinates, it is shown that erroneous results are obtained. A few results to illustrate this important point are presented: one concerning a simple two-state Landau-Zener type avoided crossing, the other concerning a network of multiple crossings in a typical electron capture process involving a highly charged ion with a neutral atom.

Synaptic convergence regulates synchronization-dependent spike transfer in feedforward neural networks.

Science.gov (United States)

Sailamul, Pachaya; Jang, Jaeson; Paik, Se-Bum

2017-12-01

Correlated neural activities such as synchronizations can significantly alter the characteristics of spike transfer between neural layers. However, it is not clear how this synchronization-dependent spike transfer can be affected by the structure of convergent feedforward wiring. To address this question, we implemented computer simulations of model neural networks: a source and a target layer connected with different types of convergent wiring rules. In the Gaussian-Gaussian (GG) model, both the connection probability and the strength are given as Gaussian distribution as a function of spatial distance. In the Uniform-Constant (UC) and Uniform-Exponential (UE) models, the connection probability density is a uniform constant within a certain range, but the connection strength is set as a constant value or an exponentially decaying function, respectively. Then we examined how the spike transfer function is modulated under these conditions, while static or synchronized input patterns were introduced to simulate different levels of feedforward spike synchronization. We observed that the synchronization-dependent modulation of the transfer function appeared noticeably different for each convergence condition. The modulation of the spike transfer function was largest in the UC model, and smallest in the UE model. Our analysis showed that this difference was induced by the different spike weight distributions that was generated from convergent synapses in each model. Our results suggest that, the structure of the feedforward convergence is a crucial factor for correlation-dependent spike control, thus must be considered important to understand the mechanism of information transfer in the brain.

Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

Science.gov (United States)

Roy, Dipankar; Marianski, Mateusz; Maitra, Neepa T.; Dannenberg, J. J.

2012-10-01

We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show that the functionals do not generally follow the expected trends in interaction energies, basis set superposition errors (BSSE), and interaction distances as a function of basis set size. The functionals parameterized to treat dispersion interactions often overestimate these interactions, sometimes by quite a lot, when compared to higher level calculations. Which functionals work best depends upon the examples chosen. The B3LYP and X3LYP functionals, which do not describe pure dispersion interactions, appear to describe dispersion mixed with induction about as accurately as those parametrized to treat dispersion. We observed significant differences in high-level wavefunction calculations in a basis set larger than those used to generate the structures in many of the databases. We discuss the implications for highly parameterized functionals based on these databases, as well as the use of simple potential energy for fitting the parameters rather than experimentally determinable thermodynamic state functions that involve consideration of vibrational states.

Repeated functional convergent effects of NaV1.7 on acid insensitivity in hibernating mammals.

Science.gov (United States)

Liu, Zhen; Wang, Wei; Zhang, Tong-Zuo; Li, Gong-Hua; He, Kai; Huang, Jing-Fei; Jiang, Xue-Long; Murphy, Robert W; Shi, Peng

2014-02-07

Hibernating mammals need to be insensitive to acid in order to cope with conditions of high CO2; however, the molecular basis of acid tolerance remains largely unknown. The African naked mole-rat (Heterocephalus glaber) and hibernating mammals share similar environments and physiological features. In the naked mole-rat, acid insensitivity has been shown to be conferred by the functional motif of the sodium ion channel NaV1.7. There is now an opportunity to evaluate acid insensitivity in other taxa. In this study, we tested for functional convergence of NaV1.7 in 71 species of mammals, including 22 species that hibernate. Our analyses revealed a functional convergence of amino acid sequences, which occurred at least six times independently in mammals that hibernate. Evolutionary analyses determined that the convergence results from both parallel and divergent evolution of residues in the functional motif. Our findings not only identify the functional molecules responsible for acid insensitivity in hibernating mammals, but also open new avenues to elucidate the molecular underpinnings of acid insensitivity in mammals.

Basis set expansion for inverse problems in plasma diagnostic analysis

Science.gov (United States)

Jones, B.; Ruiz, C. L.

2013-07-01

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

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

NARCIS (Netherlands)

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

2015-01-01

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

On the Convergence of Piecewise Linear Strategic Interaction Dynamics on Networks

KAUST Repository

Gharesifard, Bahman

2015-09-11

We prove that the piecewise linear best-response dynamical systems of strategic interactions are asymptotically convergent to their set of equilibria on any weighted undirected graph. We study various features of these dynamical systems, including the uniqueness and abundance properties of the set of equilibria and the emergence of unstable equilibria. We also introduce the novel notions of social equivalence and social dominance on directed graphs, and demonstrate some of their interesting implications, including their correspondence to consensus and chromatic number of partite graphs. Examples illustrate our results.

Converging on the Initial Mass Function of Stars

International Nuclear Information System (INIS)

Federrath, Christoph; Krumholz, Mark; Hopkins, Philip F.

2017-01-01

Understanding the origin of stellar masses—the initial mass function (IMF)— remains one of the most challenging problems in astrophysics. The IMF is a key ingredient for simulations of galaxy formation and evolution, and is used to calibrate star formation relations in extra-galactic observations. Modeling the IMF directly in hydrodynamical simulations has been attempted in several previous studies, but the most important processes that control the IMF remain poorly understood. This is because predicting the IMF from direct hydrodynamical simulations involves complex physics such as turbulence, magnetic fields, radiation feedback and mechanical feedback, all of which are difficult to model and the methods used have limitations in terms of accuracy and computational efficiency. Moreover, a physical interpretation of the simulated IMFs requires a numerically converged solution at high resolution, which has so far not been convincingly demonstrated. Here we present a resolution study of star cluster formation aimed at producing a converged IMF. We compare a set of magnetohydrodynamical (MHD) adaptive-mesh-refinement simulations with three different implementations of the thermodynamics of the gas: 1) with an isothermal equation of state (EOS), 2) with a polytropic EOS, and 3) with a simple stellar heating feedback model. We show that in the simulations with an isothermal or polytropic EOS, the number of stars and their mass distributions depend on the numerical resolution. By contrast, the simulations that employ the simple radiative feedback module demonstrate convergence in the number of stars formed and in their IMFs. (paper)

Statistical convergence on intuitionistic fuzzy normed spaces

International Nuclear Information System (INIS)

Karakus, S.; Demirci, K.; Duman, O.

2008-01-01

Saadati and Park [Saadati R, Park JH, Chaos, Solitons and Fractals 2006;27:331-44] has recently introduced the notion of intuitionistic fuzzy normed space. In this paper, we study the concept of statistical convergence on intuitionistic fuzzy 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 intuitionistic fuzzy normed spaces

Convergence or divergence of male and female physicians' hours of work and income.

Science.gov (United States)

Dedobbeleer, N; Contandriopoulos, A P; Desjardins, S

1995-08-01

This article verifies if the increase in the percentage of women in the medical profession led to the convergence of male and female physicians' hours of work as well as income. Active physicians in Quebec in 1978 were compared to the ones in 1988. Data were obtained from the computerized files of the Quebec Corporation of Physicians and the Régie d'assurance-maladie du Quebec. Despite the increasing representation of women in the medical profession, gender differences in hours worked and income remained. However, results also showed a tendency toward a convergence in total hours of work, more behavioral variation among women physicians and some behavioral change among men. The experience of the past should thus not be used as the basis for projections of future physician productivity or for medical manpower planning purposes without a careful analysis of trends in behavioral changes.

Cultura da Convergência

Directory of Open Access Journals (Sweden)

Rogério Christofoletti

2008-12-01

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

Experiment and theory at the convergence limit: accurate equilibrium structure of picolinic acid by gas-phase electron diffraction and coupled-cluster computations.

Science.gov (United States)

Vogt, Natalja; Marochkin, Ilya I; Rykov, Anatolii N

2018-04-18

carbon dioxide have been used to examine the convergence with respect to the basis set size.

Convergent systems vs. incremental stability

NARCIS (Netherlands)

Rüffer, B.S.; Wouw, van de N.; Mueller, M.

2013-01-01

Two similar stability notions are considered; one is the long established notion of convergent systems, the other is the younger notion of incremental stability. Both notions require that any two solutions of a system converge to each other. Yet these stability concepts are different, in the sense

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

Directory of Open Access Journals (Sweden)

Shenghua Wang

2013-01-01

Full Text Available We first introduce the concept of Bregman asymptotically quasinonexpansive mappings and prove that the fixed point set of this kind of mappings is closed and convex. Then we construct an iterative scheme to find a common element of the set of solutions of an equilibrium problem and the set of common fixed points of a countable family of Bregman asymptotically quasinonexpansive mappings in reflexive Banach spaces and prove strong convergence theorems. Our results extend the recent ones of some others.

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.

Convergence results for a class of abstract continuous descent methods

Directory of Open Access Journals (Sweden)

Sergiu Aizicovici

2004-03-01

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

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.

Cultura da Convergência

Directory of Open Access Journals (Sweden)

Rogério Christofoletti

2008-12-01

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

Sea ice in the Baltic Sea - revisiting BASIS ice, a~historical data set covering the period 1960/1961-1978/1979

Science.gov (United States)

Löptien, U.; Dietze, H.

2014-06-01

The Baltic Sea is a seasonally ice-covered, marginal sea, situated in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised 1981 in a joint project of the Finnish Institute of Marine Research (today Finish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website www.baltic-ocean.org hosts the post-prossed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science PANGEA (doi:10.1594/PANGEA.832353).

Sea ice in the Baltic Sea - revisiting BASIS ice, a historical data set covering the period 1960/1961-1978/1979

Science.gov (United States)

Löptien, U.; Dietze, H.

2014-12-01

The Baltic Sea is a seasonally ice-covered, marginal sea in central northern Europe. It is an essential waterway connecting highly industrialised countries. Because ship traffic is intermittently hindered by sea ice, the local weather services have been monitoring sea ice conditions for decades. In the present study we revisit a historical monitoring data set, covering the winters 1960/1961 to 1978/1979. This data set, dubbed Data Bank for Baltic Sea Ice and Sea Surface Temperatures (BASIS) ice, is based on hand-drawn maps that were collected and then digitised in 1981 in a joint project of the Finnish Institute of Marine Research (today the Finnish Meteorological Institute (FMI)) and the Swedish Meteorological and Hydrological Institute (SMHI). BASIS ice was designed for storage on punch cards and all ice information is encoded by five digits. This makes the data hard to access. Here we present a post-processed product based on the original five-digit code. Specifically, we convert to standard ice quantities (including information on ice types), which we distribute in the current and free Network Common Data Format (NetCDF). Our post-processed data set will help to assess numerical ice models and provide easy-to-access unique historical reference material for sea ice in the Baltic Sea. In addition we provide statistics showcasing the data quality. The website http://www.baltic-ocean.org hosts the post-processed data and the conversion code. The data are also archived at the Data Publisher for Earth & Environmental Science, PANGAEA (doi:10.1594/PANGAEA.832353).

Program Responses to Acute and Chronic Malnutrition: Divergences and Convergences123

Science.gov (United States)

Bergeron, Gilles; Castleman, Tony

2012-01-01

Program approaches for addressing acute malnutrition and those for addressing chronic malnutrition have grown in different directions. Their specialization has led to productive advances in the efficacy of specific interventions but has also created divergences in implementation. Greater convergence and integration between the 2 sets of approaches would help programs respond to the diversity of conditions faced in the field and enable a more comprehensive continuum of care from prevention to treatment. After reviewing the causes of the differences in approach, this paper examines programmatic and scientific challenges to greater convergence and suggests steps to promote effective integration of acute and chronic malnutrition services. Steps include strengthening community linkages between program platforms, assessing the degree and type of integration needed in various situations, identifying cost efficiencies, and developing joint tools where possible. PMID:22516735

Convergent Polishing: A Simple, Rapid, Full Aperture Polishing Process of High Quality Optical Flats & Spheres

Science.gov (United States)

Suratwala, Tayyab; Steele, Rusty; Feit, Michael; Dylla-Spears, Rebecca; Desjardin, Richard; Mason, Dan; Wong, Lana; Geraghty, Paul; Miller, Phil; Shen, Nan

2014-01-01

Convergent Polishing is a novel polishing system and method for finishing flat and spherical glass optics in which a workpiece, independent of its initial shape (i.e., surface figure), will converge to final surface figure with excellent surface quality under a fixed, unchanging set of polishing parameters in a single polishing iteration. In contrast, conventional full aperture polishing methods require multiple, often long, iterative cycles involving polishing, metrology and process changes to achieve the desired surface figure. The Convergent Polishing process is based on the concept of workpiece-lap height mismatch resulting in pressure differential that decreases with removal and results in the workpiece converging to the shape of the lap. The successful implementation of the Convergent Polishing process is a result of the combination of a number of technologies to remove all sources of non-uniform spatial material removal (except for workpiece-lap mismatch) for surface figure convergence and to reduce the number of rogue particles in the system for low scratch densities and low roughness. The Convergent Polishing process has been demonstrated for the fabrication of both flats and spheres of various shapes, sizes, and aspect ratios on various glass materials. The practical impact is that high quality optical components can be fabricated more rapidly, more repeatedly, with less metrology, and with less labor, resulting in lower unit costs. In this study, the Convergent Polishing protocol is specifically described for fabricating 26.5 cm square fused silica flats from a fine ground surface to a polished ~λ/2 surface figure after polishing 4 hr per surface on a 81 cm diameter polisher. PMID:25489745

Novel approach for tomographic reconstruction of gas concentration distributions in air: Use of smooth basis functions and simulated annealing

Science.gov (United States)

Drescher, A. C.; Gadgil, A. J.; Price, P. N.; Nazaroff, W. W.

Optical remote sensing and iterative computed tomography (CT) can be applied to measure the spatial distribution of gaseous pollutant concentrations. We conducted chamber experiments to test this combination of techniques using an open path Fourier transform infrared spectrometer (OP-FTIR) and a standard algebraic reconstruction technique (ART). Although ART converged to solutions that showed excellent agreement with the measured ray-integral concentrations, the solutions were inconsistent with simultaneously gathered point-sample concentration measurements. A new CT method was developed that combines (1) the superposition of bivariate Gaussians to represent the concentration distribution and (2) a simulated annealing minimization routine to find the parameters of the Gaussian basis functions that result in the best fit to the ray-integral concentration data. This method, named smooth basis function minimization (SBFM), generated reconstructions that agreed well, both qualitatively and quantitatively, with the concentration profiles generated from point sampling. We present an analysis of two sets of experimental data that compares the performance of ART and SBFM. We conclude that SBFM is a superior CT reconstruction method for practical indoor and outdoor air monitoring applications.

Δim-lacunary statistical convergence of order α

Science.gov (United States)

Altınok, Hıfsı; Et, Mikail; Işık, Mahmut

2018-01-01

The purpose of this work is to introduce the concepts of Δim-lacunary statistical convergence of order α and lacunary strongly (Δim,p )-convergence of order α. We establish some connections between lacunary strongly (Δim,p )-convergence of order α and Δim-lacunary statistical convergence of order α. It is shown that if a sequence is lacunary strongly (Δim,p )-summable of order α then it is Δim-lacunary statistically convergent of order α.

Strategic business transformation through technology convergence

DEFF Research Database (Denmark)

Agarwal, Nivedita; Brem, Alexander

2015-01-01

-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......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...

Global Convergence of a Spectral Conjugate Gradient Method for Unconstrained Optimization

Directory of Open Access Journals (Sweden)

Jinkui Liu

2012-01-01

Full Text Available A new nonlinear spectral conjugate descent method for solving unconstrained optimization problems is proposed on the basis of the CD method and the spectral conjugate gradient method. For any line search, the new method satisfies the sufficient descent condition gkTdk<−∥gk∥2. Moreover, we prove that the new method is globally convergent under the strong Wolfe line search. The numerical results show that the new method is more effective for the given test problems from the CUTE test problem library (Bongartz et al., 1995 in contrast to the famous CD method, FR method, and PRP method.

Basis set effects on the energy and hardness profiles of the ...

Indian Academy of Sciences (India)

Unknown

maximum hardness principle (MHP); spurious stationary points; hydrogen fluoride dimer. 1. Introduction ... This error can be solved when accounting for the basis ..... DURSI for financial support through the Distinguished. University Research ...

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

A Globally Convergent Matrix-Free Method for Constrained Equations and Its Linear Convergence Rate

Directory of Open Access Journals (Sweden)

Min Sun

2014-01-01

Full Text Available A matrix-free method for constrained equations is proposed, which is a combination of the well-known PRP (Polak-Ribière-Polyak conjugate gradient method and the famous hyperplane projection method. The new method is not only derivative-free, but also completely matrix-free, and consequently, it can be applied to solve large-scale constrained equations. We obtain global convergence of the new method without any differentiability requirement on the constrained equations. Compared with the existing gradient methods for solving such problem, the new method possesses linear convergence rate under standard conditions, and a relax factor γ is attached in the update step to accelerate convergence. Preliminary numerical results show that it is promising in practice.

"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…

Population genomic scans suggest novel genes underlie convergent flowering time evolution in the introduced range of Arabidopsis thaliana.

Science.gov (United States)

Gould, Billie A; Stinchcombe, John R

2017-01-01

A long-standing question in evolutionary biology is whether the evolution of convergent phenotypes results from selection on the same heritable genetic components. Using whole-genome sequencing and genome scans, we tested whether the evolution of parallel longitudinal flowering time clines in the native and introduced ranges of Arabidopsis thaliana has a similar genetic basis. We found that common variants of large effect on flowering time in the native range do not appear to have been under recent strong selection in the introduced range. We identified a set of 38 new candidate genes that are putatively linked to the evolution of flowering time. A high degree of conditional neutrality of flowering time variants between the native and introduced range may preclude parallel evolution at the level of genes. Overall, neither gene pleiotropy nor available standing genetic variation appears to have restricted the evolution of flowering time to high-frequency variants from the native range or to known flowering time pathway genes. © 2016 John Wiley & Sons Ltd.

Sectoral Energy, and Labour, Productivity Convergence

International Nuclear Information System (INIS)

Mulder, P.; De Groot, H.L.F.

2007-01-01

This paper empirically investigates the development of cross-country differences in energy- and labour productivity. The analysis is performed at a detailed sectoral level for 14 OECD countries, covering the period 1970-1997. A ρ-convergence analysis reveals that the development over time of the cross-country variation in productivity performance differs across sectors as well as across different levels of aggregation. Both patterns of convergence as well as divergence are found. Cross-country variation of productivity levels is typically larger for energy than for labour. A β-convergence analysis provides support for the hypothesis that in most sectors lagging countries tend to catch up with technological leaders, in particular in terms of energy productivity. Moreover, the results show that convergence is conditional, meaning that productivity levels converge to country-specific steady states. Energy prices and wages are shown to positively affect energy- and labour-productivity growth, respectively. We also find evidence for the importance of economies of scale, whereas the investment share, openness and specialization play only a modest role in explaining cross-country variation in energy- and labour-productivity growth

Convergence Insufficiency

Science.gov (United States)

... is also found to be weak. If both accommodation and convergence are weak, reading glasses, sometimes with prism added, may be a great option for these patients. It is very difficult to improve accommodation with exercises. Updated 7/2017 Eye Terms & Conditions ...

Weak convergence and uniform normalization in infinitary rewriting

DEFF Research Database (Denmark)

Simonsen, Jakob Grue

2010-01-01

the starkly surprising result that for any orthogonal system with finitely many rules, the system is weakly normalizing under weak convergence if{f} it is strongly normalizing under weak convergence if{f} it is weakly normalizing under strong convergence if{f} it is strongly normalizing under strong...... convergence. As further corollaries, we derive a number of new results for weakly convergent rewriting: Systems with finitely many rules enjoy unique normal forms, and acyclic orthogonal systems are confluent. Our results suggest that it may be possible to recover some of the positive results for strongly...

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

Directory of Open Access Journals (Sweden)

Karina Kapusta

2015-10-01

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

The new world of discovery, invention, and innovation: convergence of knowledge, technology, and society

Energy Technology Data Exchange (ETDEWEB)

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

2013-09-15

Convergence of knowledge and technology for the benefit of society (CKTS) is the core opportunity for progress in the twenty-first century. CKTS is defined as the escalating and transformative interactions among seemingly different disciplines, technologies, communities, and domains of human activity to achieve mutual compatibility, synergism, and integration, and through this process to create added value and branch out to meet shared goals. Convergence has been progressing by stages over the past several decades, beginning with nanotechnology for the material world, followed by convergence of nanotechnology, biotechnology, information, and cognitive science (NBIC) for emerging technologies. CKTS is the third level of convergence. It suggests a general process to advance creativity, innovation, and societal progress based on five general purpose principles: (1) the interdependence of all components of nature and society, (2) decision analysis for research, development, and applications based on dynamic system-logic deduction, (3) enhancement of creativity and innovation through evolutionary processes of convergence that combines existing principles and divergence that generates new ones, (4) the utility of higher-level cross-domain languages to generate new solutions and support transfer of new knowledge, and (5) the value of vision-inspired basic research embodied in grand challenges. CKTS is a general purpose approach in knowledge society. It allows society to answer questions and resolve problems that isolated capabilities cannot, as well as to create new competencies, knowledge, and technologies on this basis. Possible solutions are outlined for key societal challenges in the next decade, including support for foundational emerging technologies NBIC to penetrate essential platforms of human activity and create new industries and jobs, improve lifelong wellness and human potential, achieve personalized and integrated healthcare and education, and secure a

The new world of discovery, invention, and innovation: convergence of knowledge, technology, and society

International Nuclear Information System (INIS)

Roco, Mihail C.; Bainbridge, William S.

2013-01-01

Convergence of knowledge and technology for the benefit of society (CKTS) is the core opportunity for progress in the twenty-first century. CKTS is defined as the escalating and transformative interactions among seemingly different disciplines, technologies, communities, and domains of human activity to achieve mutual compatibility, synergism, and integration, and through this process to create added value and branch out to meet shared goals. Convergence has been progressing by stages over the past several decades, beginning with nanotechnology for the material world, followed by convergence of nanotechnology, biotechnology, information, and cognitive science (NBIC) for emerging technologies. CKTS is the third level of convergence. It suggests a general process to advance creativity, innovation, and societal progress based on five general purpose principles: (1) the interdependence of all components of nature and society, (2) decision analysis for research, development, and applications based on dynamic system-logic deduction, (3) enhancement of creativity and innovation through evolutionary processes of convergence that combines existing principles and divergence that generates new ones, (4) the utility of higher-level cross-domain languages to generate new solutions and support transfer of new knowledge, and (5) the value of vision-inspired basic research embodied in grand challenges. CKTS is a general purpose approach in knowledge society. It allows society to answer questions and resolve problems that isolated capabilities cannot, as well as to create new competencies, knowledge, and technologies on this basis. Possible solutions are outlined for key societal challenges in the next decade, including support for foundational emerging technologies NBIC to penetrate essential platforms of human activity and create new industries and jobs, improve lifelong wellness and human potential, achieve personalized and integrated healthcare and education, and secure a

The new world of discovery, invention, and innovation: convergence of knowledge, technology, and society

Science.gov (United States)

Roco, Mihail C.; Bainbridge, William S.

2013-09-01

Convergence of knowledge and technology for the benefit of society (CKTS) is the core opportunity for progress in the twenty-first century. CKTS is defined as the escalating and transformative interactions among seemingly different disciplines, technologies, communities, and domains of human activity to achieve mutual compatibility, synergism, and integration, and through this process to create added value and branch out to meet shared goals. Convergence has been progressing by stages over the past several decades, beginning with nanotechnology for the material world, followed by convergence of nanotechnology, biotechnology, information, and cognitive science (NBIC) for emerging technologies. CKTS is the third level of convergence. It suggests a general process to advance creativity, innovation, and societal progress based on five general purpose principles: (1) the interdependence of all components of nature and society, (2) decision analysis for research, development, and applications based on dynamic system-logic deduction, (3) enhancement of creativity and innovation through evolutionary processes of convergence that combines existing principles and divergence that generates new ones, (4) the utility of higher-level cross-domain languages to generate new solutions and support transfer of new knowledge, and (5) the value of vision-inspired basic research embodied in grand challenges. CKTS is a general purpose approach in knowledge society. It allows society to answer questions and resolve problems that isolated capabilities cannot, as well as to create new competencies, knowledge, and technologies on this basis. Possible solutions are outlined for key societal challenges in the next decade, including support for foundational emerging technologies NBIC to penetrate essential platforms of human activity and create new industries and jobs, improve lifelong wellness and human potential, achieve personalized and integrated healthcare and education, and secure a

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...

Quadratically convergent MCSCF scheme using Fock operators

International Nuclear Information System (INIS)

Das, G.

1981-01-01

A quadratically convergent formulation of the MCSCF method using Fock operators is presented. Among its advantages the present formulation is quadratically convergent unlike the earlier ones based on Fock operators. In contrast to other quadratically convergent schemes as well as the one based on generalized Brillouin's theorem, this method leads easily to a hybrid scheme where the weakly coupled orbitals (such as the core) are handled purely by Fock equations, while the rest of the orbitals are treated by a quadratically convergent approach with a truncated virtual space obtained by the use of the corresponding Fock equations

Simulating Metabolite Basis Sets for in vivo MRS Quantification; Incorporating details of the PRESS Pulse Sequence by means of the GAMMA C++ library

NARCIS (Netherlands)

Van der Veen, J.W.; Van Ormondt, D.; De Beer, R.

2012-01-01

In this work we report on generating/using simulated metabolite basis sets for the quantification of in vivo MRS signals, assuming that they have been acquired by using the PRESS pulse sequence. To that end we have employed the classes and functions of the GAMMA C++ library. By using several

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

Science.gov (United States)

Hutter, Jürg

2003-03-01

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

a globally convergent hyperpl onvergent hyperplane

African Journals Online (AJOL)

userpc

Bayero Journal of Pure and App. ISSN 2006 – 6996 ... Globally Convergent Hyper plane-BFGS method for solving nonline. The attractive ... Numerical performance on some b rates there liability ..... convergence of a class of quasi methods on ...

Property - preserving convergent sequences of invariant sets for linear discrete - time systems

NARCIS (Netherlands)

Athanasopoulos, N.; Lazar, M.; Bitsoris, G.

2014-01-01

Abstract: New sequences of monotonically increasing sets are introduced, for linear discrete-time systems subject to input and state constraints. The elements of the set sequences are controlled invariant and admissible regions of stabilizability. They are generated from the iterative application of

Program Responses to Acute and Chronic Malnutrition: Divergences and Convergences123

OpenAIRE

Bergeron, Gilles; Castleman, Tony

2012-01-01

Program approaches for addressing acute malnutrition and those for addressing chronic malnutrition have grown in different directions. Their specialization has led to productive advances in the efficacy of specific interventions but has also created divergences in implementation. Greater convergence and integration between the 2 sets of approaches would help programs respond to the diversity of conditions faced in the field and enable a more comprehensive continuum of care from prevention to ...

The Mackey convergence condition for spaces with webs

Directory of Open Access Journals (Sweden)

Thomas E. Gilsdorf

1988-01-01

Full Text Available If each sequence converging to 0 in a locally convex space is also Mackey convergent to 0, that space is said to satisfy the Mackey convergence condition. The problem of characterizing those locally convex spaces with this property is still open. In this paper, spaces with compatible webs are used to construct both a necessary and a sufficient condition for a locally convex space to satisfy the Mackey convergence condition.

On statistical acceleration convergence of double sequences

Directory of Open Access Journals (Sweden)

Bipan Hazarika

2017-04-01

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

Convergence of carbon dioxide emissions in different sectors in China

International Nuclear Information System (INIS)

Wang, Juan; Zhang, Kezhong

2014-01-01

In this paper, we analyze differences in per capita carbon dioxide emissions from 1996 to 2010 in six sectors across 28 provinces in China and examine the σ-convergence, stochastic convergence and β-convergence of these emissions. We also investigate the factors that impact the convergence of per capita carbon dioxide emissions in each sector. The results show that per capita carbon dioxide emissions in all sectors converged across provinces from 1996 to 2010. Factors that impact the convergence of per capita carbon dioxide emissions in each sector vary: GDP (gross domestic product) per capita, industrialization process and population density impact convergence in the Industry sector, while GDP per capita and population density impact convergence in the Transportation, Storage, Postal, and Telecommunications Services sector. Aside from GDP per capita and population density, trade openness also impacts convergence in the Wholesale, Retail, Trade, and Catering Service sector. Population density is the only factor that impacts convergence in the Residential Consumption sector. - Highlights: • Analyze differences in CO 2 emissions in six sectors among 28 provinces in China. • Examine the convergence of CO 2 emissions in six sectors. • Investigate factors impact on convergence of CO 2 emissions in each sector. • Factors impact on convergence of per capita CO 2 emissions in each sector vary

Humanity and Environment Co-influence in the Shadow of Technological Convergence

Science.gov (United States)

Ezdina, Natalya

2017-11-01

Today one of the most important issues is the search for controlled ways of sustainable development of civilization, society, and a human. Previously, the development of society was determined by natural and evolutionary factors based on the principle of natural selection of living organisms and populations. However, as social institutions are developing, the technological factors of development, determined by the ideas about this phenomenon - the special arrangement of productive forces and the need to protect or change the environment, began to appear. The end of the 20th century was marked by the realization of a new, universal form of economic and technological synthesis - convergence, which, in the process of developing science and improving technology, became so comprehensive and widespread that today it can be called the force that transforms the environment. In this regard, it is convergent technologies that become the focus and the basis for research of the processes uniting the main spheres of human activity - science, society and technology, which will lead to a new form of interaction with the environment, conditioned not only by scientific and technological changes and social factors, but also new organizational forms of their interaction.

Humanity and Environment Co-influence in the Shadow of Technological Convergence

Directory of Open Access Journals (Sweden)

Ezdina Natalya

2017-01-01

Full Text Available Today one of the most important issues is the search for controlled ways of sustainable development of civilization, society, and a human. Previously, the development of society was determined by natural and evolutionary factors based on the principle of natural selection of living organisms and populations. However, as social institutions are developing, the technological factors of development, determined by the ideas about this phenomenon - the special arrangement of productive forces and the need to protect or change the environment, began to appear. The end of the 20th century was marked by the realization of a new, universal form of economic and technological synthesis - convergence, which, in the process of developing science and improving technology, became so comprehensive and widespread that today it can be called the force that transforms the environment. In this regard, it is convergent technologies that become the focus and the basis for research of the processes uniting the main spheres of human activity - science, society and technology, which will lead to a new form of interaction with the environment, conditioned not only by scientific and technological changes and social factors, but also new organizational forms of their interaction.

Quantifying convergence in the sciences

Directory of Open Access Journals (Sweden)

Sara Lumbreras

2016-02-01

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

Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

Energy Technology Data Exchange (ETDEWEB)

Hehn, Anna-Sophia; Holzer, Christof; Klopper, Wim, E-mail: klopper@kit.edu

2016-11-10

Highlights: • Ring-coupled-cluster-doubles approach now implemented with exchange terms. • Ring-coupled-cluster-doubles approach now implemented with F12 functions. • Szabo–Ostlund scheme (SO2) implemented for use in SAPT. • Fast convergence to the limit of a complete basis. • Implementation in the TURBOMOLE program system. - Abstract: Random-phase-approximation (RPA) methods have proven to be powerful tools in electronic-structure theory, being non-empirical, computationally efficient and broadly applicable to a variety of molecular systems including small-gap systems, transition-metal compounds and dispersion-dominated complexes. Applications are however hindered due to the slow basis-set convergence of the electron-correlation energy with the one-electron basis. As a remedy, we present approximate explicitly-correlated RPA approaches based on the ring-coupled-cluster-doubles formulation including exchange contributions. Test calculations demonstrate that the basis-set convergence of correlation energies is drastically accelerated through the explicitly-correlated approach, reaching 99% of the basis-set limit with triple-zeta basis sets. When implemented in close analogy to early work by Szabo and Ostlund [36], the new explicitly-correlated ring-coupled-cluster-doubles approach including exchange has the perspective to become a valuable tool in the framework of symmetry-adapted perturbation theory (SAPT) for the computation of dispersion energies of molecular complexes of weakly interacting closed-shell systems.

Beyond Brainstorming: Exploring Convergence in Teams

DEFF Research Database (Denmark)

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

2017-01-01

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

Convergence analysis of canonical genetic algorithms.

Science.gov (United States)

Rudolph, G

1994-01-01

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

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

NARCIS (Netherlands)

Jansen, Pieter W.

2006-01-01

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

convergent methods for calculating thermodynamic Green functions

OpenAIRE

Bowen, S. P.; Williams, C. D.; Mancini, J. D.

1984-01-01

A convergent method of approximating thermodynamic Green functions is outlined briefly. The method constructs a sequence of approximants which converges independently of the strength of the Hamiltonian's coupling constants. Two new concepts associated with the approximants are introduced: the resolving power of the approximation, and conditional creation (annihilation) operators. These ideas are illustrated on an exactly soluble model and a numerical example. A convergent expression for the s...

On convergence of trajectory attractors of the 3D Navier-Stokes-α model as α approaches 0

International Nuclear Information System (INIS)

Vishik, M I; Chepyzhov, V V; Titi, E S

2007-01-01

We study the relations between the long-time dynamics of the Navier-Stokes-α model and the exact 3D Navier-Stokes system. We prove that bounded sets of solutions of the Navier-Stokes-α model converge to the trajectory attractor A 0 of the 3D Navier-Stokes system as the time approaches infinity and α approaches zero. In particular, we show that the trajectory attractor A α of the Navier-Stokes-α model converges to the trajectory attractor A 0 of the 3D Navier-Stokes system as α→0+. We also construct the minimal limit A min (subset or equal A 0 ) of the trajectory attractor A α as α→0+ and prove that the set A min is connected and strictly invariant. Bibliography: 35 titles.

Convergence theorems for strictly hemi-contractive maps

International Nuclear Information System (INIS)

Chidume, C.E.; Osilike, M.O.

1992-04-01

It is proved that each of two well-known fixed point iteration methods (the Mann and the Ishikawa iteration methods) converges strongly to the fixed point of strictly hemi-contractive map in real Banach spaces with property (U, λ, m+1,m), λ is an element of R, m is an element of IN. The class of strictly hemi-contractive maps includes all strictly pseudo-contractive maps with nonempty fixed point sets; and Banach spaces with property (U, λ, m+1, m), λ is an element of R, m is an element of IN include the L p (or l p ) spaces, p≥2. Our theorems generalize important known results. (author). 22 refs

Convergence of knowledge, technology and society beyond convergence of nano-bio-info-cognitive technologies

CERN Document Server

Bainbridge, William; Tonn, Bruce; Whitesides, George

2013-01-01

Convergence of knowledge and technology for the benefit of society (CKTS) is the core opportunity for progress in the 21st century, based on five principles: (1) the interdependence of all components of nature and society, (2) enhancement of creativity and innovation through evolutionary processes of convergence that combine existing principles, and divergence that generates new ones, (3) decision analysis for research and development based on system-logic deduction, (4) higher-level cross-domain languages to generate new solutions and support transfer of new knowledge, and (5) vision-inspired basic research embodied in grand challenges. Solutions are outlined for key societal challenges, including creating new industries and jobs, improving lifelong wellness and human potential, achieving personalized and integrated healthcare and education, and securing a sustainable quality of life for all. This report provides a ten-year “NBIC2” vision within a longer-term framework for converging technology and human...

IFRS and US GAAP convergence in the area of borrowing costs

Directory of Open Access Journals (Sweden)

Hana Bohušová

2009-01-01

Full Text Available An agreement from Norwalk was issued in September 2002 on the basis of negotiations of Financial Accounting Standards Board (FASB a International Accounting Standards Board (IASB for the elimination of restrictions in the form of two different systems of financial reporting. The aim is to ensure absolute compatibility of existing U.S. GAAP and IFRS and the coordination of work programs in the future. Document Memorandum of Understanding was issued in 2006 in the frame of ongoing process of convergence, in which the FASB and IASB confirm their intention to create high-quality and global financial reporting standards. In this document there are specified areas, which would lead to convergence of procedures.Borrowing costs have been one from the fields, which was the subject of convergence works. U.S. GAAP dictated capitalization of borrowing costs incurred in connection with the acquisition of qualifying assets, while the IAS/IFRS leaved the decision on accounting entities, how it recognize and record borrowing costs incurred in connection with the acquisition of the assets.In the beginning, the method of analysis and description is used to identify and describe the basic difference of both systems, which had existed before the initiation of convergence within the frame of “Borrowing Costs” project. The above mentioned primary analysis has served as the basis for the further comparative analysis and synthesis.The paper further presents comparative analysis of two basic methodical approaches towards the borrowing costs reporting incurred in relation to the acquisition of the qualifying assets, which was possible to apply until 31st Dec 2008 under IFRS system.The comparative analysis is based on empirical company data. The subjects are mainly the differences in the indicators, which are used for the evaluation of the company financial situation. According (Suvova, 1999, mainly the indicators of vertical analysis of property and capital structure

Explaining convergence of oecd welfare states

DEFF Research Database (Denmark)

Schmitt, C.; Starke, Peter

2011-01-01

of conditional convergence helps to both better describe and explain the phenomenon. By applying error correction models, we examine conditional convergence of various types of social expenditure in 21 OECD countries between 1980 and 2005. Our empirical findings go beyond the existing literature in two respects...

Increased onset of vergence adaptation reduces excessive accommodation during the orthoptic treatment of convergence insufficiency.

Science.gov (United States)

Sreenivasan, Vidhyapriya; Bobier, William R

2015-06-01

This research tested the hypothesis that the successful treatment of convergence insufficiency (CI) with vision-training (VT) procedures, leads to an increased capacity of vergence adaptation (VAdapt) allowing a more rapid downward adjustment of the convergence accommodation cross-link. Nine subjects with CI were recruited from a clinical population, based upon reduced fusional vergence amplitudes, receded near point of convergence or symptomology. VAdapt and the resulting changes to convergence accommodation (CA) were measured at specific intervals over 15 min (pre-training). Separate clinical measures of the accommodative convergence cross link, horizontal fusion limits and near point of convergence were taken and a symptomology questionnaire completed. Subjects then participated in a VT program composed of 2.5h at home and 1h in-office weekly for 12-14 weeks. Clinical testing was done weekly. VAdapt and CA measures were retaken once clinical measures normalized for 2 weeks (mid-training) and then again when symptoms had cleared (post-training). VAdapt and CA responses as well as the clinical measures were taken on a control group showing normal clinical findings. Six subjects provided complete data sets. CI clinical findings reached normal levels between 4 and 7 weeks of training but symptoms, VAdapt, and CA output remained significantly different from the controls until 12-14 weeks. The hypothesis was retained. The reduced VAdapt and excessive CA found in CI were normalized through orthoptic treatment. This time course was underestimated by clinical findings but matched symptom amelioration. Copyright © 2015 Elsevier Ltd. All rights reserved.

A Local and Global Search Combined Particle Swarm Optimization Algorithm and Its Convergence Analysis

Directory of Open Access Journals (Sweden)

Weitian Lin

2014-01-01

Full Text Available Particle swarm optimization algorithm (PSOA is an advantage optimization tool. However, it has a tendency to get stuck in a near optimal solution especially for middle and large size problems and it is difficult to improve solution accuracy by fine-tuning parameters. According to the insufficiency, this paper researches the local and global search combine particle swarm algorithm (LGSCPSOA, and its convergence and obtains its convergence qualification. At the same time, it is tested with a set of 8 benchmark continuous functions and compared their optimization results with original particle swarm algorithm (OPSOA. Experimental results indicate that the LGSCPSOA improves the search performance especially on the middle and large size benchmark functions significantly.

Convergence Performance of Adaptive Algorithms of L-Filters

Directory of Open Access Journals (Sweden)

Robert Hudec

2003-01-01

Full Text Available This paper deals with convergence parameters determination of adaptive algorithms, which are used in adaptive L-filters design. Firstly the stability of adaptation process, convergence rate or adaptation time, and behaviour of convergence curve belong among basic properties of adaptive algorithms. L-filters with variety of adaptive algorithms were used to their determination. Convergence performances finding of adaptive filters is important mainly for their hardware applications, where filtration in real time or adaptation of coefficient filter with low capacity of input data are required.

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

International Nuclear Information System (INIS)

Freedhoff, Helen

2004-01-01

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

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.)

Advances and Challenges in Convergent Communication Networks

DEFF Research Database (Denmark)

Toral-Cruz, Homero; Mihovska, Albena

2017-01-01

Welcome to this special issue of Wireless Personal Communications on Advances and Challenges in Convergent Communication Networks. The main purpose of this special issue is to present new progresses and challenges in convergent networks. Communication networks play an important role in our daily...... life because they allow communicating and sharing contents between heterogeneous nodes around the globe. The emergence of multiple network architectures and emerging technologies have resulted in new applications and services over a heterogeneous network. This heterogeneous network has undergone...... significant challenges in recent years, such as the evolution to a converged network with the capability to support multiple services, while maintaining a satisfactory level of QoE/QoS, security, efficiency and trust. The special issue on Advances and Challenges in Convergent Communication Networks...

Neutron gain for converging guide tubes

International Nuclear Information System (INIS)

Mildner, D.F.R.

1982-01-01

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

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....

Convergence in energy consumption per capita among ASEAN countries

International Nuclear Information System (INIS)

Mishra, Vinod; Smyth, Russell

2014-01-01

We test for convergence in energy consumption per capita among ASEAN countries over the period 1971 to 2011 using the panel KPSS stationarity test and panel Lagrange multiplier (LM) unit root test. The results for the panel stationarity and unit root tests with structural breaks find support for energy convergence in ASEAN. - Highlights: • We test for convergence in energy consumption per capita among the ASEAN nations. • Univariate conventional unit root tests provide mixed evidence of convergence. • Panel unit root tests with structural breaks support convergence hypothesis

Convergence of a semi-discretization scheme for the Hamilton-Jacobi equation: A new approach with the adjoint method

KAUST Repository

Cagnetti, Filippo; Gomes, Diogo A.; Tran, Hung Vinh

2013-01-01

We consider a numerical scheme for the one dimensional time dependent Hamilton-Jacobi equation in the periodic setting. This scheme consists in a semi-discretization using monotone approximations of the Hamiltonian in the spacial variable. From classical viscosity solution theory, these schemes are known to converge. In this paper we present a new approach to the study of the rate of convergence of the approximations based on the nonlinear adjoint method recently introduced by L.C. Evans. We estimate the rate of convergence for convex Hamiltonians and recover the O(h) convergence rate in terms of the L∞ norm and O(h) in terms of the L1 norm, where h is the size of the spacial grid. We discuss also possible generalizations to higher dimensional problems and present several other additional estimates. The special case of quadratic Hamiltonians is considered in detail in the end of the paper. © 2013 IMACS.

Convergence of a semi-discretization scheme for the Hamilton-Jacobi equation: A new approach with the adjoint method

KAUST Repository

Cagnetti, Filippo

2013-11-01

We consider a numerical scheme for the one dimensional time dependent Hamilton-Jacobi equation in the periodic setting. This scheme consists in a semi-discretization using monotone approximations of the Hamiltonian in the spacial variable. From classical viscosity solution theory, these schemes are known to converge. In this paper we present a new approach to the study of the rate of convergence of the approximations based on the nonlinear adjoint method recently introduced by L.C. Evans. We estimate the rate of convergence for convex Hamiltonians and recover the O(h) convergence rate in terms of the L∞ norm and O(h) in terms of the L1 norm, where h is the size of the spacial grid. We discuss also possible generalizations to higher dimensional problems and present several other additional estimates. The special case of quadratic Hamiltonians is considered in detail in the end of the paper. © 2013 IMACS.

Convergence testing for MCNP5 Monte Carlo eigenvalue calculations

International Nuclear Information System (INIS)

Brown, F.; Nease, B.; Cheatham, J.

2007-01-01

Determining convergence of Monte Carlo criticality problems is complicated by the statistical noise inherent in the random, walks of the neutrons in each generation. The latest version of MCNP5 incorporates an important new tool for assessing convergence: the Shannon entropy of the fission source distribution, H src . Shannon entropy is a well-known concept from information theory and provides a single number for each iteration to help characterize convergence trends for the fission source distribution. MCNP5 computes H src for each iteration, and these values may be plotted to examine convergence trends. Convergence testing should include both k eff and H src , since the fission distribution will converge more slowly than k eff , especially when the dominance ratio is close to 1.0. (authors)

Comparative Analysis of Gene Expression for Convergent Evolution of Camera Eye Between Octopus and Human

Science.gov (United States)

Ogura, Atsushi; Ikeo, Kazuho; Gojobori, Takashi

2004-01-01

Although the camera eye of the octopus is very similar to that of humans, phylogenetic and embryological analyses have suggested that their camera eyes have been acquired independently. It has been known as a typical example of convergent evolution. To study the molecular basis of convergent evolution of camera eyes, we conducted a comparative analysis of gene expression in octopus and human camera eyes. We sequenced 16,432 ESTs of the octopus eye, leading to 1052 nonredundant genes that have matches in the protein database. Comparing these 1052 genes with 13,303 already-known ESTs of the human eye, 729 (69.3%) genes were commonly expressed between the human and octopus eyes. On the contrary, when we compared octopus eye ESTs with human connective tissue ESTs, the expression similarity was quite low. To trace the evolutionary changes that are potentially responsible for camera eye formation, we also compared octopus-eye ESTs with the completed genome sequences of other organisms. We found that 1019 out of the 1052 genes had already existed at the common ancestor of bilateria, and 875 genes were conserved between humans and octopuses. It suggests that a larger number of conserved genes and their similar gene expression may be responsible for the convergent evolution of the camera eye. PMID:15289475

METHODS OF TEXT INFORMATION CLASSIFICATION ON THE BASIS OF ARTIFICIAL NEURAL AND SEMANTIC NETWORKS

Directory of Open Access Journals (Sweden)

L. V. Serebryanaya

2016-01-01

Full Text Available The article covers the use of perseptron, Hopfild artificial neural network and semantic network for classification of text information. Network training algorithms are studied. An algorithm of inverse mistake spreading for perceptron network and convergence algorithm for Hopfild network are implemented. On the basis of the offered models and algorithms automatic text classification software is developed and its operation results are evaluated.

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

Science.gov (United States)

Simon, Sílvia; Duran, Miquel

1997-08-01

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

Global Convergence of Arbitrary-Block Gradient Methods for Generalized Polyak-{\\L} ojasiewicz Functions

KAUST Repository

Csiba, Dominik

2017-09-09

In this paper we introduce two novel generalizations of the theory for gradient descent type methods in the proximal setting. First, we introduce the proportion function, which we further use to analyze all known (and many new) block-selection rules for block coordinate descent methods under a single framework. This framework includes randomized methods with uniform, non-uniform or even adaptive sampling strategies, as well as deterministic methods with batch, greedy or cyclic selection rules. Second, the theory of strongly-convex optimization was recently generalized to a specific class of non-convex functions satisfying the so-called Polyak-{\\\\L}ojasiewicz condition. To mirror this generalization in the weakly convex case, we introduce the Weak Polyak-{\\\\L}ojasiewicz condition, using which we give global convergence guarantees for a class of non-convex functions previously not considered in theory. Additionally, we establish (necessarily somewhat weaker) convergence guarantees for an even larger class of non-convex functions satisfying a certain smoothness assumption only. By combining the two abovementioned generalizations we recover the state-of-the-art convergence guarantees for a large class of previously known methods and setups as special cases of our general framework. Moreover, our frameworks allows for the derivation of new guarantees for many new combinations of methods and setups, as well as a large class of novel non-convex objectives. The flexibility of our approach offers a lot of potential for future research, as a new block selection procedure will have a convergence guarantee for all objectives considered in our framework, while a new objective analyzed under our approach will have a whole fleet of block selection rules with convergence guarantees readily available.

Global Convergence of Arbitrary-Block Gradient Methods for Generalized Polyak-{\\L} ojasiewicz Functions

KAUST Repository

Csiba, Dominik; Richtarik, Peter

2017-01-01

In this paper we introduce two novel generalizations of the theory for gradient descent type methods in the proximal setting. First, we introduce the proportion function, which we further use to analyze all known (and many new) block-selection rules for block coordinate descent methods under a single framework. This framework includes randomized methods with uniform, non-uniform or even adaptive sampling strategies, as well as deterministic methods with batch, greedy or cyclic selection rules. Second, the theory of strongly-convex optimization was recently generalized to a specific class of non-convex functions satisfying the so-called Polyak-{\\L}ojasiewicz condition. To mirror this generalization in the weakly convex case, we introduce the Weak Polyak-{\\L}ojasiewicz condition, using which we give global convergence guarantees for a class of non-convex functions previously not considered in theory. Additionally, we establish (necessarily somewhat weaker) convergence guarantees for an even larger class of non-convex functions satisfying a certain smoothness assumption only. By combining the two abovementioned generalizations we recover the state-of-the-art convergence guarantees for a large class of previously known methods and setups as special cases of our general framework. Moreover, our frameworks allows for the derivation of new guarantees for many new combinations of methods and setups, as well as a large class of novel non-convex objectives. The flexibility of our approach offers a lot of potential for future research, as a new block selection procedure will have a convergence guarantee for all objectives considered in our framework, while a new objective analyzed under our approach will have a whole fleet of block selection rules with convergence guarantees readily available.

Digital Convergence and Content Regulation

Directory of Open Access Journals (Sweden)

Michael John Starks

2014-12-01

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

Rates of convergence of Brezier net over triangles

International Nuclear Information System (INIS)

Feng Yuyu.

1986-12-01

It is well known (Farin, 1979) that the sequence of Bezier nets f-circumflex n (x) associated with Bernstein-Bezier surface over a triangle converges to the surface uniformly as n goes to infinity. In this paper the precise rates of convergence are given. The pointwise convergence result and saturation theorem are presented. (author). 7 refs

Specialisation and Convergence in European Regions

Directory of Open Access Journals (Sweden)

Enrico Marelli

2007-09-01

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

Fractal aspects and convergence of Newton`s method

Energy Technology Data Exchange (ETDEWEB)

Drexler, M. [Oxford Univ. Computing Lab. (United Kingdom)

1996-12-31

Newton`s Method is a widely established iterative algorithm for solving non-linear systems. Its appeal lies in its great simplicity, easy generalization to multiple dimensions and a quadratic local convergence rate. Despite these features, little is known about its global behavior. In this paper, we will explain a seemingly random global convergence pattern using fractal concepts and show that the behavior of the residual is entirely explicable. We will also establish quantitative results for the convergence rates. Knowing the mechanism of fractal generation, we present a stabilization to the orthodox Newton method that remedies the fractal behavior and improves convergence.

Weak convergence of Jacobian determinants under asymmetric assumptions

Directory of Open Access Journals (Sweden)

Teresa Alberico

2012-05-01

Full Text Available Let $\\Om$ be a bounded open set in $\\R^2$ sufficiently smooth and $f_k=(u_k,v_k$ and $f=(u,v$ mappings belong to the Sobolev space $W^{1,2}(\\Om,\\R^2$. We prove that if the sequence of Jacobians $J_{f_k}$ converges to a measure $\\mu$ in sense of measures andif one allows different assumptions on the two components of $f_k$ and $f$, e.g.$$u_k \\rightharpoonup u \\;\\;\\mbox{weakly in} \\;\\; W^{1,2}(\\Om \\qquad \\, v_k \\rightharpoonup v \\;\\;\\mbox{weakly in} \\;\\; W^{1,q}(\\Om$$for some $q\\in(1,2$, then\\begin{equation}\\label{0}d\\mu=J_f\\,dz.\\end{equation}Moreover, we show that this result is optimal in the sense that conclusion fails for $q=1$.On the other hand, we prove that \\eqref{0} remains valid also if one considers the case $q=1$, but it is necessary to require that $u_k$ weakly converges to $u$ in a Zygmund-Sobolev space with a slightly higher degree of regularity than $W^{1,2}(\\Om$ and precisely$$ u_k \\rightharpoonup u \\;\\;\\mbox{weakly in} \\;\\; W^{1,L^2 \\log^\\alpha L}(\\Om$$for some $\\alpha >1$.    

Could Blobs Fuel Storage-Based Convergence between HPC and Big Data?

Energy Technology Data Exchange (ETDEWEB)

Matri, Pierre; Alforov, Yevhen; Brandon, Alvaro; Kuhn, Michael; Carns, Philip; Ludwig, Thomas

2017-09-05

The increasingly growing data sets processed on HPC platforms raise major challenges for the underlying storage layer. A promising alternative to POSIX-IO- compliant file systems are simpler blobs (binary large objects), or object storage systems. Such systems offer lower overhead and better performance at the cost of largely unused features such as file hierarchies or permissions. Similarly, blobs are increasingly considered for replacing distributed file systems for big data analytics or as a base for storage abstractions such as key-value stores or time-series databases. This growing interest in such object storage on HPC and big data platforms raises the question: Are blobs the right level of abstraction to enable storage-based convergence between HPC and Big Data? In this paper we study the impact of blob-based storage for real-world applications on HPC and cloud environments. The results show that blobbased storage convergence is possible, leading to a significant performance improvement on both platforms

A question of balance: Kinetic balance for electrons and positrons

International Nuclear Information System (INIS)

Dyall, Kenneth G.

2012-01-01

Graphical abstract: Kinetic balance for both electrons and positrons is achieved by applying the correct relation for positive and negative energy states separately and then using the electron and positron eigensolutions from the separate diagonalizations of the Hamiltonian as a dual basis. Highlights: ► Kinetic balance for electrons and positrons is achieved in a dual atomic basis. ► Dual atomic balance alleviates, but does not eliminate, energy prolapse. ► Positron affinities converge quicker with basis set size with dual atomic balance. - Abstract: The kinetic balance criterion used in current relativistic basis set codes is satisfied by the electron solutions of the Dirac equation, but not the positron solutions. A proposal for applying kinetic balance to both sets of solutions is presented. The method is applied along with “normal” kinetic balance to one-electron systems, to investigate its possible relation to prolapse, and to the positron affinity of F − , to investigate the kinetic energy deficiency for positron solutions. The new method reduces but does not eliminate prolapse for energy-optimized basis sets, and provides faster and smoother convergence with basis set size for the positron affinity.

Revisiting convergence: A research note.

Science.gov (United States)

Clark, Rob

2015-09-01

A number of recent studies show that income inequality is declining between countries. In this research note, I question the significance of this trend by examining the role of initial conditions in producing convergence. An important (but neglected) property of inequality dynamics is the tendency for extreme distributions to become more moderate. When income disparities are large, the subsequent trend is biased toward convergence. Conversely, when initial conditions approach parity, divergence becomes the more likely long-term outcome. I apply this principle to trends in GDP PC across 127 countries during the 1980-2010 period. Using counterfactual analysis, I manipulate the initial level of inequality in GDP PC while holding constant each country's observed growth rate during the sample period. I find that the growth dynamics of GDP PC produce either convergence or divergence based simply on the initial distribution of income. The point of transition occurs at a moderate level of inequality, whether using population weights (Gini=.365) or not (Gini=.377). I conclude that the recent convergence observed in GDP PC is primarily a function of large income gaps between countries and would not have materialized at more moderate levels of initial inequality. By contrast, an examination of the pre-1950 period reveals divergent growth patterns that are not sensitive to initial conditions. Copyright © 2015 Elsevier Inc. All rights reserved.

Rapidly converging bound state eigenenergies for the two dimensional quantum dipole

International Nuclear Information System (INIS)

Handy, C R; Vrinceanu, D

2013-01-01

We examine the effectiveness of a new spectral method in solving the two dimensional dipole problem (DP), as originally formulated by Dasbiswas et al (2010 Phys. Rev. B: At. Mol. Opt. Phys. 81 064516), and recently analysed by Amore and Fernandez (AF, 2012 Phys. Rev. B: At. Mol. Opt. Phys. 45 235004), through a large, non-orthogonal basis, Rayleigh–Ritz (RR) analysis. This deceptively simple problem has a long history of poorly approximated energy values, particularly for the ground state, until the recent work by AF. In contrast to their approach, we implement an orthogonal polynomial projection quantization (OPPQ) analysis (Handy and Vrinceanu 2013 J. Phys. A: Math. Theor. 46 135202), involving expanding the wavefunction in terms of a complete basis, Ψ( r-vector )=∑ n Ω n P n ( r-vector )R( r-vector ), where P n are the orthogonal polynomials relative to the weight R. For systems transformable into a moment equation, such as DP, the projection coefficients are determinable in closed form, yielding an efficient quantization procedure, particularly when the weight assumes the asymptotic form of the physical solutions. There are several theoretical reasons why the OPPQ should be more effective than the above RR approach. Indeed, comparable results are achieved with significantly fewer OPPQ variational parameters as compared to RR-variational parameters. For instance, with regards to the delicate ground state energy, 130 OPPQ variables are required to achieve E gr = −0.137 7614 (E gr = −0.137 7514 after a Shanks transform) as opposed to the 821 required within the RR formulation: E gr = −0.137 7478. Despite this, the relative slow convergence for low lying even parity states, within both the OPPQ and RR formulations, suggests that significant logarithmic contributions to the wavefunction, at the origin, have been ignored by all previous investigators. Modifying the RR variational analysis to include log-dependent basis, affirms this through an

Reduced vergence adaptation is associated with a prolonged output of convergence accommodation in convergence insufficiency.

Science.gov (United States)

Sreenivasan, Vidhyapriya; Bobier, William R

2014-07-01

Convergence insufficiency (CI) is a developmental visual anomaly defined clinically by a reduced near point of convergence, a reduced capacity to view through base-out prisms (fusional convergence); coupled with asthenopic symptoms typically blur and diplopia. Experimental studies show reduced vergence parameters and tonic adaptation. Based upon current models of accommodation and vergence, we hypothesize that the reduced vergence adaptation in CI leads to excessive amounts of convergence accommodation (CA). Eleven CI participants (mean age=17.4±2.3 years) were recruited with reduced capacity to view through increasing magnitudes of base out (BO) prisms (mean fusional convergence at 40 cm=12±0.9Δ). Testing followed our previous experimental design for (n=11) binocularly normal adults. Binocular fixation of a difference of Gaussian (DoG) target (0.2 cpd) elicited CA responses during vergence adaptation to a 12Δ BO. Vergence and CA responses were obtained at 3 min intervals over a 15 min period and time course were quantified using exponential decay functions. Results were compared to previously published data on eleven binocular normals. Eight participants completed the study. CI's showed significantly reduced magnitude of vergence adaptation (CI: 2.9Δ vs. normals: 6.6Δ; p=0.01) and CA reduction (CI=0.21 D, Normals=0.55 D; p=0.03). However, the decay time constants for adaptation and CA responses were not significantly different. CA changes were not confounded by changes in tonic accommodation (Change in TA=0.01±0.2D; p=0.8). The reduced magnitude of vergence adaptation found in CI patients resulting in higher levels of CA may potentially explain their clinical findings of reduced positive fusional vergence (PFV) and the common symptom of blur. Copyright © 2014 Elsevier B.V. All rights reserved.

Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

Energy Technology Data Exchange (ETDEWEB)

Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

2008-06-01

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

A uniform law for convergence to the local times of linear fractional stable motions

OpenAIRE

Duffy, James A.

2016-01-01

We provide a uniform law for the weak convergence of additive functionals of partial sum processes to the local times of linear fractional stable motions, in a setting sufficiently general for statistical applications. Our results are fundamental to the analysis of the global properties of nonparametric estimators of nonlinear statistical models that involve such processes as covariates.

Integrative Convergence in Neuroscience: Trajectories, Problems, and the Need for a Progressive Neurobioethics

Science.gov (United States)

Giordano, J.

The advanced integrative scientific convergence (AISC) model represents a viable approach to neuroscience. Beyond simple multi-disciplinarity, the AISC model unifies constituent scientific and technological fields to foster innovation, invention and new ways of addressing seemingly intractable questions. In this way, AISC can yield novel methods and foster new trajectories of knowledge and discovery, and yield new epistemologies. As stand-alone disciplines, each and all of the constituent fields generate practical and ethical issues, and their convergence may establish a unique set of both potential benefits and problems. To effectively attend to these contingencies requires pragmatic assessment of the actual capabilities and limits of neurofocal AISC, and an openness to what new knowledge and scientific/technological achievements may be produced, and how such outcomes can affect humanity, the human condition, society and the global environment. It is proposed that a progressive neurobioethics may be needed to establish both a meta-ethical framework upon which to structure ethical decisions, and a system and method of ethics that is inclusive, convergent and innovative, and in thus aligned with and meaningful to use of an AISC model in neuroscience.

Well-Tempered Metadynamics Converges Asymptotically

Science.gov (United States)

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

2014-06-01

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

Semi-convergence properties of Kaczmarz’s method

DEFF Research Database (Denmark)

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

2014-01-01

Kaczmarz’s method—sometimes referred to as the algebraic reconstruction technique—is an iterative method that is widely used in tomographic imaging due to its favorable semi-convergence properties. Specifically, when applied to a problem with noisy data, during the early iterations it converges......-convergence of Kaczmarz’s method as well as its projected counterpart (and their block versions). To do this we study how the data errors propagate into the iteration vectors and we derive upper bounds for this noise propagation. Our bounds are compared with numerical results obtained from tomographic imaging....

DRIVERS OF LONG-TERM CONVERGENCE. FOCUS ON ROMANIA

Directory of Open Access Journals (Sweden)

MANUELA UNGURU

2014-11-01

Full Text Available With initial low levels of income per capita, a declining population and relatively modest economic growth rates, there are little prospects of diminishing the gap between Romania and the EU countries. Nevertheless, in the long term, convergence is expected. The question then arises, “What are the drivers and their likely potential to boost economic growth and the catching-up process?”. This paper presents shortly the theoretical background of economic convergence and then focuses on the assessment of possible paths of Romania’s convergence towards the EU. Based on the existing long-term macroeconomic projections and the assessment of the possible future developments of the drivers of economic growth, we have built three scenarios of economic convergence, highlighting the possible timespan of convergence. We have employed growth accounting methods to decompose output growth rate into production factors’ contributions (capital and labour and total factor productivity.

Frequency response functions for nonlinear convergent systems

NARCIS (Netherlands)

Pavlov, A.V.; Wouw, van de N.; Nijmeijer, H.

2007-01-01

Convergent systems constitute a practically important class of nonlinear systems that extends the class of asymptotically stable linear time-invariant systems. In this note, we extend frequency response functions defined for linear systems to nonlinear convergent systems. Such nonlinear frequency

On the rate of convergence in de Finetti's representation theorem

OpenAIRE

Mijoule, Guillaume; Peccati, Giovanni; Swan, Yvik

2016-01-01

A consequence of de Finetti's representation theorem is that for every infinite sequence of exchangeable 0-1 random variables $(X_k)_{k\\geq1}$, there exists a probability measure $\\mu$ on the Borel sets of $[0,1]$ such that $\\bar X_n = n^{-1} \\sum_{i=1}^n X_i$ converges weakly to $\\mu$. For a wide class of probability measures $\\mu$ having smooth density on $(0,1)$, we give bounds of order $1/n$ with explicit constants for the Wasserstein distance between the law of $\\bar X_n$ and $\\mu$. This...

A parametric level-set approach for topology optimization of flow domains

DEFF Research Database (Denmark)

Pingen, Georg; Waidmann, Matthias; Evgrafov, Anton

2010-01-01

of the design variables in the traditional approaches is seen as a possible cause for the slow convergence. Non-smooth material distributions are suspected to trigger premature onset of instationary flows which cannot be treated by steady-state flow models. In the present work, we study whether the convergence...... and the versatility of topology optimization methods for fluidic systems can be improved by employing a parametric level-set description. In general, level-set methods allow controlling the smoothness of boundaries, yield a non-local influence of design variables, and decouple the material description from the flow...... field discretization. The parametric level-set method used in this study utilizes a material distribution approach to represent flow boundaries, resulting in a non-trivial mapping between design variables and local material properties. Using a hydrodynamic lattice Boltzmann method, we study...

Converged Registries Solution (CRS)

Data.gov (United States)

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

Energy basis of disasters and the cycles of order and disorder

International Nuclear Information System (INIS)

Alexander, J.F. Jr.

1978-01-01

A quantitative theory of cycles order and disorder was applied to the earth and evaluated to form an energy basis for the global cycles, surges, and disasters. Energy circuit language was used to diagram the world system and show a common pattern in the order--disorder processes. Storms, floods, forest fires, volcanic eruptions, earthquakes, urban fires, and wars were modeled as the catastrophic release of energy previously converged and stored. Released energy disordered and recycled material available to stimulate a new cycle of growth. Cascading of catastrophic processes of disasters was modeled with a world web. The feedback in the global energy web was provided by the control action of disaster pulses. The global model was presented in both diagrammatic and differential equation form with the energy flows and storages evaluated. Order--disorder models of the atmospheric, oceanic, biological, geological, and urban systems of earth were connected to form an energy convergence network. The global energy model was used to calculate energy quality factors (ratio of energy of one type generating energy of another type) for the earth's major energy transformations. The theory provided suggestions for land-use policy. Energy ratios that provide a quantitative basis for disaster planning can be developed for a local environment of pulsing energy. Possibilities were considered that cycles of order and disorder of the earth are synchronized by cycles of sunspots. Energy quality and pulse amplifier ratios of solar flares may be high enough to control many global cycles

Segment-Specific Adhesion as a Driver of Convergent Extension

Science.gov (United States)

Vroomans, Renske M. A.; Hogeweg, Paulien; ten Tusscher, Kirsten H. W. J.

2015-01-01

Convergent extension, the simultaneous extension and narrowing of tissues, is a crucial event in the formation of the main body axis during embryonic development. It involves processes on multiple scales: the sub-cellular, cellular and tissue level, which interact via explicit or intrinsic feedback mechanisms. Computational modelling studies play an important role in unravelling the multiscale feedbacks underlying convergent extension. Convergent extension usually operates in tissue which has been patterned or is currently being patterned into distinct domains of gene expression. How such tissue patterns are maintained during the large scale tissue movements of convergent extension has thus far not been investigated. Intriguingly, experimental data indicate that in certain cases these tissue patterns may drive convergent extension rather than requiring safeguarding against convergent extension. Here we use a 2D Cellular Potts Model (CPM) of a tissue prepatterned into segments, to show that convergent extension tends to disrupt this pre-existing segmental pattern. However, when cells preferentially adhere to cells of the same segment type, segment integrity is maintained without any reduction in tissue extension. Strikingly, we demonstrate that this segment-specific adhesion is by itself sufficient to drive convergent extension. Convergent extension is enhanced when we endow our in silico cells with persistence of motion, which in vivo would naturally follow from cytoskeletal dynamics. Finally, we extend our model to confirm the generality of our results. We demonstrate a similar effect of differential adhesion on convergent extension in tissues that can only extend in a single direction (as often occurs due to the inertia of the head region of the embryo), and in tissues prepatterned into a sequence of domains resulting in two opposing adhesive gradients, rather than alternating segments. PMID:25706823

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.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

Science.gov (United States)

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

Economic communication model set

Science.gov (United States)