WorldWideScience

Sample records for local basis-set representations

  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...

  2. 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.

  3. 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.

  4. 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...

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

    DEFF Research Database (Denmark)

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

    2013-01-01

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

  6. 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...

  7. 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)

  8. 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

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Gaigong [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Lin, Lin, E-mail: linlin@math.berkeley.edu [Department of Mathematics, University of California, Berkeley, Berkeley, CA 94720 (United States); Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Hu, Wei, E-mail: whu@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Yang, Chao, E-mail: cyang@lbl.gov [Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Pask, John E., E-mail: pask1@llnl.gov [Physics Division, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)

    2017-04-15

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

  17. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

    International Nuclear Information System (INIS)

    Lin Lin; Lu Jianfeng; Ying Lexing; Weinan, E

    2012-01-01

    Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn–Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn–Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn–Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1 meV) with a very small number (4–40) of basis functions per atom.

  18. Locally analytic vectors in representations of locally

    CERN Document Server

    Emerton, Matthew J

    2017-01-01

    The goal of this memoir is to provide the foundations for the locally analytic representation theory that is required in three of the author's other papers on this topic. In the course of writing those papers the author found it useful to adopt a particular point of view on locally analytic representation theory: namely, regarding a locally analytic representation as being the inductive limit of its subspaces of analytic vectors (of various "radii of analyticity"). The author uses the analysis of these subspaces as one of the basic tools in his study of such representations. Thus in this memoir he presents a development of locally analytic representation theory built around this point of view. The author has made a deliberate effort to keep the exposition reasonably self-contained and hopes that this will be of some benefit to the reader.

  19. Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange.

    Science.gov (United States)

    Ramírez-Solís, A; Zicovich-Wilson, C M; Hernández-Lamoneda, R; Ochoa-Calle, A J

    2017-01-25

    The question of the non-magnetic (NM) vs. antiferromagnetic (AF) nature of the ε phase of solid oxygen is a matter of great interest and continuing debate. In particular, it has been proposed that the ε phase is actually composed of two phases, a low-pressure AF ε 1 phase and a higher pressure NM ε 0 phase [Crespo et al., Proc. Natl. Acad. Sci. U. S. A., 2014, 111, 10427]. We address this problem through periodic spin-restricted and spin-polarized Kohn-Sham density functional theory calculations at pressures from 10 to 50 GPa using calibrated GGA and hybrid exchange-correlation functionals with Gaussian atomic basis sets. The two possible configurations for the antiferromagnetic (AF1 and AF2) coupling of the 0 ≤ S ≤ 1 O 2 molecules in the (O 2 ) 4 unit cell were studied. Full enthalpy-driven geometry optimizations of the (O 2 ) 4 unit cells were done to study the pressure evolution of the enthalpy difference between the non-magnetic and both antiferromagnetic structures. We also address the evolution of structural parameters and the spin-per-molecule vs. pressure. We find that the spin-less solution becomes more stable than both AF structures above 50 GPa and, crucially, the spin-less solution yields lattice parameters in much better agreement with experimental data at all pressures than the AF structures. The optimized AF2 broken-symmetry structures lead to large errors of the a and b lattice parameters when compared with experiments. The results for the NM model are in much better agreement with the experimental data than those found for both AF models and are consistent with a completely non-magnetic (O 2 ) 4 unit cell for the low-pressure regime of the ε phase.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-05-15

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

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

    International Nuclear Information System (INIS)

    Spackman, Peter R.; Karton, Amir

    2015-01-01

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

  2. Local normality properties of some infrared representations

    International Nuclear Information System (INIS)

    Doplicher, S.; Spera, M.

    1983-01-01

    We consider the positive energy representations of the algebra of quasilocal observables for the free massless Majorana field described in preceding papers. We show that by an appropriate choice of the (partially) occupied one particle modes we can find irreducible, type IIsub(infinite) or IIIsub(lambda) representations in this class which are unitarily equivalent to the vacuum representation when restricted to any forward light cone and disjoint from it when restricted to any backward light cone, or conversely. We give an elementary explicit proof of local normality of each representation in the above class. (orig.)

  3. Representations of locally symmetric spaces

    International Nuclear Information System (INIS)

    Rahman, M.S.

    1995-09-01

    Locally symmetric spaces in reference to globally and Hermitian symmetric Riemannian spaces are studied. Some relations between locally and globally symmetric spaces are exhibited. A lucid account of results on relevant spaces, motivated by fundamental problems, are formulated as theorems and propositions. (author). 10 refs

  4. SLE local martingales in logarithmic representations

    International Nuclear Information System (INIS)

    Kytölä, Kalle

    2009-01-01

    A space of local martingales of SLE-type growth processes forms a representation of Virasoro algebra, but apart from a few simplest cases, not much is known about this representation. The purpose of this paper is to exhibit examples of representations where L 0 is not diagonalizable—a phenomenon characteristic of logarithmic conformal field theory. Furthermore, we observe that the local martingales bear a close relation to the fusion product of the boundary changing fields. Our examples reproduce first of all many familiar logarithmic representations at certain rational values of the central charge. In particular we discuss the case of SLE κ=6 describing the exploration path in critical percolation and its relation to the question of operator content of the appropriate conformal field theory of zero central charge. In this case one encounters logarithms in a probabilistically transparent way, through conditioning on a crossing event. But we also observe that some quite natural SLE variants exhibit logarithmic behavior at all values of κ, thus at all central charges and not only at specific rational values

  5. Conductance calculations with a wavelet basis set

    DEFF Research Database (Denmark)

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

    2003-01-01

    We present a method based on density functional theory (DFT) for calculating the conductance of a phase-coherent system. The metallic contacts and the central region where the electron scattering occurs, are treated on the same footing taking their full atomic and electronic structure into account....... The linear-response conductance is calculated from the Green's function which is represented in terms of a system-independent basis set containing wavelets with compact support. This allows us to rigorously separate the central region from the contacts and to test for convergence in a systematic way...

  6. 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

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

    DEFF Research Database (Denmark)

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

    2017-01-01

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

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

    Science.gov (United States)

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

    2016-04-21

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

  9. 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.

  10. Locally Situated Digital Representation of Indigenous Knowledge

    DEFF Research Database (Denmark)

    Winschiers-Theophilus, Heike; Jensen, Kasper Løvborg; Rodil, Kasper

    2012-01-01

    Digital re-presentation of indigenous knowledge remains an absurdity as long as we fail to deconstruct the prevalent design paradigm and techniques continuously re-framing technology within a western epistemology. This paper discusses key challenges in attempts of co-constructing a digital......’s views are brought to light within the design interactions. A new digital reality is created at the periphery of the situated knowledge through continuous negotiations and joint meaning making....

  11. Multiple instance learning tracking method with local sparse representation

    KAUST Repository

    Xie, Chengjun; Tan, Jieqing; Chen, Peng; Zhang, Jie; Helg, Lei

    2013-01-01

    as training data for the MIL framework. First, local image patches of a target object are represented as sparse codes with an overcomplete dictionary, where the adaptive representation can be helpful in overcoming partial occlusion in object tracking. Then MIL

  12. Integrating Globality and Locality for Robust Representation Based Classification

    Directory of Open Access Journals (Sweden)

    Zheng Zhang

    2014-01-01

    Full Text Available The representation based classification method (RBCM has shown huge potential for face recognition since it first emerged. Linear regression classification (LRC method and collaborative representation classification (CRC method are two well-known RBCMs. LRC and CRC exploit training samples of each class and all the training samples to represent the testing sample, respectively, and subsequently conduct classification on the basis of the representation residual. LRC method can be viewed as a “locality representation” method because it just uses the training samples of each class to represent the testing sample and it cannot embody the effectiveness of the “globality representation.” On the contrary, it seems that CRC method cannot own the benefit of locality of the general RBCM. Thus we propose to integrate CRC and LRC to perform more robust representation based classification. The experimental results on benchmark face databases substantially demonstrate that the proposed method achieves high classification accuracy.

  13. LOCALLY REFINED SPLINES REPRESENTATION FOR GEOSPATIAL BIG DATA

    Directory of Open Access Journals (Sweden)

    T. Dokken

    2015-08-01

    Full Text Available When viewed from distance, large parts of the topography of landmasses and the bathymetry of the sea and ocean floor can be regarded as a smooth background with local features. Consequently a digital elevation model combining a compact smooth representation of the background with locally added features has the potential of providing a compact and accurate representation for topography and bathymetry. The recent introduction of Locally Refined B-Splines (LR B-splines allows the granularity of spline representations to be locally adapted to the complexity of the smooth shape approximated. This allows few degrees of freedom to be used in areas with little variation, while adding extra degrees of freedom in areas in need of more modelling flexibility. In the EU fp7 Integrating Project IQmulus we exploit LR B-splines for approximating large point clouds representing bathymetry of the smooth sea and ocean floor. A drastic reduction is demonstrated in the bulk of the data representation compared to the size of input point clouds. The representation is very well suited for exploiting the power of GPUs for visualization as the spline format is transferred to the GPU and the triangulation needed for the visualization is generated on the GPU according to the viewing parameters. The LR B-splines are interoperable with other elevation model representations such as LIDAR data, raster representations and triangulated irregular networks as these can be used as input to the LR B-spline approximation algorithms. Output to these formats can be generated from the LR B-spline applications according to the resolution criteria required. The spline models are well suited for change detection as new sensor data can efficiently be compared to the compact LR B-spline representation.

  14. Abnormal Event Detection Using Local Sparse Representation

    DEFF Research Database (Denmark)

    Ren, Huamin; Moeslund, Thomas B.

    2014-01-01

    We propose to detect abnormal events via a sparse subspace clustering algorithm. Unlike most existing approaches, which search for optimized normal bases and detect abnormality based on least square error or reconstruction error from the learned normal patterns, we propose an abnormality measurem...... is found that satisfies: the distance between its local space and the normal space is large. We evaluate our method on two public benchmark datasets: UCSD and Subway Entrance datasets. The comparison to the state-of-the-art methods validate our method's effectiveness....

  15. 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.

  16. 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.

  17. Multiple instance learning tracking method with local sparse representation

    KAUST Repository

    Xie, Chengjun

    2013-10-01

    When objects undergo large pose change, illumination variation or partial occlusion, most existed visual tracking algorithms tend to drift away from targets and even fail in tracking them. To address this issue, in this study, the authors propose an online algorithm by combining multiple instance learning (MIL) and local sparse representation for tracking an object in a video system. The key idea in our method is to model the appearance of an object by local sparse codes that can be formed as training data for the MIL framework. First, local image patches of a target object are represented as sparse codes with an overcomplete dictionary, where the adaptive representation can be helpful in overcoming partial occlusion in object tracking. Then MIL learns the sparse codes by a classifier to discriminate the target from the background. Finally, results from the trained classifier are input into a particle filter framework to sequentially estimate the target state over time in visual tracking. In addition, to decrease the visual drift because of the accumulative errors when updating the dictionary and classifier, a two-step object tracking method combining a static MIL classifier with a dynamical MIL classifier is proposed. Experiments on some publicly available benchmarks of video sequences show that our proposed tracker is more robust and effective than others. © The Institution of Engineering and Technology 2013.

  18. Novel 2D representation of vibration for local damage detection

    Directory of Open Access Journals (Sweden)

    Grzegorz Żak

    2014-07-01

    Full Text Available In this paper a new 2D representation for local damage detection is presented. It is based on a vibration time series analysis. A raw vibration signal is decomposed via short-time Fourier transform and new time series for each frequency bin are differentiated to decorrelate them. For each time series, autocorrelation function is calculated. In the next step ACF maps are constructed. For healthy bearing ACF map should not have visible horizontal lines indicating damage. The method is illustrated by analysis of real data containing signals from damaged bearing and healthy for comparison.

  19. 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

  20. Basis set approach in the constrained interpolation profile method

    International Nuclear Information System (INIS)

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

    2003-07-01

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

  1. Locality constrained joint dynamic sparse representation for local matching based face recognition.

    Science.gov (United States)

    Wang, Jianzhong; Yi, Yugen; Zhou, Wei; Shi, Yanjiao; Qi, Miao; Zhang, Ming; Zhang, Baoxue; Kong, Jun

    2014-01-01

    Recently, Sparse Representation-based Classification (SRC) has attracted a lot of attention for its applications to various tasks, especially in biometric techniques such as face recognition. However, factors such as lighting, expression, pose and disguise variations in face images will decrease the performances of SRC and most other face recognition techniques. In order to overcome these limitations, we propose a robust face recognition method named Locality Constrained Joint Dynamic Sparse Representation-based Classification (LCJDSRC) in this paper. In our method, a face image is first partitioned into several smaller sub-images. Then, these sub-images are sparsely represented using the proposed locality constrained joint dynamic sparse representation algorithm. Finally, the representation results for all sub-images are aggregated to obtain the final recognition result. Compared with other algorithms which process each sub-image of a face image independently, the proposed algorithm regards the local matching-based face recognition as a multi-task learning problem. Thus, the latent relationships among the sub-images from the same face image are taken into account. Meanwhile, the locality information of the data is also considered in our algorithm. We evaluate our algorithm by comparing it with other state-of-the-art approaches. Extensive experiments on four benchmark face databases (ORL, Extended YaleB, AR and LFW) demonstrate the effectiveness of LCJDSRC.

  2. Locality constrained joint dynamic sparse representation for local matching based face recognition.

    Directory of Open Access Journals (Sweden)

    Jianzhong Wang

    Full Text Available Recently, Sparse Representation-based Classification (SRC has attracted a lot of attention for its applications to various tasks, especially in biometric techniques such as face recognition. However, factors such as lighting, expression, pose and disguise variations in face images will decrease the performances of SRC and most other face recognition techniques. In order to overcome these limitations, we propose a robust face recognition method named Locality Constrained Joint Dynamic Sparse Representation-based Classification (LCJDSRC in this paper. In our method, a face image is first partitioned into several smaller sub-images. Then, these sub-images are sparsely represented using the proposed locality constrained joint dynamic sparse representation algorithm. Finally, the representation results for all sub-images are aggregated to obtain the final recognition result. Compared with other algorithms which process each sub-image of a face image independently, the proposed algorithm regards the local matching-based face recognition as a multi-task learning problem. Thus, the latent relationships among the sub-images from the same face image are taken into account. Meanwhile, the locality information of the data is also considered in our algorithm. We evaluate our algorithm by comparing it with other state-of-the-art approaches. Extensive experiments on four benchmark face databases (ORL, Extended YaleB, AR and LFW demonstrate the effectiveness of LCJDSRC.

  3. Example-Based Image Colorization Using Locality Consistent Sparse Representation.

    Science.gov (United States)

    Bo Li; Fuchen Zhao; Zhuo Su; Xiangguo Liang; Yu-Kun Lai; Rosin, Paul L

    2017-11-01

    Image colorization aims to produce a natural looking color image from a given gray-scale image, which remains a challenging problem. In this paper, we propose a novel example-based image colorization method exploiting a new locality consistent sparse representation. Given a single reference color image, our method automatically colorizes the target gray-scale image by sparse pursuit. For efficiency and robustness, our method operates at the superpixel level. We extract low-level intensity features, mid-level texture features, and high-level semantic features for each superpixel, which are then concatenated to form its descriptor. The collection of feature vectors for all the superpixels from the reference image composes the dictionary. We formulate colorization of target superpixels as a dictionary-based sparse reconstruction problem. Inspired by the observation that superpixels with similar spatial location and/or feature representation are likely to match spatially close regions from the reference image, we further introduce a locality promoting regularization term into the energy formulation, which substantially improves the matching consistency and subsequent colorization results. Target superpixels are colorized based on the chrominance information from the dominant reference superpixels. Finally, to further improve coherence while preserving sharpness, we develop a new edge-preserving filter for chrominance channels with the guidance from the target gray-scale image. To the best of our knowledge, this is the first work on sparse pursuit image colorization from single reference images. Experimental results demonstrate that our colorization method outperforms the state-of-the-art methods, both visually and quantitatively using a user study.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Classification and Weakly Supervised Pain Localization using Multiple Segment Representation.

    Science.gov (United States)

    Sikka, Karan; Dhall, Abhinav; Bartlett, Marian Stewart

    2014-10-01

    Automatic pain recognition from videos is a vital clinical application and, owing to its spontaneous nature, poses interesting challenges to automatic facial expression recognition (AFER) research. Previous pain vs no-pain systems have highlighted two major challenges: (1) ground truth is provided for the sequence, but the presence or absence of the target expression for a given frame is unknown, and (2) the time point and the duration of the pain expression event(s) in each video are unknown. To address these issues we propose a novel framework (referred to as MS-MIL) where each sequence is represented as a bag containing multiple segments, and multiple instance learning (MIL) is employed to handle this weakly labeled data in the form of sequence level ground-truth. These segments are generated via multiple clustering of a sequence or running a multi-scale temporal scanning window, and are represented using a state-of-the-art Bag of Words (BoW) representation. This work extends the idea of detecting facial expressions through 'concept frames' to 'concept segments' and argues through extensive experiments that algorithms such as MIL are needed to reap the benefits of such representation. The key advantages of our approach are: (1) joint detection and localization of painful frames using only sequence-level ground-truth, (2) incorporation of temporal dynamics by representing the data not as individual frames but as segments, and (3) extraction of multiple segments, which is well suited to signals with uncertain temporal location and duration in the video. Extensive experiments on UNBC-McMaster Shoulder Pain dataset highlight the effectiveness of the approach by achieving competitive results on both tasks of pain classification and localization in videos. We also empirically evaluate the contributions of different components of MS-MIL. The paper also includes the visualization of discriminative facial patches, important for pain detection, as discovered by our

  9. 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.

  10. 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

  11. 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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-05-21

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

  13. 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

  14. 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

  15. 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.

  16. 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...

  17. 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.

  18. 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

  19. 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

  20. Women’s local government representation in Auckland – does size matter?

    Directory of Open Access Journals (Sweden)

    Karen Webster

    2018-04-01

    Full Text Available The article examines women’s local government representation following amalgamation to form a super-sized city authority, Auckland, which covers a third of New Zealand’s population. Using a gender perspective, it analyses the promise implicit in amalgamation rhetoric that democratic gaps in representation, including the gender gap, would diminish. It examines the question of whether size has made a difference. Prior to local government amalgamation, women’s representation had not significantly increased over a period of seven election cycles. Women’s descriptive and substantive representation are examined at national and city levels and the gendered implications of local government reform are considered from the perspectives of female elected representatives at councillor and local board levels. Evidence shows that local government reform has yet to be the catalyst for improving women’s descriptive and substantive representation, although there are tentative signs of entry-level improvement at community board level which raise the prospect of a pipeline effect. Interviews with elected female representatives after amalgamation show that while they do not identify themselves as speaking for women, they see themselves as women speaking for their communities and doing it better than men. The results suggest the influence of gender backlash politics and also confirm the need to think about the performance of elected women as more than ‘articulated’ representation.

  1. Protein Sub-Nuclear Localization Based on Effective Fusion Representations and Dimension Reduction Algorithm LDA

    Directory of Open Access Journals (Sweden)

    Shunfang Wang

    2015-12-01

    Full Text Available An effective representation of a protein sequence plays a crucial role in protein sub-nuclear localization. The existing representations, such as dipeptide composition (DipC, pseudo-amino acid composition (PseAAC and position specific scoring matrix (PSSM, are insufficient to represent protein sequence due to their single perspectives. Thus, this paper proposes two fusion feature representations of DipPSSM and PseAAPSSM to integrate PSSM with DipC and PseAAC, respectively. When constructing each fusion representation, we introduce the balance factors to value the importance of its components. The optimal values of the balance factors are sought by genetic algorithm. Due to the high dimensionality of the proposed representations, linear discriminant analysis (LDA is used to find its important low dimensional structure, which is essential for classification and location prediction. The numerical experiments on two public datasets with KNN classifier and cross-validation tests showed that in terms of the common indexes of sensitivity, specificity, accuracy and MCC, the proposed fusing representations outperform the traditional representations in protein sub-nuclear localization, and the representation treated by LDA outperforms the untreated one.

  2. Protein Sub-Nuclear Localization Based on Effective Fusion Representations and Dimension Reduction Algorithm LDA.

    Science.gov (United States)

    Wang, Shunfang; Liu, Shuhui

    2015-12-19

    An effective representation of a protein sequence plays a crucial role in protein sub-nuclear localization. The existing representations, such as dipeptide composition (DipC), pseudo-amino acid composition (PseAAC) and position specific scoring matrix (PSSM), are insufficient to represent protein sequence due to their single perspectives. Thus, this paper proposes two fusion feature representations of DipPSSM and PseAAPSSM to integrate PSSM with DipC and PseAAC, respectively. When constructing each fusion representation, we introduce the balance factors to value the importance of its components. The optimal values of the balance factors are sought by genetic algorithm. Due to the high dimensionality of the proposed representations, linear discriminant analysis (LDA) is used to find its important low dimensional structure, which is essential for classification and location prediction. The numerical experiments on two public datasets with KNN classifier and cross-validation tests showed that in terms of the common indexes of sensitivity, specificity, accuracy and MCC, the proposed fusing representations outperform the traditional representations in protein sub-nuclear localization, and the representation treated by LDA outperforms the untreated one.

  3. 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

    insignificantly for iron(II) porphyrin coordinated with imidazole. Poor performance of a "locally dense" basis set with a large number of basis functions on the Fe center was observed in calculation of quintet-triplet gaps. Our results lead to a series of suggestions for density functional theory calculations of quintet-triplet energy gaps in ferrohemes with a single axial imidazole; these suggestions are potentially applicable for other transition-metal complexes.

  4. 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.

  5. 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

  6. Representation

    National Research Council Canada - National Science Library

    Little, Daniel

    2006-01-01

    ...). The reason this is so is due to hierarchies that we take for granted. By hierarchies I mean that there is a layer of representation of us as individuals, as military professional, as members of a military unit and as citizens of an entire nation...

  7. [Local and citizen participation and representation strategies in Healthcare Administration].

    Science.gov (United States)

    Sancho Serena, Francesc; Grané Alsina, Montserrat; Olivet, Miquel

    2015-11-01

    The public as a whole are the rightful owners and beneficiaries of the public healthcare system in our country. As such, they collaborate in its maintenance and upkeep through payment of taxes. The government is accountable to the public as to how the ever-scarce resources are allocated. When it comes to the area of healthcare, this represents an added factor of complexity and specificity which makes the issue a particularly sensitive one. In the field of healthcare, both the General Health Law and the Law of Catalan Healthcare Code define the actors responsible for the public representation of its citizens. Nevertheless, their inclusion does not necessarily guarantee the perception of participation by its citizens or that of a greater democratic quality. The model must be understood as the intermediary link between a legally regulated framework and the actual debate, which in a globalized world with such an immense volume of information available to citizens and with the current online social networking sites, occurs at the heart of society in general, even though government has no such incorporation channel. The system will need to be developed as new technologies enable this, towards a more direct and more global models for participation. Participation is a flexible concept which, as far as possible, needs to adapt to the different problems as well as the different regions. Legislative regulation must therefore provide the mechanisms and stable frameworks for participation. In turn however, it must also establish dynamic systems capable of adapting to and incorporating the varying demands and methods of participation coming from the public in response to disparate processes. Copyright © 2015 Elsevier España, S.L.U. All rights reserved.

  8. A knowledge representation of local pandemic influenza planning models.

    Science.gov (United States)

    Islam, Runa; Brandeau, Margaret L; Das, Amar K

    2007-10-11

    Planning for pandemic flu outbreak at the small-government level can be aided through the use of mathematical policy models. Formulating and analyzing policy models, however, can be a time- and expertise-expensive process. We believe that a knowledge-based system for facilitating the instantiation of locale- and problem-specific policy models can reduce some of these costs. In this work, we present the ontology we have developed for pandemic influenza policy models.

  9. 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.

  10. 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.

  11. 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...

  12. Representation

    Science.gov (United States)

    2006-09-01

    two weeks to arrive. Source: http://beergame.mit.edu/ Permission Granted – MIT Supply Chain Forum 2005 Professor Sterman –Sloan School of...Management - MITSource: http://web.mit.edu/jsterman/www/ SDG /beergame.html Rules of Engagement The MIT Beer Game Simulation 04-04 Slide Number 10 Professor...Sterman –Sloan School of Management - MITSource: http://web.mit.edu/jsterman/www/ SDG /beergame.html What is the Significance of Representation

  13. 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.

  14. 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.

  15. Efficient G0W0 using localized basis sets: a benchmark for molecules

    Science.gov (United States)

    Koval, Petr; Per Ljungberg, Mathias; Sanchez-Portal, Daniel

    Electronic structure calculations within Hedin's GW approximation are becoming increasingly accessible to the community. In particular, as it has been shown earlier and we confirm by calculations using our MBPT_LCAO package, the computational cost of the so-called G0W0 can be made comparable to the cost of a regular Hartree-Fock calculation. In this work, we study the performance of our new implementation of G0W0 to reproduce the ionization potentials of all 117 closed-shell molecules belonging to the G2/97 test set, using a pseudo-potential starting point provided by the popular density-functional package SIESTA. Moreover, the ionization potentials and electron affinities of a set of 24 acceptor molecules are compared to experiment and to reference all-electron calculations. PK: Guipuzcoa Fellow; PK,ML,DSP: Deutsche Forschungsgemeinschaft (SFB1083); PK,DSP: MINECO MAT2013-46593-C6-2-P.

  16. Calculation of non-adiabatic coupling vectors in a local-orbital basis set

    Czech Academy of Sciences Publication Activity Database

    Abad, E.; Lewis, J.P.; Zobač, Vladimír; Hapala, Prokop; Jelínek, Pavel; Ortega, J.

    2013-01-01

    Roč. 138, č. 15 (2013), "154106-1"-"154106-8" ISSN 0021-9606 R&D Projects: GA ČR GAP204/10/0952; GA MŠk ME09048 Institutional support: RVO:68378271 Keywords : non adiabatic couplings * molecular dynamics * DFT Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.122, year: 2013

  17. Representations of the Poincare group, position operator and the bi-local model

    International Nuclear Information System (INIS)

    Sohkawa, Tohru

    1978-01-01

    We propose two types of representations of the Poincare group which give general frameworks for introduction of internal degrees of freedom of a particle. The bi-local model recently proposed by Takabayasi is constructed through our frameworks. In this study, new covariant and non-covariant position operators are introduced and discussed. (author)

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

    International Nuclear Information System (INIS)

    Souza, Fabio A. L. de; Jorge, Francisco E.

    2013-01-01

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

  19. Quality of Gaussian basis sets: direct optimization of orbital exponents by the method of conjugate gradients

    International Nuclear Information System (INIS)

    Kari, R.E.; Mezey, P.G.; Csizmadia, I.G.

    1975-01-01

    Expressions are given for calculating the energy gradient vector in the exponent space of Gaussian basis sets and a technique to optimize orbital exponents using the method of conjugate gradients is described. The method is tested on the (9/sups/5/supp/) Gaussian basis space and optimum exponents are determined for the carbon atom. The analysis of the results shows that the calculated one-electron properties converge more slowly to their optimum values than the total energy converges to its optimum value. In addition, basis sets approximating the optimum total energy very well can still be markedly improved for the prediction of one-electron properties. For smaller basis sets, this improvement does not warrant the necessary expense

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-07-15

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

  1. 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.

  2. Perceptual representation and effectiveness of local figure?ground cues in natural contours

    OpenAIRE

    Sakai, Ko; Matsuoka, Shouhei; Kurematsu, Ken; Hatori, Yasuhiro

    2015-01-01

    A contour shape strongly influences the perceptual segregation of a figure from the ground. We investigated the contribution of local contour shape to figure–ground segregation. Although previous studies have reported local contour features that evoke figure–ground perception, they were often image features and not necessarily perceptual features. First, we examined whether contour features, specifically, convexity, closure, and symmetry, underlie the perceptual representation of natural cont...

  3. 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.

  4. 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.

  5. 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

  6. 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

  7. 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

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

    DEFF Research Database (Denmark)

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

    1999-01-01

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

  9. 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

  10. 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

  11. 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.

  12. 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

  13. Hierarchical representation of shapes in visual cortex - from localized features to figural shape segregation

    Directory of Open Access Journals (Sweden)

    Stephan eTschechne

    2014-08-01

    Full Text Available Visual structures in the environment are effortlessly segmented into image regions and those combined to a representation of surfaces and prototypical objects. Such a perceptual organization is performed by complex neural mechanisms in the visual cortex of primates. Multiple mutually connected areas in the ventral cortical pathway receive visual input and extract local form features that are subsequently grouped into increasingly complex, more meaningful image elements. At this stage, highly articulated changes in shape boundary as well as very subtle curvature changes contribute to the perception of an object.We propose a recurrent computational network architecture that utilizes a hierarchical distributed representation of shape features to encode boundary features over different scales of resolution. Our model makes use of neural mechanisms that model the processing capabilities of early and intermediate stages in visual cortex, namely areas V1-V4 and IT. We suggest that multiple specialized component representations interact by feedforward hierarchical processing that is combined with feedback from representations generated at higher stages. In so doing, global configurational as well as local information is available to distinguish changes in the object's contour. Once the outline of a shape has been established, contextual contour configurations are used to assign border ownership directions and thus achieve segregation of figure and ground. This combines separate findings about the generation of cortical shape representation using hierarchical representations with figure-ground segregation mechanisms.Our model is probed with a selection of artificial and real world images to illustrate processing results at different processing stages. We especially highlight how modulatory feedback connections contribute to the processing of visual input at various stages in the processing hierarchy.

  14. The Existence of Local Wisdom Value Through Minangkabau Dance Creation Representation in Present Time

    Directory of Open Access Journals (Sweden)

    Indrayuda Indrayuda

    2017-01-01

    Full Text Available This paper is aiming at revealing the existence of local wisdom values in Minangkabau through the representation of Minangkabau dance creation at present time in West Sumatera. The existence of the dance itself gives impact to the continuation of the existence of local value in West Sumatera. The research method was qualitative which was used to analyze local wisdom values in the present time Minangkabu dance creation representation through the touch of reconstruction and acculturation as the local wisdom continuation. Besides, this study employs multidisciplinary study as the approach of the study by implementing the sociology anthropology of dance and the sociology and anthropology of culture. Object of the research was Minangkabau dance creation in present time, while the data was collected through interview and direct observation, as well as documentation. The data was analyzed by following the technique delivered by Miles and Huberman. Research results showed that Minangkabau dance creation was a reconstruction result of the older traditional dance, and through acculturation which contains local wisdom values. The existence of Mianngkabau dance creation can affect the continuation of local wisdom values in Minangkabau society in West Sumatera. The existence of dance creation has maintained the Minangkabau local wisdom values in present time.

  15. Remote sensing image segmentation using local sparse structure constrained latent low rank representation

    Science.gov (United States)

    Tian, Shu; Zhang, Ye; Yan, Yimin; Su, Nan; Zhang, Junping

    2016-09-01

    Latent low-rank representation (LatLRR) has been attached considerable attention in the field of remote sensing image segmentation, due to its effectiveness in exploring the multiple subspace structures of data. However, the increasingly heterogeneous texture information in the high spatial resolution remote sensing images, leads to more severe interference of pixels in local neighborhood, and the LatLRR fails to capture the local complex structure information. Therefore, we present a local sparse structure constrainted latent low-rank representation (LSSLatLRR) segmentation method, which explicitly imposes the local sparse structure constraint on LatLRR to capture the intrinsic local structure in manifold structure feature subspaces. The whole segmentation framework can be viewed as two stages in cascade. In the first stage, we use the local histogram transform to extract the texture local histogram features (LHOG) at each pixel, which can efficiently capture the complex and micro-texture pattern. In the second stage, a local sparse structure (LSS) formulation is established on LHOG, which aims to preserve the local intrinsic structure and enhance the relationship between pixels having similar local characteristics. Meanwhile, by integrating the LSS and the LatLRR, we can efficiently capture the local sparse and low-rank structure in the mixture of feature subspace, and we adopt the subspace segmentation method to improve the segmentation accuracy. Experimental results on the remote sensing images with different spatial resolution show that, compared with three state-of-the-art image segmentation methods, the proposed method achieves more accurate segmentation results.

  16. 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

  17. Local Elections and Parliamentary Political Representation. Trampoline for Men and Obstacle for Women?

    Directory of Open Access Journals (Sweden)

    Oana Băluță

    2018-03-01

    Full Text Available Local elections might be perceived as gender neutral when it comes to women’s descriptive representation in the Parliament. However, according to quantitative and qualitative data from the 2016 elections, I argue that local elections play a role in the larger economy of gender and legislative elections. Together with other factors, local elections shape a more favorable context for men than for women. Local elections are important for nominating candidates and ranking them. Local elections are a filter for the legislative electoral lists, represent a pipeline for legislative recruitment and they also boost control over the party list. From a gender perspective neither of the three is favorable to women.

  18. SAR Target Recognition via Local Sparse Representation of Multi-Manifold Regularized Low-Rank Approximation

    Directory of Open Access Journals (Sweden)

    Meiting Yu

    2018-02-01

    Full Text Available The extraction of a valuable set of features and the design of a discriminative classifier are crucial for target recognition in SAR image. Although various features and classifiers have been proposed over the years, target recognition under extended operating conditions (EOCs is still a challenging problem, e.g., target with configuration variation, different capture orientations, and articulation. To address these problems, this paper presents a new strategy for target recognition. We first propose a low-dimensional representation model via incorporating multi-manifold regularization term into the low-rank matrix factorization framework. Two rules, pairwise similarity and local linearity, are employed for constructing multiple manifold regularization. By alternately optimizing the matrix factorization and manifold selection, the feature representation model can not only acquire the optimal low-rank approximation of original samples, but also capture the intrinsic manifold structure information. Then, to take full advantage of the local structure property of features and further improve the discriminative ability, local sparse representation is proposed for classification. Finally, extensive experiments on moving and stationary target acquisition and recognition (MSTAR database demonstrate the effectiveness of the proposed strategy, including target recognition under EOCs, as well as the capability of small training size.

  19. OCT despeckling via weighted nuclear norm constrained non-local low-rank representation

    Science.gov (United States)

    Tang, Chang; Zheng, Xiao; Cao, Lijuan

    2017-10-01

    As a non-invasive imaging modality, optical coherence tomography (OCT) plays an important role in medical sciences. However, OCT images are always corrupted by speckle noise, which can mask image features and pose significant challenges for medical analysis. In this work, we propose an OCT despeckling method by using non-local, low-rank representation with weighted nuclear norm constraint. Unlike previous non-local low-rank representation based OCT despeckling methods, we first generate a guidance image to improve the non-local group patches selection quality, then a low-rank optimization model with a weighted nuclear norm constraint is formulated to process the selected group patches. The corrupted probability of each pixel is also integrated into the model as a weight to regularize the representation error term. Note that each single patch might belong to several groups, hence different estimates of each patch are aggregated to obtain its final despeckled result. Both qualitative and quantitative experimental results on real OCT images show the superior performance of the proposed method compared with other state-of-the-art speckle removal techniques.

  20. Hierarchical representation of shapes in visual cortex-from localized features to figural shape segregation.

    Science.gov (United States)

    Tschechne, Stephan; Neumann, Heiko

    2014-01-01

    Visual structures in the environment are segmented into image regions and those combined to a representation of surfaces and prototypical objects. Such a perceptual organization is performed by complex neural mechanisms in the visual cortex of primates. Multiple mutually connected areas in the ventral cortical pathway receive visual input and extract local form features that are subsequently grouped into increasingly complex, more meaningful image elements. Such a distributed network of processing must be capable to make accessible highly articulated changes in shape boundary as well as very subtle curvature changes that contribute to the perception of an object. We propose a recurrent computational network architecture that utilizes hierarchical distributed representations of shape features to encode surface and object boundary over different scales of resolution. Our model makes use of neural mechanisms that model the processing capabilities of early and intermediate stages in visual cortex, namely areas V1-V4 and IT. We suggest that multiple specialized component representations interact by feedforward hierarchical processing that is combined with feedback signals driven by representations generated at higher stages. Based on this, global configurational as well as local information is made available to distinguish changes in the object's contour. Once the outline of a shape has been established, contextual contour configurations are used to assign border ownership directions and thus achieve segregation of figure and ground. The model, thus, proposes how separate mechanisms contribute to distributed hierarchical cortical shape representation and combine with processes of figure-ground segregation. Our model is probed with a selection of stimuli to illustrate processing results at different processing stages. We especially highlight how modulatory feedback connections contribute to the processing of visual input at various stages in the processing hierarchy.

  1. 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.)

  2. 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

  3. 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.

  4. Current-voltage curves for molecular junctions computed using all-electron basis sets

    International Nuclear Information System (INIS)

    Bauschlicher, Charles W.; Lawson, John W.

    2006-01-01

    We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration scheme is used that keeps the all-electron calculations cost competitive with respect to the ECP calculations. By neglecting the coupling of states to the contacts below a fixed energy cutoff, the density matrix for the core electrons can be evaluated analytically. The full density matrix is formed by adding this core contribution to the valence part that is evaluated numerically. Expanding the definition of the core in the all-electron calculations significantly reduces the computational effort and, up to biases of about 2 V, the results are very similar to those obtained using more rigorous approaches. The convergence of the I-V curves and transmission coefficients with respect to basis set is discussed. The addition of diffuse functions is critical in approaching basis set completeness

  5. 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.

  6. A novel representation for apoptosis protein subcellular localization prediction using support vector machine.

    Science.gov (United States)

    Zhang, Li; Liao, Bo; Li, Dachao; Zhu, Wen

    2009-07-21

    Apoptosis, or programmed cell death, plays an important role in development of an organism. Obtaining information on subcellular location of apoptosis proteins is very helpful to understand the apoptosis mechanism. In this paper, based on the concept that the position distribution information of amino acids is closely related with the structure and function of proteins, we introduce the concept of distance frequency [Matsuda, S., Vert, J.P., Ueda, N., Toh, H., Akutsu, T., 2005. A novel representation of protein sequences for prediction of subcellular location using support vector machines. Protein Sci. 14, 2804-2813] and propose a novel way to calculate distance frequencies. In order to calculate the local features, each protein sequence is separated into p parts with the same length in our paper. Then we use the novel representation of protein sequences and adopt support vector machine to predict subcellular location. The overall prediction accuracy is significantly improved by jackknife test.

  7. Joint and collaborative representation with local Volterra kernels convolution feature for face recognition

    Science.gov (United States)

    Feng, Guang; Li, Hengjian; Dong, Jiwen; Chen, Xi; Yang, Huiru

    2018-04-01

    In this paper, we proposed a joint and collaborative representation with Volterra kernel convolution feature (JCRVK) for face recognition. Firstly, the candidate face images are divided into sub-blocks in the equal size. The blocks are extracted feature using the two-dimensional Voltera kernels discriminant analysis, which can better capture the discrimination information from the different faces. Next, the proposed joint and collaborative representation is employed to optimize and classify the local Volterra kernels features (JCR-VK) individually. JCR-VK is very efficiently for its implementation only depending on matrix multiplication. Finally, recognition is completed by using the majority voting principle. Extensive experiments on the Extended Yale B and AR face databases are conducted, and the results show that the proposed approach can outperform other recently presented similar dictionary algorithms on recognition accuracy.

  8. Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

    International Nuclear Information System (INIS)

    Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn

    2015-01-01

    We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems

  9. 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}.

  10. 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

  11. Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

    Science.gov (United States)

    Morgan, W James; Matthews, Devin A; Ringholm, Magnus; Agarwal, Jay; Gong, Justin Z; Ruud, Kenneth; Allen, Wesley D; Stanton, John F; Schaefer, Henry F

    2018-03-13

    Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative quadruple excitations, CCSDTQ and CCSDT(Q), are used as elements of molecular gradients and, in the case of CCSDT(Q), expansion coefficients of an anharmonic force field. These gradients are used to determine the CCSDTQ/CBS and CCSDT(Q)/CBS equilibrium structure of the S 0 ground state of H 2 CO where excellent agreement is observed with previous work and experimentally derived results. A fourth-order expansion about this CCSDT(Q)/CBS reference geometry using the same level of theory produces an exceptional level of agreement to spectroscopically observed vibrational band origins with a MAE of 0.57 cm -1 . Second-order vibrational perturbation theory (VPT2) and variational discrete variable representation (DVR) results are contrasted and discussed. Vibration-rotation, anharmonicity, and centrifugal distortion constants from the VPT2 analysis are reported and compared to previous work. Additionally, an initial application of a sum-over-states fourth-order vibrational perturbation theory (VPT4) formalism is employed herein, utilizing quintic and sextic derivatives obtained with a recursive algorithmic approach for response theory.

  12. An integration of minimum local feature representation methods to recognize large variation of foods

    Science.gov (United States)

    Razali, Mohd Norhisham bin; Manshor, Noridayu; Halin, Alfian Abdul; Mustapha, Norwati; Yaakob, Razali

    2017-10-01

    Local invariant features have shown to be successful in describing object appearances for image classification tasks. Such features are robust towards occlusion and clutter and are also invariant against scale and orientation changes. This makes them suitable for classification tasks with little inter-class similarity and large intra-class difference. In this paper, we propose an integrated representation of the Speeded-Up Robust Feature (SURF) and Scale Invariant Feature Transform (SIFT) descriptors, using late fusion strategy. The proposed representation is used for food recognition from a dataset of food images with complex appearance variations. The Bag of Features (BOF) approach is employed to enhance the discriminative ability of the local features. Firstly, the individual local features are extracted to construct two kinds of visual vocabularies, representing SURF and SIFT. The visual vocabularies are then concatenated and fed into a Linear Support Vector Machine (SVM) to classify the respective food categories. Experimental results demonstrate impressive overall recognition at 82.38% classification accuracy based on the challenging UEC-Food100 dataset.

  13. Local district constituencies and representation inequality. Baja California’s situation, 1992-2004

    Directory of Open Access Journals (Sweden)

    Leopoldo Martínez Herrera

    2008-01-01

    Full Text Available Regardless of the reformist advancements of the election system, there are still unresolved issues. In the case of Mexico and in the midst of a debate on our transition process we place the issue of district overrepresentation, wich by generating multiple effects configures a point of deep discussion thus concerning the system of representation, the integration of the house of representatives, the parties system and above all it puts a debate on the following premise: "a vote per citizen", that is, the principle of equalness in democracy, which translated to the field of elections means, as Bovero stated, assigning an equal-valve decition quota to each citizen. In the case of Baja California, our purpose is to demonstrate that the issues related to the deficient district representation, the integration of the parties within the house of representatives, and as a consequence the athrophy of the parties system continue to be an actual problem on this transition process that haven't been able to trascend the margins of regional and local dynamics of politics and power. This study includes an analysis of territorial-demography of legislative representation of Baja California, taking as a reference all research undertaken on similar phenomena by Diego Reynoso, FLACSO researcher.

  14. 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%.

  15. Spatial Representations in Local Field Potential Activity of Primate Anterior Intraparietal Cortex (AIP.

    Directory of Open Access Journals (Sweden)

    Sebastian J Lehmann

    Full Text Available The execution of reach-to-grasp movements in order to interact with our environment is an important subset of the human movement repertoire. To coordinate such goal-directed movements, information about the relative spatial position of target and effector (in this case the hand has to be continuously integrated and processed. Recently, we reported the existence of spatial representations in spiking-activity of the cortical fronto-parietal grasp network (Lehmann & Scherberger 2013, and in particular in the anterior intraparietal cortex (AIP. To further investigate the nature of these spatial representations, we explored in two rhesus monkeys (Macaca mulatta how different frequency bands of the local field potential (LFP in AIP are modulated by grip type, target position, and gaze position, during the planning and execution of reach-to-grasp movements. We systematically varied grasp type, spatial target, and gaze position and found that both spatial and grasp information were encoded in a variety of frequency bands (1-13Hz, 13-30Hz, 30-60Hz, and 60-100Hz, respectively. Whereas the representation of grasp type strongly increased towards and during movement execution, spatial information was represented throughout the task. Both spatial and grasp type representations could be readily decoded from all frequency bands. The fact that grasp type and spatial (reach information was found not only in spiking activity, but also in various LFP frequency bands of AIP, might significantly contribute to the development of LFP-based neural interfaces for the control of upper limb prostheses.

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

    Science.gov (United States)

    Mitin, Alexander V

    2013-09-05

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

  17. 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

  18. Locality-preserving sparse representation-based classification in hyperspectral imagery

    Science.gov (United States)

    Gao, Lianru; Yu, Haoyang; Zhang, Bing; Li, Qingting

    2016-10-01

    This paper proposes to combine locality-preserving projections (LPP) and sparse representation (SR) for hyperspectral image classification. The LPP is first used to reduce the dimensionality of all the training and testing data by finding the optimal linear approximations to the eigenfunctions of the Laplace Beltrami operator on the manifold, where the high-dimensional data lies. Then, SR codes the projected testing pixels as sparse linear combinations of all the training samples to classify the testing pixels by evaluating which class leads to the minimum approximation error. The integration of LPP and SR represents an innovative contribution to the literature. The proposed approach, called locality-preserving SR-based classification, addresses the imbalance between high dimensionality of hyperspectral data and the limited number of training samples. Experimental results on three real hyperspectral data sets demonstrate that the proposed approach outperforms the original counterpart, i.e., SR-based classification.

  19. 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...

  20. Facial expression recognition based on weber local descriptor and sparse representation

    Science.gov (United States)

    Ouyang, Yan

    2018-03-01

    Automatic facial expression recognition has been one of the research hotspots in the area of computer vision for nearly ten years. During the decade, many state-of-the-art methods have been proposed which perform very high accurate rate based on the face images without any interference. Nowadays, many researchers begin to challenge the task of classifying the facial expression images with corruptions and occlusions and the Sparse Representation based Classification framework has been wildly used because it can robust to the corruptions and occlusions. Therefore, this paper proposed a novel facial expression recognition method based on Weber local descriptor (WLD) and Sparse representation. The method includes three parts: firstly the face images are divided into many local patches, and then the WLD histograms of each patch are extracted, finally all the WLD histograms features are composed into a vector and combined with SRC to classify the facial expressions. The experiment results on the Cohn-Kanade database show that the proposed method is robust to occlusions and corruptions.

  1. 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

  2. Perceptual representation and effectiveness of local figure-ground cues in natural contours.

    Science.gov (United States)

    Sakai, Ko; Matsuoka, Shouhei; Kurematsu, Ken; Hatori, Yasuhiro

    2015-01-01

    A contour shape strongly influences the perceptual segregation of a figure from the ground. We investigated the contribution of local contour shape to figure-ground segregation. Although previous studies have reported local contour features that evoke figure-ground perception, they were often image features and not necessarily perceptual features. First, we examined whether contour features, specifically, convexity, closure, and symmetry, underlie the perceptual representation of natural contour shapes. We performed similarity tests between local contours, and examined the contribution of the contour features to the perceptual similarities between the contours. The local contours were sampled from natural contours so that their distribution was uniform in the space composed of the three contour features. This sampling ensured the equal appearance frequency of the factors and a wide variety of contour shapes including those comprised of contradictory factors that induce figure in the opposite directions. This sampling from natural contours is advantageous in order to randomly pickup a variety of contours that satisfy a wide range of cue combinations. Multidimensional scaling analyses showed that the combinations of convexity, closure, and symmetry contribute to perceptual similarity, thus they are perceptual quantities. Second, we examined whether the three features contribute to local figure-ground perception. We performed psychophysical experiments to judge the direction of the figure along the local contours, and examined the contribution of the features to the figure-ground judgment. Multiple linear regression analyses showed that closure was a significant factor, but that convexity and symmetry were not. These results indicate that closure is dominant in the local figure-ground perception with natural contours when the other cues coexist with equal probability including contradictory cases.

  3. Perceptual representation and effectiveness of local figure–ground cues in natural contours

    Science.gov (United States)

    Sakai, Ko; Matsuoka, Shouhei; Kurematsu, Ken; Hatori, Yasuhiro

    2015-01-01

    A contour shape strongly influences the perceptual segregation of a figure from the ground. We investigated the contribution of local contour shape to figure–ground segregation. Although previous studies have reported local contour features that evoke figure–ground perception, they were often image features and not necessarily perceptual features. First, we examined whether contour features, specifically, convexity, closure, and symmetry, underlie the perceptual representation of natural contour shapes. We performed similarity tests between local contours, and examined the contribution of the contour features to the perceptual similarities between the contours. The local contours were sampled from natural contours so that their distribution was uniform in the space composed of the three contour features. This sampling ensured the equal appearance frequency of the factors and a wide variety of contour shapes including those comprised of contradictory factors that induce figure in the opposite directions. This sampling from natural contours is advantageous in order to randomly pickup a variety of contours that satisfy a wide range of cue combinations. Multidimensional scaling analyses showed that the combinations of convexity, closure, and symmetry contribute to perceptual similarity, thus they are perceptual quantities. Second, we examined whether the three features contribute to local figure–ground perception. We performed psychophysical experiments to judge the direction of the figure along the local contours, and examined the contribution of the features to the figure–ground judgment. Multiple linear regression analyses showed that closure was a significant factor, but that convexity and symmetry were not. These results indicate that closure is dominant in the local figure–ground perception with natural contours when the other cues coexist with equal probability including contradictory cases. PMID:26579057

  4. Perceptual Representation and Effectiveness of Local Figure-Ground Cues in Natural Contours

    Directory of Open Access Journals (Sweden)

    Ko eSakai

    2015-11-01

    Full Text Available A contour shape strongly influences the perceptual segregation of a figure from the ground. We investigated the contribution of local contour shape to figure-ground segregation. Although previous studies have reported local contour features that evoke figure-ground perception, they were often image features and not necessarily perceptual features. First, we examined whether contour features, specifically, convexity, closure, and symmetry, underlie the perceptual representation of natural contour shapes. We performed similarity tests between local contours, and examined the contribution of the contour features to the perceptual similarities between the contours. The local contours were sampled from natural contours so that their distribution was uniform in the space composed of the three contour features. This sampling ensured the equal appearance frequency of the factors and a wide variety of contour shapes including those comprised of contradictory factors that induce figure in the opposite directions. This sampling from natural contours is advantageous in order to randomly pickup a variety of contours that satisfy a wide range of cue combinations. Multidimensional scaling analyses showed that the combinations of convexity, closure, and symmetry contribute to perceptual similarity, thus they are perceptual quantities. Second, we examined whether the three features contribute to local figure-ground perception. We performed psychophysical experiments to judge the direction of the figure along the local contours, and examined the contribution of the features to the figure-ground judgment. Multiple linear regression analyses showed that closure was a significant factor, but that convexity and symmetry were not. These results indicate that closure is dominant in the local figure-ground perception with natural contours when the other cues coexist with equal probability including contradictory cases.

  5. 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.

  6. 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.

  7. Fine-grained, local maps and coarse, global representations support human spatial working memory.

    Directory of Open Access Journals (Sweden)

    Mohammad Zia Ul Haq Katshu

    Full Text Available While sensory processes are tuned to particular features, such as an object's specific location, color or orientation, visual working memory (vWM is assumed to store information using representations, which generalize over a feature dimension. Additionally, current vWM models presume that different features or objects are stored independently. On the other hand, configurational effects, when observed, are supposed to mainly reflect encoding strategies. We show that the location of the target, relative to the display center and boundaries, and overall memory load influenced recall precision, indicating that, like sensory processes, capacity limited vWM resources are spatially tuned. When recalling one of three memory items the target distance from the display center was overestimated, similar to the error when only one item was memorized, but its distance from the memory items' average position was underestimated, showing that not only individual memory items' position, but also the global configuration of the memory array may be stored. Finally, presenting the non-target items at recall, consequently providing landmarks and configurational information, improved precision and accuracy of target recall. Similarly, when the non-target items were translated at recall, relative to their position in the initial display, a parallel displacement of the recalled target was observed. These findings suggest that fine-grained spatial information in vWM is represented in local maps whose resolution varies with distance from landmarks, such as the display center, while coarse representations are used to store the memory array configuration. Both these representations are updated at the time of recall.

  8. Fine-Grained, Local Maps and Coarse, Global Representations Support Human Spatial Working Memory

    Science.gov (United States)

    Katshu, Mohammad Zia Ul Haq; d'Avossa, Giovanni

    2014-01-01

    While sensory processes are tuned to particular features, such as an object's specific location, color or orientation, visual working memory (vWM) is assumed to store information using representations, which generalize over a feature dimension. Additionally, current vWM models presume that different features or objects are stored independently. On the other hand, configurational effects, when observed, are supposed to mainly reflect encoding strategies. We show that the location of the target, relative to the display center and boundaries, and overall memory load influenced recall precision, indicating that, like sensory processes, capacity limited vWM resources are spatially tuned. When recalling one of three memory items the target distance from the display center was overestimated, similar to the error when only one item was memorized, but its distance from the memory items' average position was underestimated, showing that not only individual memory items' position, but also the global configuration of the memory array may be stored. Finally, presenting the non-target items at recall, consequently providing landmarks and configurational information, improved precision and accuracy of target recall. Similarly, when the non-target items were translated at recall, relative to their position in the initial display, a parallel displacement of the recalled target was observed. These findings suggest that fine-grained spatial information in vWM is represented in local maps whose resolution varies with distance from landmarks, such as the display center, while coarse representations are used to store the memory array configuration. Both these representations are updated at the time of recall. PMID:25259601

  9. "Negotiated spaces" for representation in Mumbai: ward committees, advanced locality management and the politics of middle- class activism

    NARCIS (Netherlands)

    Baud, I.; Nainan, N.

    2008-01-01

    In Mumbai, new forms of cooperation between local government and citizens seek to improve local representation and the quality of services. This paper examines which residents are represented or excluded in these arrangements, the mandates and processes by which the arrangements are negotiated and

  10. 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

  11. Superpose3D: a local structural comparison program that allows for user-defined structure representations.

    Directory of Open Access Journals (Sweden)

    Pier Federico Gherardini

    Full Text Available Local structural comparison methods can be used to find structural similarities involving functional protein patches such as enzyme active sites and ligand binding sites. The outcome of such analyses is critically dependent on the representation used to describe the structure. Indeed different categories of functional sites may require the comparison program to focus on different characteristics of the protein residues. We have therefore developed superpose3D, a novel structural comparison software that lets users specify, with a powerful and flexible syntax, the structure description most suited to the requirements of their analysis. Input proteins are processed according to the user's directives and the program identifies sets of residues (or groups of atoms that have a similar 3D position in the two structures. The advantages of using such a general purpose program are demonstrated with several examples. These test cases show that no single representation is appropriate for every analysis, hence the usefulness of having a flexible program that can be tailored to different needs. Moreover we also discuss how to interpret the results of a database screening where a known structural motif is searched against a large ensemble of structures. The software is written in C++ and is released under the open source GPL license. Superpose3D does not require any external library, runs on Linux, Mac OSX, Windows and is available at http://cbm.bio.uniroma2.it/superpose3D.

  12. Local integrand representations of all two-loop amplitudes in planar SYM

    International Nuclear Information System (INIS)

    Bourjaily, Jacob L.; Trnka, Jaroslav

    2015-01-01

    We use generalized unitarity at the integrand-level to directly construct local, manifestly dual-conformally invariant formulae for all two-loop scattering amplitudes in planar, maximally supersymmetric Yang-Mills theory (SYM). This representation separates contributions into manifestly finite and manifestly divergent terms — in a way that renders all infrared-safe observables (including ratio functions) calculable without any need for regulation. These results perfectly match the all-loop BCFW recursion relations, to which we provide a closed-form solution valid through two-loop-order. Finally, we describe and document a MATHEMATICA package which implements these results, available as part of this work’s source files on the arXiv.

  13. Nonadiabatic dynamics in the semiclassical Liouville representation: Locality, transformation theory, and the energy budget

    Energy Technology Data Exchange (ETDEWEB)

    Martens, Craig C., E-mail: cmartens@uci.edu

    2016-12-20

    In this paper, we revisit the semiclassical Liouville approach to describing molecular dynamics with electronic transitions using classical trajectories. Key features of the formalism are highlighted. The locality in phase space and presence of nonclassical terms in the generalized Liouville equations are emphasized and discussed in light of trajectory surface hopping methodology. The representation dependence of the coupled semiclassical Liouville equations in the diabatic and adiabatic bases are discussed and new results for the transformation theory of the Wigner functions representing the corresponding density matrix elements given. We show that the diagonal energies of the state populations are not conserved during electronic transitions, as energy is stored in the electronic coherence. We discuss the implications of this observation for the validity of imposing strict energy conservation in trajectory based methods for simulating nonadiabatic processes.

  14. An alternative to scale-space representation for extracting local features in image recognition

    DEFF Research Database (Denmark)

    Andersen, Hans Jørgen; Nguyen, Phuong Giang

    2012-01-01

    In image recognition, the common approach for extracting local features using a scale-space representation has usually three main steps; first interest points are extracted at different scales, next from a patch around each interest point the rotation is calculated with corresponding orientation...... and compensation, and finally a descriptor is computed for the derived patch (i.e. feature of the patch). To avoid the memory and computational intensive process of constructing the scale-space, we use a method where no scale-space is required This is done by dividing the given image into a number of triangles...... with sizes dependent on the content of the image, at the location of each triangle. In this paper, we will demonstrate that by rotation of the interest regions at the triangles it is possible in grey scale images to achieve a recognition precision comparable with that of MOPS. The test of the proposed method...

  15. Ship recognition for improved persistent tracking with descriptor localization and compact representations

    Science.gov (United States)

    van den Broek, Sebastiaan P.; Bouma, Henri; den Hollander, Richard J. M.; Veerman, Henny E. T.; Benoist, Koen W.; Schwering, Piet B. W.

    2014-10-01

    For maritime situational awareness, it is important to identify currently observed ships as earlier encounters. For example, past location and behavior analysis are useful to determine whether a ship is of interest in case of piracy and smuggling. It is beneficial to verify this with cameras at a distance, to avoid the costs of bringing an own asset closer to the ship. The focus of this paper is on ship recognition from electro-optical imagery. The main contribution is an analysis of the effect of using the combination of descriptor localization and compact representations. An evaluation is performed to assess the usefulness in persistent tracking, especially for larger intervals (i.e. re-identification of ships). From the evaluation on recordings of imagery, it is estimated how well the system discriminates between different ships.

  16. Women’s Representation in Turkey i n Terms of Local Participation

    Directory of Open Access Journals (Sweden)

    Hasan YAYLI

    2015-07-01

    Full Text Available Social gender inequality is one of the basic inequalities in the society. Although women’s struggle for equality for centuries resulted in getting important gains in the early 20 th century, problems occurred when legal regulations were put into practice. the max seen field of this inequality in Turkey like in the world is the situation of women for political decision making mechanism. In this context, the position of women in social life in perspective of social gender is important in terms of explaining the position of them in political sphere. In recent years, studies discussing the place of w omen in the society have been made based on social gender context, but the place of women in political life has become a subject not dwelled on very much with active participation size. 1930 is the year when women acquired the right of election in municipa l elections and 1933 is the year when they acquired the right of election for parliament. Although it is about 80 years, the political place and effectiveness of women is a subject that is still discussed. Local governments are the nearest service unit for the problems of public and especially women. The decision making position of public in local governments is the basic of local politics and this is the easiest and the first step of political participation. The desire for participation has been increasing day by day with the influence of the interest to localisation and strengthening of local governments. Participation context for women have been helping for politics’ reaching to a more democratic structure. It is very important that the lack of women’s re presentation be removed and local politics be strengthened. So, it is necessary to increase the participation of women on the level of representation. In this study, the focus is on the secondary position of women in local politics and local governments, a nd their position on decision making mechanisms will be discussed. In this context

  17. L1-norm locally linear representation regularization multi-source adaptation learning.

    Science.gov (United States)

    Tao, Jianwen; Wen, Shiting; Hu, Wenjun

    2015-09-01

    In most supervised domain adaptation learning (DAL) tasks, one has access only to a small number of labeled examples from target domain. Therefore the success of supervised DAL in this "small sample" regime needs the effective utilization of the large amounts of unlabeled data to extract information that is useful for generalization. Toward this end, we here use the geometric intuition of manifold assumption to extend the established frameworks in existing model-based DAL methods for function learning by incorporating additional information about the target geometric structure of the marginal distribution. We would like to ensure that the solution is smooth with respect to both the ambient space and the target marginal distribution. In doing this, we propose a novel L1-norm locally linear representation regularization multi-source adaptation learning framework which exploits the geometry of the probability distribution, which has two techniques. Firstly, an L1-norm locally linear representation method is presented for robust graph construction by replacing the L2-norm reconstruction measure in LLE with L1-norm one, which is termed as L1-LLR for short. Secondly, considering the robust graph regularization, we replace traditional graph Laplacian regularization with our new L1-LLR graph Laplacian regularization and therefore construct new graph-based semi-supervised learning framework with multi-source adaptation constraint, which is coined as L1-MSAL method. Moreover, to deal with the nonlinear learning problem, we also generalize the L1-MSAL method by mapping the input data points from the input space to a high-dimensional reproducing kernel Hilbert space (RKHS) via a nonlinear mapping. Promising experimental results have been obtained on several real-world datasets such as face, visual video and object. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. 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.

  19. Tracking and recognition face in videos with incremental local sparse representation model

    Science.gov (United States)

    Wang, Chao; Wang, Yunhong; Zhang, Zhaoxiang

    2013-10-01

    This paper addresses the problem of tracking and recognizing faces via incremental local sparse representation. First a robust face tracking algorithm is proposed via employing local sparse appearance and covariance pooling method. In the following face recognition stage, with the employment of a novel template update strategy, which combines incremental subspace learning, our recognition algorithm adapts the template to appearance changes and reduces the influence of occlusion and illumination variation. This leads to a robust video-based face tracking and recognition with desirable performance. In the experiments, we test the quality of face recognition in real-world noisy videos on YouTube database, which includes 47 celebrities. Our proposed method produces a high face recognition rate at 95% of all videos. The proposed face tracking and recognition algorithms are also tested on a set of noisy videos under heavy occlusion and illumination variation. The tracking results on challenging benchmark videos demonstrate that the proposed tracking algorithm performs favorably against several state-of-the-art methods. In the case of the challenging dataset in which faces undergo occlusion and illumination variation, and tracking and recognition experiments under significant pose variation on the University of California, San Diego (Honda/UCSD) database, our proposed method also consistently demonstrates a high recognition rate.

  20. Social representations of climate change in Swedish lay focus groups: local or distant, gradual or catastrophic?

    Science.gov (United States)

    Wibeck, Victoria

    2014-02-01

    This paper explores social representations of climate change, investigating how climate change is discussed by Swedish laypeople interacting in focus group interviews. The analysis focuses on prototypical examples and metaphors, which were key devices for objectifying climate change representations. The paper analyzes how the interaction of focus group participants with other speakers, ideas, arguments, and broader social representations shaped their representations of climate change. Climate change was understood as a global but distant issue with severe consequences. There was a dynamic tension between representations of climate change as a gradual vs. unpredictable process. Implications for climate change communication are discussed.

  1. Relative contributions of visual and auditory spatial representations to tactile localization.

    Science.gov (United States)

    Noel, Jean-Paul; Wallace, Mark

    2016-02-01

    Spatial localization of touch is critically dependent upon coordinate transformation between different reference frames, which must ultimately allow for alignment between somatotopic and external representations of space. Although prior work has shown an important role for cues such as body posture in influencing the spatial localization of touch, the relative contributions of the different sensory systems to this process are unknown. In the current study, we had participants perform a tactile temporal order judgment (TOJ) under different body postures and conditions of sensory deprivation. Specifically, participants performed non-speeded judgments about the order of two tactile stimuli presented in rapid succession on their ankles during conditions in which their legs were either uncrossed or crossed (and thus bringing somatotopic and external reference frames into conflict). These judgments were made in the absence of 1) visual, 2) auditory, or 3) combined audio-visual spatial information by blindfolding and/or placing participants in an anechoic chamber. As expected, results revealed that tactile temporal acuity was poorer under crossed than uncrossed leg postures. Intriguingly, results also revealed that auditory and audio-visual deprivation exacerbated the difference in tactile temporal acuity between uncrossed to crossed leg postures, an effect not seen for visual-only deprivation. Furthermore, the effects under combined audio-visual deprivation were greater than those seen for auditory deprivation. Collectively, these results indicate that mechanisms governing the alignment between somatotopic and external reference frames extend beyond those imposed by body posture to include spatial features conveyed by the auditory and visual modalities - with a heavier weighting of auditory than visual spatial information. Thus, sensory modalities conveying exteroceptive spatial information contribute to judgments regarding the localization of touch. Copyright © 2016

  2. Local curvature entropy-based 3D terrain representation using a comprehensive Quadtree

    Science.gov (United States)

    Chen, Qiyu; Liu, Gang; Ma, Xiaogang; Mariethoz, Gregoire; He, Zhenwen; Tian, Yiping; Weng, Zhengping

    2018-05-01

    Large scale 3D digital terrain modeling is a crucial part of many real-time applications in geoinformatics. In recent years, the improved speed and precision in spatial data collection make the original terrain data more complex and bigger, which poses challenges for data management, visualization and analysis. In this work, we presented an effective and comprehensive 3D terrain representation based on local curvature entropy and a dynamic Quadtree. The Level-of-detail (LOD) models of significant terrain features were employed to generate hierarchical terrain surfaces. In order to reduce the radical changes of grid density between adjacent LODs, local entropy of terrain curvature was regarded as a measure of subdividing terrain grid cells. Then, an efficient approach was presented to eliminate the cracks among the different LODs by directly updating the Quadtree due to an edge-based structure proposed in this work. Furthermore, we utilized a threshold of local entropy stored in each parent node of this Quadtree to flexibly control the depth of the Quadtree and dynamically schedule large-scale LOD terrain. Several experiments were implemented to test the performance of the proposed method. The results demonstrate that our method can be applied to construct LOD 3D terrain models with good performance in terms of computational cost and the maintenance of terrain features. Our method has already been deployed in a geographic information system (GIS) for practical uses, and it is able to support the real-time dynamic scheduling of large scale terrain models more easily and efficiently.

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

    Directory of Open Access Journals (Sweden)

    Miranda Sandro G. de

    2002-01-01

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

  4. The Dirac equation in the local representation - contributions to the quantum electrodynamics of strong fields

    International Nuclear Information System (INIS)

    Schlueter, P.

    1985-05-01

    In this work three topics related to the theory of positron creation in heavy ion collisions are investigated. The first of these is concerned with the local representation of the Dirac matrices. It consists of a space dependent similarity transformation of the Dirac matrices which is chosen in such a way that for certain orthogonal coordinate systems the Dirac equation assumes a simple standardized form. This form is well suited for analytical as well as numerical calculations. For all generally used coordinate systems the transformation can be given in closed form. The application of this idea is not restricted to the solution of the two-centre Dirac equation but may be used also for different electro-magnetic potentials. In the second of the above mentioned problems, the question is discussed, whether the recently observed peak structures in positron spectra from U-U collisions can originate from nuclear conversion processes. It is demonstrated that, taking this hypothesis at face value, in the photon or delta-electron spectrum corresponding structures should be observed. Moreover, rather large nuclear excitation probabilities in the order of percents are needed to make this explanation plausible. Finally, the third topic is concerned with a more fundamental question: May it be possible that the interaction of the strongly bound electrons in a critical electric field with the radiation field leads to an energy shift which is big enough to prevent the diving of the 1s-state into the negative energy continuum. (orig./HSI) [de

  5. Functional classification of protein structures by local structure matching in graph representation.

    Science.gov (United States)

    Mills, Caitlyn L; Garg, Rohan; Lee, Joslynn S; Tian, Liang; Suciu, Alexandru; Cooperman, Gene; Beuning, Penny J; Ondrechen, Mary Jo

    2018-03-31

    As a result of high-throughput protein structure initiatives, over 14,400 protein structures have been solved by structural genomics (SG) centers and participating research groups. While the totality of SG data represents a tremendous contribution to genomics and structural biology, reliable functional information for these proteins is generally lacking. Better functional predictions for SG proteins will add substantial value to the structural information already obtained. Our method described herein, Graph Representation of Active Sites for Prediction of Function (GRASP-Func), predicts quickly and accurately the biochemical function of proteins by representing residues at the predicted local active site as graphs rather than in Cartesian coordinates. We compare the GRASP-Func method to our previously reported method, structurally aligned local sites of activity (SALSA), using the ribulose phosphate binding barrel (RPBB), 6-hairpin glycosidase (6-HG), and Concanavalin A-like Lectins/Glucanase (CAL/G) superfamilies as test cases. In each of the superfamilies, SALSA and the much faster method GRASP-Func yield similar correct classification of previously characterized proteins, providing a validated benchmark for the new method. In addition, we analyzed SG proteins using our SALSA and GRASP-Func methods to predict function. Forty-one SG proteins in the RPBB superfamily, nine SG proteins in the 6-HG superfamily, and one SG protein in the CAL/G superfamily were successfully classified into one of the functional families in their respective superfamily by both methods. This improved, faster, validated computational method can yield more reliable predictions of function that can be used for a wide variety of applications by the community. © 2018 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

  6. 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.

  7. Simulating the oxygen content of ambient organic aerosol with the 2D volatility basis set

    Directory of Open Access Journals (Sweden)

    B. N. Murphy

    2011-08-01

    Full Text Available A module predicting the oxidation state of organic aerosol (OA has been developed using the two-dimensional volatility basis set (2D-VBS framework. This model is an extension of the 1D-VBS framework and tracks saturation concentration and oxygen content of organic species during their atmospheric lifetime. The host model, a one-dimensional Lagrangian transport model, is used to simulate air parcels arriving at Finokalia, Greece during the Finokalia Aerosol Measurement Experiment in May 2008 (FAME-08. Extensive observations were collected during this campaign using an aerosol mass spectrometer (AMS and a thermodenuder to determine the chemical composition and volatility, respectively, of the ambient OA. Although there are several uncertain model parameters, the consistently high oxygen content of OA measured during FAME-08 (O:C = 0.8 can help constrain these parameters and elucidate OA formation and aging processes that are necessary for achieving the high degree of oxygenation observed. The base-case model reproduces observed OA mass concentrations (measured mean = 3.1 μg m−3, predicted mean = 3.3 μg m−3 and O:C (predicted O:C = 0.78 accurately. A suite of sensitivity studies explore uncertainties due to (1 the anthropogenic secondary OA (SOA aging rate constant, (2 assumed enthalpies of vaporization, (3 the volatility change and number of oxygen atoms added for each generation of aging, (4 heterogeneous chemistry, (5 the oxidation state of the first generation of compounds formed from SOA precursor oxidation, and (6 biogenic SOA aging. Perturbations in most of these parameters do impact the ability of the model to predict O:C well throughout the simulation period. By comparing measurements of the O:C from FAME-08, several sensitivity cases including a high oxygenation case, a low oxygenation case, and biogenic SOA aging case are found to unreasonably depict OA aging, keeping in mind that this study does not consider

  8. Consistent Feature Extraction From Vector Fields: Combinatorial Representations and Analysis Under Local Reference Frames

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, Harsh [Univ. of Utah, Salt Lake City, UT (United States)

    2015-05-01

    This dissertation presents research on addressing some of the contemporary challenges in the analysis of vector fields—an important type of scientific data useful for representing a multitude of physical phenomena, such as wind flow and ocean currents. In particular, new theories and computational frameworks to enable consistent feature extraction from vector fields are presented. One of the most fundamental challenges in the analysis of vector fields is that their features are defined with respect to reference frames. Unfortunately, there is no single “correct” reference frame for analysis, and an unsuitable frame may cause features of interest to remain undetected, thus creating serious physical consequences. This work develops new reference frames that enable extraction of localized features that other techniques and frames fail to detect. As a result, these reference frames objectify the notion of “correctness” of features for certain goals by revealing the phenomena of importance from the underlying data. An important consequence of using these local frames is that the analysis of unsteady (time-varying) vector fields can be reduced to the analysis of sequences of steady (timeindependent) vector fields, which can be performed using simpler and scalable techniques that allow better data management by accessing the data on a per-time-step basis. Nevertheless, the state-of-the-art analysis of steady vector fields is not robust, as most techniques are numerical in nature. The residing numerical errors can violate consistency with the underlying theory by breaching important fundamental laws, which may lead to serious physical consequences. This dissertation considers consistency as the most fundamental characteristic of computational analysis that must always be preserved, and presents a new discrete theory that uses combinatorial representations and algorithms to provide consistency guarantees during vector field analysis along with the uncertainty

  9. 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.)

  10. 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.

  11. 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

  12. Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry

    Science.gov (United States)

    Varandas, António J. C.

    2018-04-01

    Because the one-electron basis set limit is difficult to reach in correlated post-Hartree-Fock ab initio calculations, the low-cost route of using methods that extrapolate to the estimated basis set limit attracts immediate interest. The situation is somewhat more satisfactory at the Hartree-Fock level because numerical calculation of the energy is often affordable at nearly converged basis set levels. Still, extrapolation schemes for the Hartree-Fock energy are addressed here, although the focus is on the more slowly convergent and computationally demanding correlation energy. Because they are frequently based on the gold-standard coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)], correlated calculations are often affordable only with the smallest basis sets, and hence single-level extrapolations from one raw energy could attain maximum usefulness. This possibility is examined. Whenever possible, this review uses raw data from second-order Møller-Plesset perturbation theory, as well as CCSD, CCSD(T), and multireference configuration interaction methods. Inescapably, the emphasis is on work done by the author's research group. Certain issues in need of further research or review are pinpointed.

  13. 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

  14. 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.

  15. Positive-definite functions and unitary representations of locally compact groups in a Hilbert space

    International Nuclear Information System (INIS)

    Gali, I.M.; Okb el-Bab, A.S.; Hassan, H.M.

    1977-08-01

    It is proved that the necessary and sufficient condition for the existence of an integral representation of a group of unitary operators in a Hilbert space is that it is positive-definite and continuous in some topology

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

    Science.gov (United States)

    Krogel, Jaron T.; Reboredo, Fernando A.

    2018-01-01

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

  17. Conservation Implications of the Prevalence and Representation of Locally Extinct Mammals in the Folklore of Native Americans

    OpenAIRE

    Preston Matthew; Harcourt Alexander

    2009-01-01

    Many rationales for wildlife conservation have been suggested. One rationale not often mentioned is the impact of extinctions on the traditions of local people, and conservationists′ subsequent need to strongly consider culturally based reasons for conservation. As a first step in strengthening the case for this rationale, we quantitatively examined the presence and representation of eight potentially extinct mammals in folklore of 48 Native American tribes that live/lived near to 11 n...

  18. 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

  19. 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.

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

    Science.gov (United States)

    Hill, J Grant; Peterson, Kirk A

    2017-12-28

    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.

  1. Detecting Source Code Plagiarism on .NET Programming Languages using Low-level Representation and Adaptive Local Alignment

    Directory of Open Access Journals (Sweden)

    Oscar Karnalim

    2017-01-01

    Full Text Available Even though there are various source code plagiarism detection approaches, only a few works which are focused on low-level representation for deducting similarity. Most of them are only focused on lexical token sequence extracted from source code. In our point of view, low-level representation is more beneficial than lexical token since its form is more compact than the source code itself. It only considers semantic-preserving instructions and ignores many source code delimiter tokens. This paper proposes a source code plagiarism detection which rely on low-level representation. For a case study, we focus our work on .NET programming languages with Common Intermediate Language as its low-level representation. In addition, we also incorporate Adaptive Local Alignment for detecting similarity. According to Lim et al, this algorithm outperforms code similarity state-of-the-art algorithm (i.e. Greedy String Tiling in term of effectiveness. According to our evaluation which involves various plagiarism attacks, our approach is more effective and efficient when compared with standard lexical-token approach.

  2. 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

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. Symmetry Adapted Basis Sets

    DEFF Research Database (Denmark)

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

    automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians....

  12. Multiple local feature representations and their fusion based on an SVR model for iris recognition using optimized Gabor filters

    Science.gov (United States)

    He, Fei; Liu, Yuanning; Zhu, Xiaodong; Huang, Chun; Han, Ye; Dong, Hongxing

    2014-12-01

    Gabor descriptors have been widely used in iris texture representations. However, fixed basic Gabor functions cannot match the changing nature of diverse iris datasets. Furthermore, a single form of iris feature cannot overcome difficulties in iris recognition, such as illumination variations, environmental conditions, and device variations. This paper provides multiple local feature representations and their fusion scheme based on a support vector regression (SVR) model for iris recognition using optimized Gabor filters. In our iris system, a particle swarm optimization (PSO)- and a Boolean particle swarm optimization (BPSO)-based algorithm is proposed to provide suitable Gabor filters for each involved test dataset without predefinition or manual modulation. Several comparative experiments on JLUBR-IRIS, CASIA-I, and CASIA-V4-Interval iris datasets are conducted, and the results show that our work can generate improved local Gabor features by using optimized Gabor filters for each dataset. In addition, our SVR fusion strategy may make full use of their discriminative ability to improve accuracy and reliability. Other comparative experiments show that our approach may outperform other popular iris systems.

  13. 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.

  14. SHE LOOKS LIKE US: REPRESENTATION OF IDEALIZED ETHNIC BEAUTY IN MAGAZINE’S IMAGES, LOCAL ADVERTISEMENT FOR MIGRANTS

    Directory of Open Access Journals (Sweden)

    Yumiko YAMAZAKI

    2010-07-01

    Full Text Available This study aims to examine representation of idealized beauty and self-image of Brazilian migrants (descendant of Japanese migrants to Braz il, i.e. ethnic Japanese in Hamamatsu, Japan. Hamamatsu city has the biggest population of Braz ilian migrants community in Japan, thus there's demand for ethnic goods, which are widely available at about 80 ethnic shops in city. Teen magazine is good orientation of appearance and behavior for such migrant-rooted girls, which provides concepts of "ideal beauty" and "ideal looking of self". In this study, we focus on how concept of idealized beauty appears in Brazilian teen magazines which are imported to Japan for migrants and compare with local ads, free paper, magazines, and news paper to analysis the difference between them. Previous studies show Japanese Brazilian migrants have strong identity as a descendant of Japanese migrants because of their oriental appearance and cultural roots, although their preference changes gradually toward more "Brazilian" by being rejected their Japanese identity in Japanese society. It shows also those segregated immigrants tend to over-build their cultural and ethnic identity, which appears often as more "Brazilian-like" appearance (e.g. fashion, hair style. However, our analysis indicates that their appe arance and behavior become not significant culture-of-origin-oriented, even their culture of origin-oriented appearance is also strongly influenced by host country's culture. While Brazilian magazine indicates us concept of ideal Brazilian beauty in Brazil, local advertisement for Brazilian migrants in Hamamatsu city shows us the real representation of these migrants in Japan . From this perspective, the image in local ads etc. may reflects new culture which is mixed both Japanese and Brazilian one.

  15. Quantum algebraic representation of localization and motion of a Dirac electron

    International Nuclear Information System (INIS)

    Jaekel, Marc-Thierry; Reynaud, Serge

    2001-01-01

    Quantum algebraic observables representing localization in space-time of a Dirac electron are defined. Inertial motion of the electron is represented in the quantum algebra with electron mass acting as the generator of motion. Since transformations to uniformly accelerated frames are naturally included in this conformally invariant description, the quantum algebra is also able to deal with uniformly accelerated motion

  16. 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.

  17. Insular identity and urban contexts: representations of the local in the construction of an image of Palma (Mallorca, Balearic Islands

    Directory of Open Access Journals (Sweden)

    Mercè Picornell

    2014-11-01

    Full Text Available This article analyses the relationship between island and city in the configuration of an insular identity. The hypothesis addresses the special visibility that, in the case of small islands, results from the confrontation between two relevant singularities – the city and the island – in the symbolic conceptualization of territory. The opposition between island contexts and urban spaces is thus considered in terms of the local/global and rural/urban binaries. These are analysed in contemporary cultural representations of the relationship between the island of Mallorca and its historical and administrative capital, Palma. Since the 1960s, Mallorca has become a mass tourism destination with a considerable demographic impact, especially in the capital, which is the island’s gateway for both tourism and immigration. This paper considers geographical, literary and media discourses along with particular mass-consumption cultural products to argue that Palma is represented as a predatory ‘monster’ devouring the island’s ‘local’ identity. It is argued that different types of neo-ruralism have emerged and reinforced the opposition between the island and the city. This opposition underlies a process of counter-acculturation that delineates and strengthens Mallorcan self-representation in a context defined by an increasingly diverse population as a result of tourism and migratory flows.

  18. Conservation Implications of the Prevalence and Representation of Locally Extinct Mammals in the Folklore of Native Americans

    Directory of Open Access Journals (Sweden)

    Preston Matthew

    2009-01-01

    Full Text Available Many rationales for wildlife conservation have been suggested. One rationale not often mentioned is the impact of extinctions on the traditions of local people, and conservationists′ subsequent need to strongly consider culturally based reasons for conservation. As a first step in strengthening the case for this rationale, we quantitatively examined the presence and representation of eight potentially extinct mammals in folklore of 48 Native American tribes that live/lived near to 11 national parks in the United States. We aimed to confirm if these extinct animals were traditionally important species for Native Americans. At least one-third of the tribes included the extinct mammals in their folklore (N=45 of 124 and about half of these accounts featured the extinct species with positive and respectful attitudes, especially the carnivores. This research has shown that mammals that might have gone locally extinct have been prevalent and important in Native American traditions. Research is now needed to investigate if there indeed has been or might be any effects on traditions due to these extinctions. Regardless, due to even the possibility that the traditions of local people might be adversely affected by the loss of species, conservationists might need to consider not only all the biological reasons to conserve, but also cultural ones.

  19. A detailed statistical representation of the local structure of optical vortices in random wavefields

    International Nuclear Information System (INIS)

    Lindgren, Georg

    2012-01-01

    The statistical properties near phase singularities in a complex wavefield are here studied by means of the conditional distributions of the real and imaginary Gaussian components, given a common zero crossing point. The exact distribution is expressed as a Slepian model, where a regression term provides the main structure, with parameters given by the gradients of the Gaussian components at the singularity, and Gaussian non-stationary residuals that provide local variability. This technique differs from the linearization (Taylor expansion) technique commonly used. The empirically and theoretically verified elliptic eccentricity of the intensity contours in the vortex core is a property of the regression term, but with different normalization compared to the classical theory. The residual term models the statistical variability around these ellipses. The radii of the circular contours of the current magnitude are similarly modified by the new regression expansion and also here the random deviations are modeled by the residual field. (paper)

  20. Predicting transcription factor binding sites using local over-representation and comparative genomics

    Directory of Open Access Journals (Sweden)

    Touzet Hélène

    2006-08-01

    Full Text Available Abstract Background Identifying cis-regulatory elements is crucial to understanding gene expression, which highlights the importance of the computational detection of overrepresented transcription factor binding sites (TFBSs in coexpressed or coregulated genes. However, this is a challenging problem, especially when considering higher eukaryotic organisms. Results We have developed a method, named TFM-Explorer, that searches for locally overrepresented TFBSs in a set of coregulated genes, which are modeled by profiles provided by a database of position weight matrices. The novelty of the method is that it takes advantage of spatial conservation in the sequence and supports multiple species. The efficiency of the underlying algorithm and its robustness to noise allow weak regulatory signals to be detected in large heterogeneous data sets. Conclusion TFM-Explorer provides an efficient way to predict TFBS overrepresentation in related sequences. Promising results were obtained in a variety of examples in human, mouse, and rat genomes. The software is publicly available at http://bioinfo.lifl.fr/TFM-Explorer.

  1. The Way of Representation of Ideology in Local and International Newspapers about Iran’s Nuclear Program

    Directory of Open Access Journals (Sweden)

    Gity Taki

    2015-06-01

    Full Text Available Ideology is a meaningful structure that involves in production, reproduction and changing unequal power relations. By means of meaning, ideology connects to discourse and language which is the device of meaning production. Ideologies are generated and transformed in actual discursive events. Press headlines are also discursive events. Based on critical discourse analysis and by using Van Leeuwen's theoretical framework (1996 and socio-semantic features of the framework like exclusion, inclusion, appraisement, association and differentiation, this study will try to analyze the way of representation of ideologies about Iran's nuclear program in a selection of national and international newspapers’ headlines during 2011-2012. By determining and comparing the frequency of the socio-semantic features during 2011- 2012, this question will be answered that how ideology is represented in national and international newspapers about Iran's nuclear program by using socio-semantic features during 2011- 2012, and whether the way of representation and the amount of these features are the same in both groups? To do this 242 headlines of two national newspapers, Keyhan and Iran, and two foreign newspapers, The Washington post and The Guardian were selected. Then the headlines were analyzed by using an analytical–descriptive method. The findings showed that both local and international newspapers use the same kind of features to reflect the news, but the amount of the features, especially in using of exclusion, and the way they are used, is different according to the newspaper's policy. In fact by utilizing specific features, the newspapers actually show the ideology they advocate. Actually having different ideologies have led to use the features in different ways.

  2. 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.

  3. 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

  4. 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.

  5. 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...

  6. 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.

  7. Experience-Dependency of Reliance on Local Visual and Idiothetic Cues for Spatial Representations Created in the Absence of Distal Information

    Directory of Open Access Journals (Sweden)

    Fabian Draht

    2017-06-01

    Full Text Available Spatial encoding in the hippocampus is based on a range of different input sources. To generate spatial representations, reliable sensory cues from the external environment are integrated with idiothetic cues, derived from self-movement, that enable path integration and directional perception. In this study, we examined to what extent idiothetic cues significantly contribute to spatial representations and navigation: we recorded place cells while rodents navigated towards two visually identical chambers in 180° orientation via two different paths in darkness and in the absence of reliable auditory or olfactory cues. Our goal was to generate a conflict between local visual and direction-specific information, and then to assess which strategy was prioritized in different learning phases. We observed that, in the absence of distal cues, place fields are initially controlled by local visual cues that override idiothetic cues, but that with multiple exposures to the paradigm, spaced at intervals of days, idiothetic cues become increasingly implemented in generating an accurate spatial representation. Taken together, these data support that, in the absence of distal cues, local visual cues are prioritized in the generation of context-specific spatial representations through place cells, whereby idiothetic cues are deemed unreliable. With cumulative exposures to the environments, the animal learns to attend to subtle idiothetic cues to resolve the conflict between visual and direction-specific information.

  8. Experience-Dependency of Reliance on Local Visual and Idiothetic Cues for Spatial Representations Created in the Absence of Distal Information.

    Science.gov (United States)

    Draht, Fabian; Zhang, Sijie; Rayan, Abdelrahman; Schönfeld, Fabian; Wiskott, Laurenz; Manahan-Vaughan, Denise

    2017-01-01

    Spatial encoding in the hippocampus is based on a range of different input sources. To generate spatial representations, reliable sensory cues from the external environment are integrated with idiothetic cues, derived from self-movement, that enable path integration and directional perception. In this study, we examined to what extent idiothetic cues significantly contribute to spatial representations and navigation: we recorded place cells while rodents navigated towards two visually identical chambers in 180° orientation via two different paths in darkness and in the absence of reliable auditory or olfactory cues. Our goal was to generate a conflict between local visual and direction-specific information, and then to assess which strategy was prioritized in different learning phases. We observed that, in the absence of distal cues, place fields are initially controlled by local visual cues that override idiothetic cues, but that with multiple exposures to the paradigm, spaced at intervals of days, idiothetic cues become increasingly implemented in generating an accurate spatial representation. Taken together, these data support that, in the absence of distal cues, local visual cues are prioritized in the generation of context-specific spatial representations through place cells, whereby idiothetic cues are deemed unreliable. With cumulative exposures to the environments, the animal learns to attend to subtle idiothetic cues to resolve the conflict between visual and direction-specific information.

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

    DEFF Research Database (Denmark)

    Faber, Rasmus; Sauer, Stephan P. A.

    2018-01-01

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

  10. 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

  11. 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

  12. [Eng] Voting for Parties or for Candidates? The Trade-Off Between Party and Personal Representation in Spanish Regional and Local Elections

    Directory of Open Access Journals (Sweden)

    Pablo Barberá

    2010-01-01

    Full Text Available When voters cast their ballot, are they choosing a candidate or a party? Electoral systems have a significant impact on how this question is answered in each country. As previous literature has shown, some electoral rules foster a more personal representation, while others strengthen the intermediary role of parties. In this paper I maintain that there exists a trade-off between these two types of representation. To empirically verify its existence and how it works, I have chosen local and regional elections in Spain as a case study. Given that they take place simultaneously under similar electoral systems, they can be considered a natural experiment for the study of this trade-off, which allows me to overcome the potential problems of endogeneity present in previous studies. By measuring the significance of ideological closeness and candidate evaluations in voters? decisions at each level, it is shown that the importance of personal representation increases in local elections at the expense of a less frequent use of ideological proximity as an informational shortcut, thus confirming the existence of the trade-off.

  13. 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.

  14. 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.

  15. 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

  16. Study of the Bonham series representation of the Born--Oppenheimer exchange amplitude and the derivation of a local exchange potential

    International Nuclear Information System (INIS)

    Huo, W.M.

    1977-01-01

    The convergence and range of applicability of the Bonham series representation of the Born--Oppenheimer exchange amplitude is investigated. Numerical calculations on 1 1 S→2 3 S and 1 1 S→2 3 P of He by electron impact demonstrate that the first three terms of the Bonham series can provide an adequate representation of the Born--Oppenheimer amplitude from high energies down to near threshold. The three-term Bonham series is then used to represent the Hartree--Fock exchange kernel in momentum space, which has been shown by Lassettre to be proportional to the Born--Oppenheimer amplitude. Inverse Fourier transform, plus an additional approximation of replacing the momentum which appears as an expansion parameter in the Bonham series by its averge value, gives us a local exchange potential. If the averge momentum in the Thomas--Fermi model is used, the first term of the local exchange potential is just the electron gas exchange potential. A second term corresponding to a correction for the inhomogeneity in the electron gas density, is also obtained. No adjustable parameter is involved. Exchange energies of He, Be, and Ne calculated using the local exchange potential agree much better with the Hartree--Fock results than the electron gas model

  17. Improved representations of the Mediterranean Geoid within the GEOMED 2 project. Contributions of local gravity, GOCE and Cryosat2 data

    DEFF Research Database (Denmark)

    Barzaghi, Riccardo; Vergos, George S.; Albertella, Alberta

    The Mediterranean Sea has always been a lab for geosciences, given its geodynamic peculiarities, the large short-scale variations of the gravity field and the complex circulation. Within the GEOMED 2 project, new improved representations of the Mediterranean marine geoid have been deemed...... of a Mediterranean-wide gravity database. The data employed within GEOMED 2 for the determination of the marine geoid are land and marine gravity data, GOCE/GRACE based Global Geopotential Models and a combination of MISTRAL and SRTM/bathymetry terrain models. The processing methodology will be based on the well......)-based techniques have provided the geoid estimation in the frequency domain. In this work, the pre-processing steps consisting in merging and validating all the available gravity observations for the wider Mediterranean are presented and discussed. Furthermore, the latest basin-wide geoid models are estimated from...

  18. Handbook of Gaussian basis sets

    International Nuclear Information System (INIS)

    Poirier, R.; Kari, R.; Csizmadia, I.G.

    1985-01-01

    A collection of a large body of information is presented useful for chemists involved in molecular Gaussian computations. Every effort has been made by the authors to collect all available data for cartesian Gaussian as found in the literature up to July of 1984. The data in this text includes a large collection of polarization function exponents but in this case the collection is not complete. Exponents for Slater type orbitals (STO) were included for completeness. This text offers a collection of Gaussian exponents primarily without criticism. (Auth.)

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

    Science.gov (United States)

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

    2015-02-17

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

  20. 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.

  1. 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

  2. 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.

  3. Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

    Science.gov (United States)

    Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

    2014-01-01

    Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

  4. ‘Man-eaters’ in the Media: Representation of Human-leopard Interactions in India Across Local, National, and International Media

    Directory of Open Access Journals (Sweden)

    Crystal A Crown

    2017-01-01

    Full Text Available Interactions between humans and wildlife are frequent in India, requiring stakeholders to devise mitigation strategies that benefit both humans and wildlife. Success of such initiatives can be impacted by stakeholders' perceptions of species and related issues, which may be unduly influenced by the media. This paper explores media representation of Human-Leopard Interactions (HLI in India, focusing on detecting agenda-setting and framing in articles, and whether these differ with the level of association with HLI. To accomplish this, we coded articles (n=291 from three media-distribution levels with increasing detachment to HLI events: local news, Indian national news, and international news, and compared the types of agenda-setting and framing found across the three. Overall, international media had the most negative portrayal of leopards and HLI, while national had the most balanced. Local and international media included 'man-eater' framing in the majority of their stories; whereas stories of leopards as victims were most prominent in local news, and victim framing was most frequent in national. These results suggest that agenda-setting and framing may vary with association with HLI. Despite differences between sources, our findings suggest that all media distributions focused primarily on stories of leopards causing trouble (e.g., attacks and incursions, or in ways viewed as troublesome (e.g. incursions with few stories of leopards as victims or informational pieces. The largely negative depiction, and differences in representation between geographic locations, could hinder mitigation strategies and policy through presenting stakeholders with incomplete information.

  5. Expression-robust 3D face recognition via weighted sparse representation of multi-scale and multi-component local normal patterns

    KAUST Repository

    Li, Huibin

    2014-06-01

    In the theory of differential geometry, surface normal, as a first order surface differential quantity, determines the orientation of a surface at each point and contains informative local surface shape information. To fully exploit this kind of information for 3D face recognition (FR), this paper proposes a novel highly discriminative facial shape descriptor, namely multi-scale and multi-component local normal patterns (MSMC-LNP). Given a normalized facial range image, three components of normal vectors are first estimated, leading to three normal component images. Then, each normal component image is encoded locally to local normal patterns (LNP) on different scales. To utilize spatial information of facial shape, each normal component image is divided into several patches, and their LNP histograms are computed and concatenated according to the facial configuration. Finally, each original facial surface is represented by a set of LNP histograms including both global and local cues. Moreover, to make the proposed solution robust to the variations of facial expressions, we propose to learn the weight of each local patch on a given encoding scale and normal component image. Based on the learned weights and the weighted LNP histograms, we formulate a weighted sparse representation-based classifier (W-SRC). In contrast to the overwhelming majority of 3D FR approaches which were only benchmarked on the FRGC v2.0 database, we carried out extensive experiments on the FRGC v2.0, Bosphorus, BU-3DFE and 3D-TEC databases, thus including 3D face data captured in different scenarios through various sensors and depicting in particular different challenges with respect to facial expressions. The experimental results show that the proposed approach consistently achieves competitive rank-one recognition rates on these databases despite their heterogeneous nature, and thereby demonstrates its effectiveness and its generalizability. © 2014 Elsevier B.V.

  6. Sense of place in the coastal town of Tipaza in Algeria: Local-community’s socio-cognitive representations

    OpenAIRE

    S. Khettab; N. Chabbi-Chemrouk

    2017-01-01

    This study explores the sense of place in the small coastal Algerian town of Tipaza. The town is famous for its world archaeological sites, but its inhabitants and the local community in general seem to appreciate more its exceptional landscape than the universal archaeological values conferred to it by UNESCO. The particular townscape clearly delimited by the Mediterranean Sea and the Chenoua Mountain seems to have strongly influenced people’s mental images and attachments to their town. Bas...

  7. Classical local U(1 gauge invariance in Weyl 2-spinor lenguage and charge quantization from irreducible representations of the gauge group

    Directory of Open Access Journals (Sweden)

    J. Buitrago

    Full Text Available A new classical 2-spinor approach to U(1 gauge theory is presented in which the usual four-potential vector field is replaced by a symmetric second rank spinor. Following a lagrangian formulation, it is shown that the four-rank spinor representing the Maxwell field tensor has a U(1 local gauge invariance in terms of the electric and magnetic field strengths. When applied to the magnetic field of a monopole, this formulation, via the irreducible representation condition for the gauge group, leads to a quantization condition differing by a factor 2 of the one predicted by Dirac without relying on any kind of singular vector potentials. Finally, the U(1 invariant spinor equations, are applied to electron magnetic resonance which has many applications in the study of materials. Keywords: Weyl 2-spinor lenguage, Dirac equation, Gauge theories, Charge quantization

  8. Two-step superresolution approach for surveillance face image through radial basis function-partial least squares regression and locality-induced sparse representation

    Science.gov (United States)

    Jiang, Junjun; Hu, Ruimin; Han, Zhen; Wang, Zhongyuan; Chen, Jun

    2013-10-01

    Face superresolution (SR), or face hallucination, refers to the technique of generating a high-resolution (HR) face image from a low-resolution (LR) one with the help of a set of training examples. It aims at transcending the limitations of electronic imaging systems. Applications of face SR include video surveillance, in which the individual of interest is often far from cameras. A two-step method is proposed to infer a high-quality and HR face image from a low-quality and LR observation. First, we establish the nonlinear relationship between LR face images and HR ones, according to radial basis function and partial least squares (RBF-PLS) regression, to transform the LR face into the global face space. Then, a locality-induced sparse representation (LiSR) approach is presented to enhance the local facial details once all the global faces for each LR training face are constructed. A comparison of some state-of-the-art SR methods shows the superiority of the proposed two-step approach, RBF-PLS global face regression followed by LiSR-based local patch reconstruction. Experiments also demonstrate the effectiveness under both simulation conditions and some real conditions.

  9. 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

  10. 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

  11. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

    Science.gov (United States)

    Santra, Biswajit; Michaelides, Angelos; Scheffler, Matthias

    2007-11-01

    The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second order Møller-Plesset perturbation theory (MP2). Errors from basis set incompleteness have been minimized in both the MP2 reference data and the DFT calculations, thus enabling a consistent systematic evaluation of the true performance of the tested functionals. Among all the functionals considered, the hybrid X3LYP and PBE0 functionals offer the best performance and among the nonhybrid generalized gradient approximation functionals, mPWLYP and PBE1W perform best. The popular BLYP and B3LYP functionals consistently underbind and PBE and PW91 display rather variable performance with cluster size.

  12. 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

  13. 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.

  14. 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.

  15. Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method

    Energy Technology Data Exchange (ETDEWEB)

    Usvyat, Denis, E-mail: denis.usvyat@chemie.uni-regensburg.de [Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstraße 31, D-93040 Regensburg (Germany)

    2013-11-21

    Theory and implementation of the periodic local MP2-F12 method in the 3*A fixed-amplitude ansatz is presented. The method is formulated in the direct space, employing local representation for the occupied, virtual, and auxiliary orbitals in the form of Wannier functions (WFs), projected atomic orbitals (PAOs), and atom-centered Gaussian-type orbitals, respectively. Local approximations are introduced, restricting the list of the explicitly correlated pairs, as well as occupied, virtual, and auxiliary spaces in the strong orthogonality projector to the pair-specific domains on the basis of spatial proximity of respective orbitals. The 4-index two-electron integrals appearing in the formalism are approximated via the direct-space density fitting technique. In this procedure, the fitting orbital spaces are also restricted to local fit-domains surrounding the fitted densities. The formulation of the method and its implementation exploits the translational symmetry and the site-group symmetries of the WFs. Test calculations are performed on LiH crystal. The results show that the periodic LMP2-F12 method substantially accelerates basis set convergence of the total correlation energy, and even more so the correlation energy differences. The resulting energies are quite insensitive to the resolution-of-the-identity domain sizes and the quality of the auxiliary basis sets. The convergence with the orbital domain size is somewhat slower, but still acceptable. Moreover, inclusion of slightly more diffuse functions, than those usually used in the periodic calculations, improves the convergence of the LMP2-F12 correlation energy with respect to both the size of the PAO-domains and the quality of the orbital basis set. At the same time, the essentially diffuse atomic orbitals from standard molecular basis sets, commonly utilized in molecular MP2-F12 calculations, but problematic in the periodic context, are not necessary for LMP2-F12 treatment of crystals.

  16. Aural localization of silent objects by active human biosonar: neural representations of virtual echo-acoustic space.

    Science.gov (United States)

    Wallmeier, Ludwig; Kish, Daniel; Wiegrebe, Lutz; Flanagin, Virginia L

    2015-03-01

    Some blind humans have developed the remarkable ability to detect and localize objects through the auditory analysis of self-generated tongue clicks. These echolocation experts show a corresponding increase in 'visual' cortex activity when listening to echo-acoustic sounds. Echolocation in real-life settings involves multiple reflections as well as active sound production, neither of which has been systematically addressed. We developed a virtualization technique that allows participants to actively perform such biosonar tasks in virtual echo-acoustic space during magnetic resonance imaging (MRI). Tongue clicks, emitted in the MRI scanner, are picked up by a microphone, convolved in real time with the binaural impulse responses of a virtual space, and presented via headphones as virtual echoes. In this manner, we investigated the brain activity during active echo-acoustic localization tasks. Our data show that, in blind echolocation experts, activations in the calcarine cortex are dramatically enhanced when a single reflector is introduced into otherwise anechoic virtual space. A pattern-classification analysis revealed that, in the blind, calcarine cortex activation patterns could discriminate left-side from right-side reflectors. This was found in both blind experts, but the effect was significant for only one of them. In sighted controls, 'visual' cortex activations were insignificant, but activation patterns in the planum temporale were sufficient to discriminate left-side from right-side reflectors. Our data suggest that blind and echolocation-trained, sighted subjects may recruit different neural substrates for the same active-echolocation task. © 2015 Federation of European Neuroscience Societies and John Wiley & Sons Ltd.

  17. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; Vargas, Rubicelia; Garza, Jorge, E-mail: jgo@xanum.uam.mx [Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa C. P. 09340, México D. F., México (Mexico)

    2015-07-21

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

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

    Science.gov (United States)

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

    2015-07-21

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

  20. 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.

  1. Poetic representation

    DEFF Research Database (Denmark)

    Wulf-Andersen, Trine Østergaard

    2012-01-01

    , and dialogue, of situated participants. The article includes a lengthy example of a poetic representation of one participant’s story, and the author comments on the potentials of ‘doing’ poetic representations as an example of writing in ways that challenges what sometimes goes unasked in participative social...

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

    Science.gov (United States)

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

    2007-12-01

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

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

    Science.gov (United States)

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

    2015-10-01

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

  4. Programa de Alimentação do Trabalhador: representações sociais de gestores locais Workers' Food Program: local managers' social representations

    Directory of Open Access Journals (Sweden)

    Daniel Henrique Bandoni

    2006-10-01

    Full Text Available OBJETIVO: Analisar o conhecimento e a representação social sobre promoção de alimentação saudável e saúde de gestores do Programa de Alimentação do Trabalhador. MÉTODOS: Estudo transversal, realizado com empresas cadastradas no Programa de Alimentação do Trabalhador na cidade de São Paulo. Foram aplicados aos gestores locais (responsáveis pela alimentação do trabalhador questionários semi-estruturados. Os dados foram tabulados por meio da técnica do discurso do sujeito coletivo, utilizando-se três figuras metodológicas: idéia central, expressões-chave e o discurso do sujeito coletivo. RESULTADOS: Os discursos dos gestores de 70 empresas indicaram que 60% das idéias centrais expressaram desconhecimento sobre o Programa e seus objetivos, ou tinham como representação os benefícios para empresa. Entretanto, observou-se que a idéia central mais freqüente foi: "é um programa para fornecer alimentação balanceada para o trabalhador", representando um discurso com ênfase na promoção de alimentação saudável e saúde, que se aproxima dos objetivos do Programa. CONCLUSÕES: A maioria dos discursos não teve ênfase na promoção de alimentação saudável e saúde. Para que o Programa de Alimentação do Trabalhador possa atingir seus objetivos, é necessário que os gestores locais conheçam o Programa e sejam conscientizados do seu objetivo de promoção de saúde.OBJECTIVE: To assess local managers' knowledge and social representations of a healthy diet and health promotion in the Workers' Food Program. METHODS: A cross-sectional study was carried out with companies registered in the Workers' Food Program in the city of São Paulo, Southeastern Brazil. Semi-structured questionnaires were administered to local managers involved with workers' food. Data were tabulated through the Discourse of the Collective Subject using three methodological approaches: central idea, key expressions and discourse of the collective

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

    Directory of Open Access Journals (Sweden)

    A. P. Tsimpidi

    2010-01-01

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

  6. Formation of organic aerosol in the Paris region during the MEGAPOLI summer campaign: evaluation of the volatility-basis-set approach within the CHIMERE model

    Directory of Open Access Journals (Sweden)

    Q. J. Zhang

    2013-06-01

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

  7. Quiver representations

    CERN Document Server

    Schiffler, Ralf

    2014-01-01

    This book is intended to serve as a textbook for a course in Representation Theory of Algebras at the beginning graduate level. The text has two parts. In Part I, the theory is studied in an elementary way using quivers and their representations. This is a very hands-on approach and requires only basic knowledge of linear algebra. The main tool for describing the representation theory of a finite-dimensional algebra is its Auslander-Reiten quiver, and the text introduces these quivers as early as possible. Part II then uses the language of algebras and modules to build on the material developed before. The equivalence of the two approaches is proved in the text. The last chapter gives a proof of Gabriel’s Theorem. The language of category theory is developed along the way as needed.

  8. Representational Machines

    DEFF Research Database (Denmark)

    Photography not only represents space. Space is produced photographically. Since its inception in the 19th century, photography has brought to light a vast array of represented subjects. Always situated in some spatial order, photographic representations have been operatively underpinned by social...... to the enterprises of the medium. This is the subject of Representational Machines: How photography enlists the workings of institutional technologies in search of establishing new iconic and social spaces. Together, the contributions to this edited volume span historical epochs, social environments, technological...... possibilities, and genre distinctions. Presenting several distinct ways of producing space photographically, this book opens a new and important field of inquiry for photography research....

  9. Group representations

    CERN Document Server

    Karpilovsky, G

    1994-01-01

    This third volume can be roughly divided into two parts. The first part is devoted to the investigation of various properties of projective characters. Special attention is drawn to spin representations and their character tables and to various correspondences for projective characters. Among other topics, projective Schur index and projective representations of abelian groups are covered. The last topic is investigated by introducing a symplectic geometry on finite abelian groups. The second part is devoted to Clifford theory for graded algebras and its application to the corresponding theory

  10. Value Representations

    DEFF Research Database (Denmark)

    Rasmussen, Majken Kirkegaard; Petersen, Marianne Graves

    2011-01-01

    Stereotypic presumptions about gender affect the design process, both in relation to how users are understood and how products are designed. As a way to decrease the influence of stereotypic presumptions in design process, we propose not to disregard the aspect of gender in the design process......, as the perspective brings valuable insights on different approaches to technology, but instead to view gender through a value lens. Contributing to this perspective, we have developed Value Representations as a design-oriented instrument for staging a reflective dialogue with users. Value Representations...

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

    Czech Academy of Sciences Publication Activity Database

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

    2011-01-01

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

  12. local

    Directory of Open Access Journals (Sweden)

    Abílio Amiguinho

    2005-01-01

    Full Text Available The process of socio-educational territorialisation in rural contexts is the topic of this text. The theme corresponds to a challenge to address it having as main axis of discussion either the problem of social exclusion or that of local development. The reasons to locate the discussion in this last field of analysis are discussed in the first part of the text. Theoretical and political reasons are there articulated because the question is about projects whose intentions and practices call for the political both in the theoretical debate and in the choices that anticipate intervention. From research conducted for several years, I use contributions that aim at discuss and enlighten how school can be a potential locus of local development. Its identification and recognition as local institution (either because of those that work and live in it or because of those that act in the surrounding context are crucial steps to progressively constitute school as a partner for development. The promotion of the local values and roots, the reconstruction of socio-personal and local identities, the production of sociabilities and the equation and solution of shared problems were the dimensions of a socio-educative intervention, markedly globalising. This scenario, as it is argued, was also, intentionally, one of transformation and of deliberate change of school and of the administration of the educative territoires.

  13. Representational Thickness

    DEFF Research Database (Denmark)

    Mullins, Michael

    Contemporary communicational and informational processes contribute to the shaping of our physical environment by having a powerful influence on the process of design. Applications of virtual reality (VR) are transforming the way architecture is conceived and produced by introducing dynamic...... elements into the process of design. Through its immersive properties, virtual reality allows access to a spatial experience of a computer model very different to both screen based simulations as well as traditional forms of architectural representation. The dissertation focuses on processes of the current...... representation? How is virtual reality used in public participation and how do virtual environments affect participatory decision making? How does VR thus affect the physical world of built environment? Given the practical collaborative possibilities of immersive technology, how can they best be implemented...

  14. Cohen-Macaulay representations

    CERN Document Server

    Leuschke, Graham J

    2012-01-01

    This book is a comprehensive treatment of the representation theory of maximal Cohen-Macaulay (MCM) modules over local rings. This topic is at the intersection of commutative algebra, singularity theory, and representations of groups and algebras. Two introductory chapters treat the Krull-Remak-Schmidt Theorem on uniqueness of direct-sum decompositions and its failure for modules over local rings. Chapters 3-10 study the central problem of classifying the rings with only finitely many indecomposable MCM modules up to isomorphism, i.e., rings of finite CM type. The fundamental material--ADE/simple singularities, the double branched cover, Auslander-Reiten theory, and the Brauer-Thrall conjectures--is covered clearly and completely. Much of the content has never before appeared in book form. Examples include the representation theory of Artinian pairs and Burban-Drozd's related construction in dimension two, an introduction to the McKay correspondence from the point of view of maximal Cohen-Macaulay modules, Au...

  15. Expression-robust 3D face recognition via weighted sparse representation of multi-scale and multi-component local normal patterns

    KAUST Repository

    Li, Huibin; Huang, Di; Morvan, Jean-Marie; Chen, Liming; Wang, Yunhong

    2014-01-01

    In the theory of differential geometry, surface normal, as a first order surface differential quantity, determines the orientation of a surface at each point and contains informative local surface shape information. To fully exploit this kind

  16. Effective representation of amide III, II, I, and A modes on local vibrational modes: Analysis of ab initio quantum calculation results.

    Science.gov (United States)

    Hahn, Seungsoo

    2016-10-28

    The Hamiltonian matrix for the first excited vibrational states of a protein can be effectively represented by local vibrational modes constituting amide III, II, I, and A modes to simulate various vibrational spectra. Methods for obtaining the Hamiltonian matrix from ab initio quantum calculation results are discussed, where the methods consist of three steps: selection of local vibrational mode coordinates, calculation of a reduced Hessian matrix, and extraction of the Hamiltonian matrix from the Hessian matrix. We introduce several methods for each step. The methods were assessed based on the density functional theory calculation results of 24 oligopeptides with four different peptide lengths and six different secondary structures. The completeness of a Hamiltonian matrix represented in the reduced local mode space is improved by adopting a specific atom group for each amide mode and reducing the effect of ignored local modes. The calculation results are also compared to previous models using C=O stretching vibration and transition dipole couplings. We found that local electric transition dipole moments of the amide modes are mainly bound on the local peptide planes. Their direction and magnitude are well conserved except amide A modes, which show large variation. Contrary to amide I modes, the vibrational coupling constants of amide III, II, and A modes obtained by analysis of a dipeptide are not transferable to oligopeptides with the same secondary conformation because coupling constants are affected by the surrounding atomic environment.

  17. Attention and Representational Momentum

    OpenAIRE

    Hayes, Amy; Freyd, Jennifer J

    1995-01-01

    Representational momentum, the tendency for memory to be distorted in the direction of an implied transformation, suggests that dynamics are an intrinsic part of perceptual representations. We examined the effect of attention on dynamic representation by testing for representational momentum under conditions of distraction. Forward memory shifts increase when attention is divided. Attention may be involved in halting but not in maintaining dynamic representations.

  18. Asymptotical representation of discrete groups

    International Nuclear Information System (INIS)

    Mishchenko, A.S.; Mohammad, N.

    1995-08-01

    If one has a unitary representation ρ: π → U(H) of the fundamental group π 1 (M) of the manifold M then one can do may useful things: 1. To construct a natural vector bundle over M; 2. To construct the cohomology groups with respect to the local system of coefficients; 3. To construct the signature of manifold M with respect to the local system of coefficients; and others. In particular, one can write the Hirzebruch formula which compares the signature with the characteristic classes of the manifold M, further based on this, find the homotopy invariant characteristic classes (i.e. the Novikov conjecture). Taking into account that the family of known representations is not sufficiently large, it would be interesting to extend this family to some larger one. Using the ideas of A.Connes, M.Gromov and H.Moscovici a proper notion of asymptotical representation is defined. (author). 7 refs

  19. Density functional representation of quantum chemistry. II. Local quantum field theories of molecular matter in terms of the charge density operator do not work

    International Nuclear Information System (INIS)

    Primas, H.; Schleicher, M.

    1975-01-01

    A comprehensive review of the attempts to rephrase molecular quantum mechanics in terms of the particle density operator and the current density or phase density operator is given. All pertinent investigations which have come to attention suffer from severe mathematical inconsistencies and are not adequate to the few-body problem of quantum chemistry. The origin of the failure of these attempts is investigated, and it is shown that a realization of a local quantum field theory of molecular matter in terms of observables would presuppose the solution of many highly nontrivial mathematical problems

  20. Deformation theory and local-global compatibility of Langlands correspondences

    CERN Document Server

    Luu, Martin

    2015-01-01

    The deformation theory of automorphic representations is used to study local properties of Galois representations associated to automorphic representations of general linear groups and symplectic groups. In some cases this allows to identify the local Galois representations with representations predicted by a local Langlands correspondence.

  1. Representation theory of lattice current algebras

    International Nuclear Information System (INIS)

    Alekseev, A.Yu.; Eidgenoessische Technische Hochschule, Zurich; Faddeev, L.D.; Froehlich, L.D.; Schomerus, V.; Kyoto Univ.

    1996-04-01

    Lattice current algebras were introduced as a regularization of the left-and right moving degrees of freedom in the WZNW model. They provide examples of lattice theories with a local quantum symmetry U q (G). Their representation theory is studied in detail. In particular, we construct all irreducible representations along with a lattice analogue of the fusion product for representations of the lattice current algebra. It is shown that for an arbitrary number of lattice sites, the representation categories of the lattice current algebras agree with their continuum counterparts. (orig.)

  2. Factorizations and physical representations

    International Nuclear Information System (INIS)

    Revzen, M; Khanna, F C; Mann, A; Zak, J

    2006-01-01

    A Hilbert space in M dimensions is shown explicitly to accommodate representations that reflect the decomposition of M into prime numbers. Representations that exhibit the factorization of M into two relatively prime numbers: the kq representation (Zak J 1970 Phys. Today 23 51), and related representations termed q 1 q 2 representations (together with their conjugates) are analysed, as well as a representation that exhibits the complete factorization of M. In this latter representation each quantum number varies in a subspace that is associated with one of the prime numbers that make up M

  3. Covariant representations of massless Fermi fields

    International Nuclear Information System (INIS)

    Borek, R.

    1983-01-01

    The author shows in the framework of algebraic quantum field theory that representations of the quasi-local algebra of a free, massless spinor field exist which fulfil two axioms of von Neumann. Furthermore, the current algebra of a charged, massless fermion is considered. Finally, representations with the spectral condition of a charged, massless fermion and the quasi-local algebra of a free, massless Majorana particle are constructed. (HSI) [de

  4. Local orbitals by minimizing powers of the orbital variance

    DEFF Research Database (Denmark)

    Jansik, Branislav; Høst, Stinne; Kristensen, Kasper

    2011-01-01

    's correlation consistent basis sets, it is seen that for larger penalties, the virtual orbitals become more local than the occupied ones. We also show that the local virtual HF orbitals are significantly more local than the redundant projected atomic orbitals, which often have been used to span the virtual...

  5. Diabatic potential-optimized discrete variable representation: application to photodissociation process of the CO molecule

    International Nuclear Information System (INIS)

    Bitencourt, Ana Carla P; Prudente, Frederico V; Vianna, Jose David M

    2007-01-01

    We propose a new numerically optimized discrete variable representation using eigenstates of diabatic Hamiltonians. This procedure provides an efficient method to solve non-adiabatic coupling problems since the generated basis sets take into account information on the diabatic potentials. The method is applied to the B 1 Σ + - D' 1 Σ + Rydberg-valence predissociation interaction in the CO molecule. Here we give an account of the discrete variable representation and present the procedure for the calculation of its optimized version, which we apply to obtain the total photodissociation cross sections of the CO molecule

  6. Local and global statistical dynamical properties of chaotic Markov analytic maps and repellers: A coarse grained and spectral perspective

    International Nuclear Information System (INIS)

    MacKernan, Donal; Basios, Vasileios

    2009-01-01

    The statistical properties of chaotic Markov analytic maps and equivalent repellers are investigated through matrix representations of the Frobenius-Perron operator (U). The associated basis sets are constructed using Chebyshev functions and Markov partitions which can be tailored to examine statistical dynamical properties associated with observables having support over local regions or for example, about periodic orbits. The decay properties of corresponding time correlations functions are given by a analytic expression of the spectra of U which is expected to be valid for a much larger class of systems than that studied here. An explicit and general expression is also derived for the correction factor to the dynamical zeta functions occurring when analytic function spaces are not invariant under U.

  7. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

    Science.gov (United States)

    Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

    2012-09-01

    Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

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

    Science.gov (United States)

    Roper, Ian P E; Besley, Nicholas A

    2016-03-21

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

  9. Representation in Memory.

    Science.gov (United States)

    Rumelhart, David E.; Norman, Donald A.

    This paper reviews work on the representation of knowledge from within psychology and artificial intelligence. The work covers the nature of representation, the distinction between the represented world and the representing world, and significant issues concerned with propositional, analogical, and superpositional representations. Specific topics…

  10. Metallic surface description in a localized representation

    International Nuclear Information System (INIS)

    Kirtman, B.; Melo, C.P. de

    1981-01-01

    Binding orders for a three-dimensional system (cubium) are obtained. The study of convergence of these values with the progressive interiorization in the solid gives an indication of the perturbation magnitude introduced with the surface creation. Following Goddard's hint in which the nickel reactivity is denominated by the 4s orbitals, such a model is applied to this metal. The base transformation of atomic orbitals for the correspondent Wannier functions is obtained. (L.C.) [pt

  11. representation without participation: an overview of local ...

    African Journals Online (AJOL)

    Admin

    One was the mentally-liberating impact of war- time experiences and propaganda on the colonial subjects. Particularly noteworthy in this respect was the third Clause of the Atlantic Charter by. Prime Minister Winston Churchill of Britain while explaining to the world why the Allied Forces were fighting the war against the Axis ...

  12. Distinguishing Representations as Origin and Representations as Input: Roles for Individual Cells

    Directory of Open Access Journals (Sweden)

    Jonathan C.W. Edwards

    2016-09-01

    Full Text Available It is widely perceived that there is a problem in giving a naturalistic account of mental representation that deals adequately with meaning, interpretation or significance (semantic content. It is suggested here that this problem may arise partly from the conflation of two vernacular senses of representation: representation-as-origin and representation-as-input. The flash of a neon sign may in one sense represent a popular drink, but to function as representation it must provide an input to a ‘consumer’ in the street. The arguments presented draw on two principles – the neuron doctrine and the need for a venue for ‘presentation’ or ‘reception’ of a representation at a specified site, consistent with the locality principle. It is also argued that domains of representation cannot be defined by signal traffic, since they can be expected to include ‘null’ elements based on non-firing cells. In this analysis, mental representations-as-origin are distributed patterns of cell firing. Each firing cell is given semantic value in its own right - some form of atomic propositional significance – since different axonal branches may contribute to integration with different populations of signals at different downstream sites. Representations-as-input are patterns of local co-arrival of signals in the form of synaptic potentials in dendrites. Meaning then draws on the relationships between active and null inputs, forming ‘scenarios’ comprising a molecular combination of ‘premises’ from which a new output with atomic propositional significance is generated. In both types of representation, meaning, interpretation or significance pivots on events in an individual cell. (This analysis only applies to ‘occurrent’ representations based on current neural activity. The concept of representations-as-input emphasises the need for a ‘consumer’ of a representation and the dependence of meaning on the co-relationships involved in an

  13. Visual representation of spatiotemporal structure

    Science.gov (United States)

    Schill, Kerstin; Zetzsche, Christoph; Brauer, Wilfried; Eisenkolb, A.; Musto, A.

    1998-07-01

    The processing and representation of motion information is addressed from an integrated perspective comprising low- level signal processing properties as well as higher-level cognitive aspects. For the low-level processing of motion information we argue that a fundamental requirement is the existence of a spatio-temporal memory. Its key feature, the provision of an orthogonal relation between external time and its internal representation, is achieved by a mapping of temporal structure into a locally distributed activity distribution accessible in parallel by higher-level processing stages. This leads to a reinterpretation of the classical concept of `iconic memory' and resolves inconsistencies on ultra-short-time processing and visual masking. The spatial-temporal memory is further investigated by experiments on the perception of spatio-temporal patterns. Results on the direction discrimination of motion paths provide evidence that information about direction and location are not processed and represented independent of each other. This suggests a unified representation on an early level, in the sense that motion information is internally available in form of a spatio-temporal compound. For the higher-level representation we have developed a formal framework for the qualitative description of courses of motion that may occur with moving objects.

  14. Understanding representations in design

    DEFF Research Database (Denmark)

    Bødker, Susanne

    1998-01-01

    Representing computer applications and their use is an important aspect of design. In various ways, designers need to externalize design proposals and present them to other designers, users, or managers. This article deals with understanding design representations and the work they do in design....... The article is based on a series of theoretical concepts coming out of studies of scientific and other work practices and on practical experiences from design of computer applications. The article presents alternatives to the ideas that design representations are mappings of present or future work situations...... and computer applications. It suggests that representations are primarily containers of ideas and that representation is situated at the same time as representations are crossing boundaries between various design and use activities. As such, representations should be carriers of their own contexts regarding...

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

    Science.gov (United States)

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

    2017-06-01

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

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

    Directory of Open Access Journals (Sweden)

    G. Ciarelli

    2017-06-01

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

  17. Embedded data representations

    DEFF Research Database (Denmark)

    Willett, Wesley; Jansen, Yvonne; Dragicevic, Pierre

    2017-01-01

    We introduce embedded data representations, the use of visual and physical representations of data that are deeply integrated with the physical spaces, objects, and entities to which the data refers. Technologies like lightweight wireless displays, mixed reality hardware, and autonomous vehicles...

  18. Group and representation theory

    CERN Document Server

    Vergados, J D

    2017-01-01

    This volume goes beyond the understanding of symmetries and exploits them in the study of the behavior of both classical and quantum physical systems. Thus it is important to study the symmetries described by continuous (Lie) groups of transformations. We then discuss how we get operators that form a Lie algebra. Of particular interest to physics is the representation of the elements of the algebra and the group in terms of matrices and, in particular, the irreducible representations. These representations can be identified with physical observables. This leads to the study of the classical Lie algebras, associated with unitary, unimodular, orthogonal and symplectic transformations. We also discuss some special algebras in some detail. The discussion proceeds along the lines of the Cartan-Weyl theory via the root vectors and root diagrams and, in particular, the Dynkin representation of the roots. Thus the representations are expressed in terms of weights, which are generated by the application of the elemen...

  19. Introduction to representation theory

    CERN Document Server

    Etingof, Pavel; Hensel, Sebastian; Liu, Tiankai; Schwendner, Alex

    2011-01-01

    Very roughly speaking, representation theory studies symmetry in linear spaces. It is a beautiful mathematical subject which has many applications, ranging from number theory and combinatorics to geometry, probability theory, quantum mechanics, and quantum field theory. The goal of this book is to give a "holistic" introduction to representation theory, presenting it as a unified subject which studies representations of associative algebras and treating the representation theories of groups, Lie algebras, and quivers as special cases. Using this approach, the book covers a number of standard topics in the representation theories of these structures. Theoretical material in the book is supplemented by many problems and exercises which touch upon a lot of additional topics; the more difficult exercises are provided with hints. The book is designed as a textbook for advanced undergraduate and beginning graduate students. It should be accessible to students with a strong background in linear algebra and a basic k...

  20. L-functions and the oscillator representation

    CERN Document Server

    Rallis, Stephen

    1987-01-01

    These notes are concerned with showing the relation between L-functions of classical groups (*F1 in particular) and *F2 functions arising from the oscillator representation of the dual reductive pair *F1 *F3 O(Q). The problem of measuring the nonvanishing of a *F2 correspondence by computing the Petersson inner product of a *F2 lift from *F1 to O(Q) is considered. This product can be expressed as the special value of an L-function (associated to the standard representation of the L-group of *F1) times a finite number of local Euler factors (measuring whether a given local representation occurs in a given oscillator representation). The key ideas used in proving this are (i) new Rankin integral representations of standard L-functions, (ii) see-saw dual reductive pairs and (iii) Siegel-Weil formula. The book addresses readers who specialize in the theory of automorphic forms and L-functions and the representation theory of Lie groups. N

  1. Covariant representations of nuclear *-algebras

    International Nuclear Information System (INIS)

    Moore, S.M.

    1978-01-01

    Extensions of the Csup(*)-algebra theory for covariant representations to nuclear *-algebra are considered. Irreducible covariant representations are essentially unique, an invariant state produces a covariant representation with stable vacuum, and the usual relation between ergodic states and covariant representations holds. There exist construction and decomposition theorems and a possible relation between derivations and covariant representations

  2. Representations and Relations

    Czech Academy of Sciences Publication Activity Database

    Koťátko, Petr

    2014-01-01

    Roč. 21, č. 3 (2014), s. 282-302 ISSN 1335-0668 Institutional support: RVO:67985955 Keywords : representation * proposition * truth-conditions * belief-ascriptions * reference * externalism * fiction Subject RIV: AA - Philosophy ; Religion

  3. Wigner's Symmetry Representation Theorem

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 19; Issue 10. Wigner's Symmetry Representation Theorem: At the Heart of Quantum Field Theory! Aritra Kr Mukhopadhyay. General Article Volume 19 Issue 10 October 2014 pp 900-916 ...

  4. Boundary representation modelling techniques

    CERN Document Server

    2006-01-01

    Provides the most complete presentation of boundary representation solid modelling yet publishedOffers basic reference information for software developers, application developers and users Includes a historical perspective as well as giving a background for modern research.

  5. Polynomial representations of GLn

    CERN Document Server

    Green, James A; Erdmann, Karin

    2007-01-01

    The first half of this book contains the text of the first edition of LNM volume 830, Polynomial Representations of GLn. This classic account of matrix representations, the Schur algebra, the modular representations of GLn, and connections with symmetric groups, has been the basis of much research in representation theory. The second half is an Appendix, and can be read independently of the first. It is an account of the Littelmann path model for the case gln. In this case, Littelmann's 'paths' become 'words', and so the Appendix works with the combinatorics on words. This leads to the repesentation theory of the 'Littelmann algebra', which is a close analogue of the Schur algebra. The treatment is self- contained; in particular complete proofs are given of classical theorems of Schensted and Knuth.

  6. Polynomial representations of GLN

    CERN Document Server

    Green, James A

    1980-01-01

    The first half of this book contains the text of the first edition of LNM volume 830, Polynomial Representations of GLn. This classic account of matrix representations, the Schur algebra, the modular representations of GLn, and connections with symmetric groups, has been the basis of much research in representation theory. The second half is an Appendix, and can be read independently of the first. It is an account of the Littelmann path model for the case gln. In this case, Littelmann's 'paths' become 'words', and so the Appendix works with the combinatorics on words. This leads to the repesentation theory of the 'Littelmann algebra', which is a close analogue of the Schur algebra. The treatment is self- contained; in particular complete proofs are given of classical theorems of Schensted and Knuth.

  7. Procedural Media Representation

    OpenAIRE

    Henrysson, Anders

    2002-01-01

    We present a concept for using procedural techniques to represent media. Procedural methods allow us to represent digital media (2D images, 3D environments etc.) with very little information and to render it photo realistically. Since not all kind of content can be created procedurally, traditional media representations (bitmaps, polygons etc.) must be used as well. We have adopted an object-based media representation where an object can be represented either with a procedure or with its trad...

  8. Exploring the Structure of Spatial Representations

    Science.gov (United States)

    Madl, Tamas; Franklin, Stan; Chen, Ke; Trappl, Robert; Montaldi, Daniela

    2016-01-01

    It has been suggested that the map-like representations that support human spatial memory are fragmented into sub-maps with local reference frames, rather than being unitary and global. However, the principles underlying the structure of these ‘cognitive maps’ are not well understood. We propose that the structure of the representations of navigation space arises from clustering within individual psychological spaces, i.e. from a process that groups together objects that are close in these spaces. Building on the ideas of representational geometry and similarity-based representations in cognitive science, we formulate methods for learning dissimilarity functions (metrics) characterizing participants’ psychological spaces. We show that these learned metrics, together with a probabilistic model of clustering based on the Bayesian cognition paradigm, allow prediction of participants’ cognitive map structures in advance. Apart from insights into spatial representation learning in human cognition, these methods could facilitate novel computational tools capable of using human-like spatial concepts. We also compare several features influencing spatial memory structure, including spatial distance, visual similarity and functional similarity, and report strong correlations between these dimensions and the grouping probability in participants’ spatial representations, providing further support for clustering in spatial memory. PMID:27347681

  9. Knowledge representation and use. II. Representations

    Energy Technology Data Exchange (ETDEWEB)

    Lauriere, J L

    1982-03-01

    The use of computers is less and less restricted to numerical and data processing. On the other hand, current software mostly contains algorithms on universes with complete information. The paper discusses a different family of programs: expert systems are designed as aids in human reasoning in various specific areas. Symbolic knowledge manipulation, uncertain and incomplete deduction capabilities, natural communication with humans in non-procedural ways are their essential features. This part is mainly a reflection and a debate about the various modes of acquisition and representation of human knowledge. 32 references.

  10. Operator representations of frames

    DEFF Research Database (Denmark)

    Christensen, Ole; Hasannasab, Marzieh

    2017-01-01

    of the properties of the operator T requires more work. For example it is a delicate issue to obtain a representation with a bounded operator, and the availability of such a representation not only depends on the frame considered as a set, but also on the chosen indexing. Using results from operator theory we show......The purpose of this paper is to consider representations of frames {fk}k∈I in a Hilbert space ℋ of the form {fk}k∈I = {Tkf0}k∈I for a linear operator T; here the index set I is either ℤ or ℒ0. While a representation of this form is available under weak conditions on the frame, the analysis...... that by embedding the Hilbert space ℋ into a larger Hilbert space, we can always represent a frame via iterations of a bounded operator, composed with the orthogonal projection onto ℋ. The paper closes with a discussion of an open problem concerning representations of Gabor frames via iterations of a bounded...

  11. A social representations analysis of design science research

    CSIR Research Space (South Africa)

    Naidoo, R

    2015-07-01

    Full Text Available , this study sought to investigate how local computing researchers familiarise themselves with an unfamiliar paradigm and what their perspectives of DSR are. Key theoretical concepts from social representations theory (SRT), such as 'anchoring...

  12. Representation Elements of Spatial Thinking

    Science.gov (United States)

    Fiantika, F. R.

    2017-04-01

    This paper aims to add a reference in revealing spatial thinking. There several definitions of spatial thinking but it is not easy to defining it. We can start to discuss the concept, its basic a forming representation. Initially, the five sense catch the natural phenomenon and forward it to memory for processing. Abstraction plays a role in processing information into a concept. There are two types of representation, namely internal representation and external representation. The internal representation is also known as mental representation; this representation is in the human mind. The external representation may include images, auditory and kinesthetic which can be used to describe, explain and communicate the structure, operation, the function of the object as well as relationships. There are two main elements, representations properties and object relationships. These elements play a role in forming a representation.

  13. Multiscale wavelet representations for mammographic feature analysis

    Science.gov (United States)

    Laine, Andrew F.; Song, Shuwu

    1992-12-01

    This paper introduces a novel approach for accomplishing mammographic feature analysis through multiresolution representations. We show that efficient (nonredundant) representations may be identified from digital mammography and used to enhance specific mammographic features within a continuum of scale space. The multiresolution decomposition of wavelet transforms provides a natural hierarchy in which to embed an interactive paradigm for accomplishing scale space feature analysis. Choosing wavelets (or analyzing functions) that are simultaneously localized in both space and frequency, results in a powerful methodology for image analysis. Multiresolution and orientation selectivity, known biological mechanisms in primate vision, are ingrained in wavelet representations and inspire the techniques presented in this paper. Our approach includes local analysis of complete multiscale representations. Mammograms are reconstructed from wavelet coefficients, enhanced by linear, exponential and constant weight functions localized in scale space. By improving the visualization of breast pathology we can improve the changes of early detection of breast cancers (improve quality) while requiring less time to evaluate mammograms for most patients (lower costs).

  14. Mobilities and Representations

    DEFF Research Database (Denmark)

    Thelle, Mikkel

    2017-01-01

    to consider how they and their peers are currently confronting representations of mobility. This is particularly timely given the growing academic focus on practices, material mediation, and nonrepresentational theories, as well as on bodily reactions, emotions, and feelings that, according to those theories......As the centerpiece of the eighth T2M yearbook, the following interview about representations of mobility signals a new and exciting focus area for Mobility in History. In future issues we hope to include reviews that grapple more with how mobilities have been imagined and represented in the arts......, literature, and film. Moreover, we hope the authors of future reviews will reflect on the ways they approached those representations. Such commentaries would provide valuable methodological insights, and we hope to begin that effort with this interview. We have asked four prominent mobility scholars...

  15. Memetics of representation

    Directory of Open Access Journals (Sweden)

    Roberto De Rubertis

    2012-06-01

    Full Text Available This article will discuss about the physiological genesis of representation and then it will illustrate the developments, especially in evolutionary perspective, and it will show how these are mainly a result of accidental circumstances, rather than of deliberate intention of improvement. In particular, it will be argue that the representation has behaved like a meme that has arrived to its own progressive evolution coming into symbiosis with the different cultures in which it has spread, and using in this activity human work “unconsciously”. Finally it will be shown how in this action the geometry is an element key, linked to representation both to construct images using graphics operations and to erect buildings using concrete operations.

  16. Post-representational cartography

    Directory of Open Access Journals (Sweden)

    Rob Kitchin

    2010-03-01

    Full Text Available Over the past decade there has been a move amongst critical cartographers to rethink maps from a post-representational perspective – that is, a vantage point that does not privilege representational modes of thinking (wherein maps are assumed to be mirrors of the world and automatically presumes the ontological security of a map as a map, but rather rethinks and destabilises such notions. This new theorisation extends beyond the earlier critiques of Brian Harley (1989 that argued maps were social constructions. For Harley a map still conveyed the truth of a landscape, albeit its message was bound within the ideological frame of its creator. He thus advocated a strategy of identifying the politics of representation within maps in order to circumnavigate them (to reveal the truth lurking underneath, with the ontology of cartographic practice remaining unquestioned.

  17. Introduction to computer data representation

    CERN Document Server

    Fenwick, Peter

    2014-01-01

    Introduction to Computer Data Representation introduces readers to the representation of data within computers. Starting from basic principles of number representation in computers, the book covers the representation of both integer and floating point numbers, and characters or text. It comprehensively explains the main techniques of computer arithmetic and logical manipulation. The book also features chapters covering the less usual topics of basic checksums and 'universal' or variable length representations for integers, with additional coverage of Gray Codes, BCD codes and logarithmic repre

  18. Representation Discovery using Harmonic Analysis

    CERN Document Server

    Mahadevan, Sridhar

    2008-01-01

    Representations are at the heart of artificial intelligence (AI). This book is devoted to the problem of representation discovery: how can an intelligent system construct representations from its experience? Representation discovery re-parameterizes the state space - prior to the application of information retrieval, machine learning, or optimization techniques - facilitating later inference processes by constructing new task-specific bases adapted to the state space geometry. This book presents a general approach to representation discovery using the framework of harmonic analysis, in particu

  19. Unitary Representations of Gauge Groups

    Science.gov (United States)

    Huerfano, Ruth Stella

    I generalize to the case of gauge groups over non-trivial principal bundles representations that I. M. Gelfand, M. I. Graev and A. M. Versik constructed for current groups. The gauge group of the principal G-bundle P over M, (G a Lie group with an euclidean structure, M a compact, connected and oriented manifold), as the smooth sections of the associated group bundle is presented and studied in chapter I. Chapter II describes the symmetric algebra associated to a Hilbert space, its Hilbert structure, a convenient exponential and a total set that later play a key role in the construction of the representation. Chapter III is concerned with the calculus needed to make the space of Lie algebra valued 1-forms a Gaussian L^2-space. This is accomplished by studying general projective systems of finitely measurable spaces and the corresponding systems of sigma -additive measures, all of these leading to the description of a promeasure, a concept modeled after Bourbaki and classical measure theory. In the case of a locally convex vector space E, the corresponding Fourier transform, family of characters and the existence of a promeasure for every quadratic form on E^' are established, so the Gaussian L^2-space associated to a real Hilbert space is constructed. Chapter III finishes by exhibiting the explicit Hilbert space isomorphism between the Gaussian L ^2-space associated to a real Hilbert space and the complexification of its symmetric algebra. In chapter IV taking as a Hilbert space H the L^2-space of the Lie algebra valued 1-forms on P, the gauge group acts on the motion group of H defining in an straight forward fashion the representation desired.

  20. Additive and polynomial representations

    CERN Document Server

    Krantz, David H; Suppes, Patrick

    1971-01-01

    Additive and Polynomial Representations deals with major representation theorems in which the qualitative structure is reflected as some polynomial function of one or more numerical functions defined on the basic entities. Examples are additive expressions of a single measure (such as the probability of disjoint events being the sum of their probabilities), and additive expressions of two measures (such as the logarithm of momentum being the sum of log mass and log velocity terms). The book describes the three basic procedures of fundamental measurement as the mathematical pivot, as the utiliz

  1. On the spinor representation

    Energy Technology Data Exchange (ETDEWEB)

    Hoff da Silva, J.M.; Rogerio, R.J.B. [Universidade Estadual Paulista, Departamento de Fisica e Quimica, Guaratingueta, SP (Brazil); Villalobos, C.H.C. [Universidade Estadual Paulista, Departamento de Fisica e Quimica, Guaratingueta, SP (Brazil); Universidade Federal Fluminense, Instituto de Fisica, Niteroi, RJ (Brazil); Rocha, Roldao da [Universidade Federal do ABC-UFABC, Centro de Matematica, Computacao e Cognicao, Santo Andre (Brazil)

    2017-07-15

    A systematic study of the spinor representation by means of the fermionic physical space is accomplished and implemented. The spinor representation space is shown to be constrained by the Fierz-Pauli-Kofink identities among the spinor bilinear covariants. A robust geometric and topological structure can be manifested from the spinor space, wherein the first and second homotopy groups play prominent roles on the underlying physical properties, associated to fermionic fields. The mapping that changes spinor fields classes is then exemplified, in an Einstein-Dirac system that provides the spacetime generated by a fermion. (orig.)

  2. Going beyond representational anthropology

    DEFF Research Database (Denmark)

    Winther, Ida Wentzel

    Going beyond representational anthropology: Re-presenting bodily, emotional and virtual practices in everyday life. Separated youngsters and families in Greenland Greenland is a huge island, with a total of four high-schools. Many youngsters (age 16-18) move far away from home in order to get...

  3. Reflection on Political Representation

    DEFF Research Database (Denmark)

    Kusche, Isabel

    2017-01-01

    This article compares how Members of Parliament in the United Kingdom and Ireland reflect on constituency service as an aspect of political representation. It differs from existing research on the constituency role of MPs in two regards. First, it approaches the question from a sociological viewp...

  4. Social representations about cancer

    Directory of Open Access Journals (Sweden)

    Andreja Cirila Škufca

    2003-09-01

    Full Text Available In this article we are presenting the results of the comparison study on social representations and causal attributions about cancer. We compared a breast cancer survivors group and control group without own experience of cancer of their own. Although social representations about cancer differ in each group, they are closely related to the concept of suffering, dying and death. We found differences in causal attribution of cancer. In both groups we found a category of risky behavior, which attributes a responsibility for a disease to an individual. Besides these factors we found predominate stress and psychological influences in cancer survivors group. On the other hand control group indicated factors outside the ones control e.g. heredity and environmental factors. Representations about a disease inside person's social space are important in co-shaping the individual process of coping with own disease. Since these representations are not always coherent with the knowledge of modern medicine their knowledge and appreciation in the course of treatment is of great value. We find the findingss of applied social psychology important as starting points in the therapeutic work with patients.

  5. The Problem of Representation

    Science.gov (United States)

    Tervo, Juuso

    2012-01-01

    In "Postphysical Vision: Art Education's Challenge in an Age of Globalized Aesthetics (AMondofesto)" (2008) and "Beyond Aesthetics: Returning Force and Truth to Art and Its Education" (2009), jan jagodzinski argued for politics that go "beyond" representation--a project that radically questions visual culture…

  6. Women and political representation.

    Science.gov (United States)

    Rathod, P B

    1999-01-01

    A remarkable progress in women's participation in politics throughout the world was witnessed in the final decade of the 20th century. According to the Inter-Parliamentary Union report, there were only eight countries with no women in their legislatures in 1998. The number of women ministers at the cabinet level worldwide doubled in a decade, and the number of countries without any women ministers dropped from 93 to 48 during 1987-96. However, this progress is far from satisfactory. Political representation of women, minorities, and other social groups is still inadequate. This may be due to a complex combination of socioeconomic, cultural, and institutional factors. The view that women's political participation increases with social and economic development is supported by data from the Nordic countries, where there are higher proportions of women legislators than in less developed countries. While better levels of socioeconomic development, having a women-friendly political culture, and higher literacy are considered favorable factors for women's increased political representation, adopting one of the proportional representation systems (such as a party-list system, a single transferable vote system, or a mixed proportional system with multi-member constituencies) is the single factor most responsible for the higher representation of women.

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

    Science.gov (United States)

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

    2018-03-01

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

  8. String-localized quantum fields and modular localization

    Energy Technology Data Exchange (ETDEWEB)

    Mund, J. [Juiz de Fora Univ., MG (Brazil). Dept. de Fisica; Schroer, B. [FU-Berlin, Berlin (Germany). Inst. fuer Theoretische Physik; Yngvason, J. [Erwin Schroedinger Institute for Mathematical Physics, Vienna (Austria)

    2005-12-15

    We study free, covariant, quantum (Bose) fields that are associated with irreducible representations of the Poincare group and localized in semi-infinite strings extending to spacelike infinity. Among these are fields that generate the irreducible representations of mass zero and infinite spin that are known to be incompatible with point-like localized fields. For the massive representation and the massless representations of finite helicity, all string-localized free fields can be written as an integral, along the string, of point-localized tensor or spinor fields. As a special case we discuss the string-localized vector fields associated with the point-like electromagnetic field and their relation to the axial gauge condition in the usual setting. (author)

  9. String-localized quantum fields and modular localization

    International Nuclear Information System (INIS)

    Mund, J.

    2005-12-01

    We study free, covariant, quantum (Bose) fields that are associated with irreducible representations of the Poincare group and localized in semi-infinite strings extending to spacelike infinity. Among these are fields that generate the irreducible representations of mass zero and infinite spin that are known to be incompatible with point-like localized fields. For the massive representation and the massless representations of finite helicity, all string-localized free fields can be written as an integral, along the string, of point-localized tensor or spinor fields. As a special case we discuss the string-localized vector fields associated with the point-like electromagnetic field and their relation to the axial gauge condition in the usual setting. (author)

  10. Standard model of knowledge representation

    Science.gov (United States)

    Yin, Wensheng

    2016-09-01

    Knowledge representation is the core of artificial intelligence research. Knowledge representation methods include predicate logic, semantic network, computer programming language, database, mathematical model, graphics language, natural language, etc. To establish the intrinsic link between various knowledge representation methods, a unified knowledge representation model is necessary. According to ontology, system theory, and control theory, a standard model of knowledge representation that reflects the change of the objective world is proposed. The model is composed of input, processing, and output. This knowledge representation method is not a contradiction to the traditional knowledge representation method. It can express knowledge in terms of multivariate and multidimensional. It can also express process knowledge, and at the same time, it has a strong ability to solve problems. In addition, the standard model of knowledge representation provides a way to solve problems of non-precision and inconsistent knowledge.

  11. Constructing visual representations

    DEFF Research Database (Denmark)

    Huron, Samuel; Jansen, Yvonne; Carpendale, Sheelagh

    2014-01-01

    tangible building blocks. We learned that all participants, most of whom had little experience in visualization authoring, were readily able to create and talk about their own visualizations. Based on our observations, we discuss participants’ actions during the development of their visual representations......The accessibility of infovis authoring tools to a wide audience has been identified as a major research challenge. A key task in the authoring process is the development of visual mappings. While the infovis community has long been deeply interested in finding effective visual mappings......, comparatively little attention has been placed on how people construct visual mappings. In this paper, we present the results of a study designed to shed light on how people transform data into visual representations. We asked people to create, update and explain their own information visualizations using only...

  12. Naturalising Representational Content

    Science.gov (United States)

    Shea, Nicholas

    2014-01-01

    This paper sets out a view about the explanatory role of representational content and advocates one approach to naturalising content – to giving a naturalistic account of what makes an entity a representation and in virtue of what it has the content it does. It argues for pluralism about the metaphysics of content and suggests that a good strategy is to ask the content question with respect to a variety of predictively successful information processing models in experimental psychology and cognitive neuroscience; and hence that data from psychology and cognitive neuroscience should play a greater role in theorising about the nature of content. Finally, the contours of the view are illustrated by drawing out and defending a surprising consequence: that individuation of vehicles of content is partly externalist. PMID:24563661

  13. Knowledge Representation and Ontologies

    Science.gov (United States)

    Grimm, Stephan

    Knowledge representation and reasoning aims at designing computer systems that reason about a machine-interpretable representation of the world. Knowledge-based systems have a computational model of some domain of interest in which symbols serve as surrogates for real world domain artefacts, such as physical objects, events, relationships, etc. [1]. The domain of interest can cover any part of the real world or any hypothetical system about which one desires to represent knowledge for com-putational purposes. A knowledge-based system maintains a knowledge base, which stores the symbols of the computational model in the form of statements about the domain, and it performs reasoning by manipulating these symbols. Applications can base their decisions on answers to domain-relevant questions posed to a knowledge base.

  14. Europe representations in textbooks

    OpenAIRE

    Brennetot , Arnaud

    2011-01-01

    This EuroBroadMap working paper presents an analysis of textbooks dealing with the representations of Europe and European Union. In most of these textbooks from secondary school, the teaching of the geography of Europe precedes the evocation of the EU. Europe is often depicted as a given object, reduced to a number of structural aspects (relief, climate, demography, traditional cultures, economic activities, etc.) whose only common point is their location within conventional boundaries. Such ...

  15. Non-Representational Theory

    DEFF Research Database (Denmark)

    Jensen, Ole B.

    2016-01-01

    Dette kapitel gennemgår den såkaldte ”Non-Representational Theory” (NRT), der primært er kendt fra den Angelsaksiske humangeografi, og som særligt er blevet fremført af den engelske geograf Nigel Thrift siden midten af 2000 årtiet. Da positionen ikke kan siges at være specielt homogen vil kapitlet...

  16. Harmonic Analysis and Group Representation

    CERN Document Server

    Figa-Talamanca, Alessandro

    2011-01-01

    This title includes: Lectures - A. Auslander, R. Tolimeri - Nilpotent groups and abelian varieties, M Cowling - Unitary and uniformly bounded representations of some simple Lie groups, M. Duflo - Construction de representations unitaires d'un groupe de Lie, R. Howe - On a notion of rank for unitary representations of the classical groups, V.S. Varadarajan - Eigenfunction expansions of semisimple Lie groups, and R. Zimmer - Ergodic theory, group representations and rigidity; and, Seminars - A. Koranyi - Some applications of Gelfand pairs in classical analysis.

  17. Functional representations for quantized fields

    International Nuclear Information System (INIS)

    Jackiw, R.

    1988-01-01

    This paper provides information on Representing transformations in quantum theory bosonic quantum field theories: Schrodinger Picture; Represnting Transformations in Bosonic Quantum Field Theory; Two-Dimensional Conformal Transformations, Schrodinger picture representation, Fock space representation, Inequivalent Schrodinger picture representations; Discussion, Self-Dual and Other Models; Field Theory in de Sitter Space. Fermionic Quantum Field Theories: Schroedinger Picture; Schrodinger Picture Representation for Two-Dimensional; Conformal Transformations; Fock Space Dynamics in the Schrodinger Picture; Fock Space Evaluation of Anomalous Current and Conformal Commutators

  18. Pioneers of representation theory

    CERN Document Server

    Curtis, Charles W

    1999-01-01

    The year 1897 was marked by two important mathematical events: the publication of the first paper on representations of finite groups by Ferdinand Georg Frobenius (1849-1917) and the appearance of the first treatise in English on the theory of finite groups by William Burnside (1852-1927). Burnside soon developed his own approach to representations of finite groups. In the next few years, working independently, Frobenius and Burnside explored the new subject and its applications to finite group theory. They were soon joined in this enterprise by Issai Schur (1875-1941) and some years later, by Richard Brauer (1901-1977). These mathematicians' pioneering research is the subject of this book. It presents an account of the early history of representation theory through an analysis of the published work of the principals and others with whom the principals' work was interwoven. Also included are biographical sketches and enough mathematics to enable readers to follow the development of the subject. An introductor...

  19. Categorification and higher representation theory

    CERN Document Server

    Beliakova, Anna

    2017-01-01

    The emergent mathematical philosophy of categorification is reshaping our view of modern mathematics by uncovering a hidden layer of structure in mathematics, revealing richer and more robust structures capable of describing more complex phenomena. Categorified representation theory, or higher representation theory, aims to understand a new level of structure present in representation theory. Rather than studying actions of algebras on vector spaces where algebra elements act by linear endomorphisms of the vector space, higher representation theory describes the structure present when algebras act on categories, with algebra elements acting by functors. The new level of structure in higher representation theory arises by studying the natural transformations between functors. This enhanced perspective brings into play a powerful new set of tools that deepens our understanding of traditional representation theory. This volume exhibits some of the current trends in higher representation theory and the diverse te...

  20. QED representation for the net of causal loops

    Science.gov (United States)

    Ciolli, Fabio; Ruzzi, Giuseppe; Vasselli, Ezio

    2015-06-01

    The present work tackles the existence of local gauge symmetries in the setting of Algebraic Quantum Field Theory (AQFT). The net of causal loops, previously introduced by the authors, is a model independent construction of a covariant net of local C*-algebras on any 4-dimensional globally hyperbolic space-time, aimed to capture structural properties of any reasonable quantum gauge theory. Representations of this net can be described by causal and covariant connection systems, and local gauge transformations arise as maps between equivalent connection systems. The present paper completes these abstract results, realizing QED as a representation of the net of causal loops in Minkowski space-time. More precisely, we map the quantum electromagnetic field Fμν, not free in general, into a representation of the net of causal loops and show that the corresponding connection system and the local gauge transformations find a counterpart in terms of Fμν.

  1. Quantum optical predictions in Q representation for Bell's type experiments

    International Nuclear Information System (INIS)

    Ferrero, M.; Marshall, T.W.

    1991-01-01

    Using the Q representation, the authors study the disagreement between quantum optical formalism and local realism and they show that the phenomenon of enhancement, first revealed by the local realist analysis, could receive a simple explanation if they use this particular version of the quantum formalism. Nevertheless, some fundamental difficulties remain

  2. Representation of the Divine

    DEFF Research Database (Denmark)

    Loddegaard, Anne

    2012-01-01

    out of place in a novel belonging to the serious combat literature of the Catholic Revival, and the direct representation of the supernatural is also surprising because previous Catholic Revival novelists, such as Léon Bloy and Karl-Joris Huysmans, maintain a realistic, non-magical world and deal...... Satan episode in Under Satan’s Sun is neither a break with the seriousness nor with the realism of the Catholic novel. On the basis of Tvetan Todorov’s definition of the traditional fantastic tale, the analysis shows that only the beginning of the fantastic episode follows Todorov’s definition...

  3. Representation of the Divine

    DEFF Research Database (Denmark)

    Loddegaard, Anne

    2009-01-01

    out of place in a novel belonging to the serious combat literature of the Catholic Revival, and the direct representation of the supernatural is also surprising because previous Catholic Revival novelists, such as Léon Bloy and Karl-Joris Huysmans, maintain a realistic, non-magical world and deal...... Satan episode in Under Satan’s Sun is neither a break with the seriousness nor with the realism of the Catholic novel. On the basis of Tvetan Todorov’s definition of the traditional fantastic tale, the analysis shows that only the beginning of the fantastic episode follows Todorov’s definition...

  4. Representations of commonsense knowledge

    CERN Document Server

    Davis, Ernest

    1990-01-01

    Representations of Commonsense Knowledge provides a rich language for expressing commonsense knowledge and inference techniques for carrying out commonsense knowledge. This book provides a survey of the research on commonsense knowledge.Organized into 10 chapters, this book begins with an overview of the basic ideas on artificial intelligence commonsense reasoning. This text then examines the structure of logic, which is roughly analogous to that of a programming language. Other chapters describe how rules of universal validity can be applied to facts known with absolute certainty to deduce ot

  5. Between Representation and Eternity

    DEFF Research Database (Denmark)

    Atzbach, Rainer

    2016-01-01

    This paper seeks to explore how prayer and praying practice are reflected in archaeological sources. Apart from objects directly involved in the personal act of praying, such as rosaries and praying books, churches and religious foundations played a major role in the medieval system of intercession....... At death, an indi- vidual’s corpse and burial primarily reflect the social act of representation during the funeral. The position of the arms, which have incorrectly been used as a chronological tool in Scandinavia, may indicate an evolution from a more collective act of prayer up to the eleventh century...

  6. Refinement of Representation Theorems for Context-Free Languages

    Science.gov (United States)

    Fujioka, Kaoru

    In this paper, we obtain some refinement of representation theorems for context-free languages by using Dyck languages, insertion systems, strictly locally testable languages, and morphisms. For instance, we improved the Chomsky-Schützenberger representation theorem and show that each context-free language L can be represented in the form L = h (D ∩ R), where D is a Dyck language, R is a strictly 3-testable language, and h is a morphism. A similar representation for context-free languages can be obtained, using insertion systems of weight (3, 0) and strictly 4-testable languages.

  7. Diffeomorphism Group Representations in Relativistic Quantum Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    Goldin, Gerald A. [Rutgers Univ., Piscataway, NJ (United States); Sharp, David H. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-12-20

    We explore the role played by the di eomorphism group and its unitary representations in relativistic quantum eld theory. From the quantum kinematics of particles described by representations of the di eomorphism group of a space-like surface in an inertial reference frame, we reconstruct the local relativistic neutral scalar eld in the Fock representation. An explicit expression for the free Hamiltonian is obtained in terms of the Lie algebra generators (mass and momentum densities). We suggest that this approach can be generalized to elds whose quanta are spatially extended objects.

  8. Graph Regularized Auto-Encoders for Image Representation.

    Science.gov (United States)

    Yiyi Liao; Yue Wang; Yong Liu

    2017-06-01

    Image representation has been intensively explored in the domain of computer vision for its significant influence on the relative tasks such as image clustering and classification. It is valuable to learn a low-dimensional representation of an image which preserves its inherent information from the original image space. At the perspective of manifold learning, this is implemented with the local invariant idea to capture the intrinsic low-dimensional manifold embedded in the high-dimensional input space. Inspired by the recent successes of deep architectures, we propose a local invariant deep nonlinear mapping algorithm, called graph regularized auto-encoder (GAE). With the graph regularization, the proposed method preserves the local connectivity from the original image space to the representation space, while the stacked auto-encoders provide explicit encoding model for fast inference and powerful expressive capacity for complex modeling. Theoretical analysis shows that the graph regularizer penalizes the weighted Frobenius norm of the Jacobian matrix of the encoder mapping, where the weight matrix captures the local property in the input space. Furthermore, the underlying effects on the hidden representation space are revealed, providing insightful explanation to the advantage of the proposed method. Finally, the experimental results on both clustering and classification tasks demonstrate the effectiveness of our GAE as well as the correctness of the proposed theoretical analysis, and it also suggests that GAE is a superior solution to the current deep representation learning techniques comparing with variant auto-encoders and existing local invariant methods.

  9. Social Representations of Intelligence

    Directory of Open Access Journals (Sweden)

    Elena Zubieta

    2016-02-01

    Full Text Available The article stresses the relationship between Explicit and Implicit theories of Intelligence. Following the line of common sense epistemology and the theory of Social Representations, a study was carried out in order to analyze naive’s explanations about Intelligence Definitions. Based on Mugny & Carugati (1989 research, a self-administered questionnaire was designed and filled in by 286 subjects. Results are congruent with the main hyphotesis postulated: A general overlap between explicit and implicit theories showed up. According to the results Intelligence appears as both, a social attribute related to social adaptation and as a concept defined in relation with contextual variables similar to expert’s current discourses. Nevertheless, conceptions based on “gifted ideology” still are present stressing the main axes of Intelligence debate: biological and sociological determinism. In the same sense, unfamiliarity and social identity are reaffirmed as organizing principles of social representation. The distance with the object -measured as the belief in intelligence differences as a solve/non solve problem- and the level of implication with the topic -teachers/no teachers- appear as discriminating elements at the moment of supporting specific dimensions. 

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

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard

    1997-01-01

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

  11. Multiple-scattering theory with a truncated basis set

    International Nuclear Information System (INIS)

    Zhang, X.; Butler, W.H.

    1992-01-01

    Multiple-scattering theory (MST) is an extremely efficient technique for calculating the electronic structure of an assembly of atoms. The wave function in MST is expanded in terms of spherical waves centered on each atom and indexed by their orbital and azimuthal quantum numbers, l and m. The secular equation which determines the characteristic energies can be truncated at a value of the orbital angular momentum l max , for which the higher angular momentum phase shifts, δ l (l>l max ), are sufficiently small. Generally, the wave-function coefficients which are calculated from the secular equation are also truncated at l max . Here we point out that this truncation of the wave function is not necessary and is in fact inconsistent with the truncation of the secular equation. A consistent procedure is described in which the states with higher orbital angular momenta are retained but with their phase shifts set to zero. We show that this treatment gives smooth, continuous, and correctly normalized wave functions and that the total charge density calculated from the corresponding Green function agrees with the Lloyd formula result. We also show that this augmented wave function can be written as a linear combination of Andersen's muffin-tin orbitals in the case of muffin-tin potentials, and can be used to generalize the muffin-tin orbital idea to full-cell potentals

  12. The Media Representations of Police Image

    Directory of Open Access Journals (Sweden)

    Wayne W. L. Chan

    2015-09-01

    Full Text Available The Hong Kong Police Force has undergone one of its biggest challenges in the Occupy Movement that emerged in the last year. Despite the sheer complexity of the police roles, we know little about its representations in the media coverage, and even less about the extent to which the imagery impacts of police acting as peacekeepers would have been made upon the images of police acting as crime fighters. Against this background, this empirical research aims to investigate the police image and its relation to the police’s specifically categorized duties in Hong Kong. The content analysis of local newspaper accounts is used as the research method. It is found that there would be generally negative media representations of police in the order-maintenance work whereas the police images in the crime-fighting duties could still remain positive. The reasons for these findings and their implications for the conceptions of the police role are discussed.

  13. Parental representations of transsexuals.

    Science.gov (United States)

    Parker, G; Barr, R

    1982-06-01

    The parental representations of 30 male-to-female transsexuals were rated using a measure of fundamental parental dimensions and shown to be of acceptable validity as a measure both of perceived and actual parental characteristics. Scores on that measure were compared separately against scores returned by matched male and female controls. The transsexuals did not differ from the male controls in their scoring of their mothers but did score their fathers as less caring and more overprotective. These differences were weaker for the comparisons made against the female controls. Item analyses suggested that the greater paternal "overprotection" experienced by transsexuals was due to their fathers being perceived as offering less encouragement to their sons' independence and autonomy. Several interpretations of the findings are considered.

  14. Computer aided surface representation

    Energy Technology Data Exchange (ETDEWEB)

    Barnhill, R.E.

    1990-02-19

    The central research problem of this project is the effective representation, computation, and display of surfaces interpolating to information in three or more dimensions. If the given information is located on another surface, then the problem is to construct a surface defined on a surface''. Sometimes properties of an already defined surface are desired, which is geometry processing''. Visualization of multivariate surfaces is possible by means of contouring higher dimensional surfaces. These problems and more are discussed below. The broad sweep from constructive mathematics through computational algorithms to computer graphics illustrations is utilized in this research. The breadth and depth of this research activity makes this research project unique.

  15. The representation of neutron polarization

    International Nuclear Information System (INIS)

    Byrne, J.

    1979-01-01

    Neutron beam polarization representation is discussed under the headings; transfer matrices, coherent parity violation for neutrons, neutron spin rotation in helical magnetic fields, polarization and interference. (UK)

  16. Sinusoidal Representation of Acoustic Signals

    Science.gov (United States)

    Honda, Masaaki

    Sinusoidal representation of acoustic signals has been an important tool in speech and music processing like signal analysis, synthesis and time scale or pitch modifications. It can be applicable to arbitrary signals, which is an important advantage over other signal representations like physical modeling of acoustic signals. In sinusoidal representation, acoustic signals are composed as sums of sinusoid (sine wave) with different amplitudes, frequencies and phases, which is based on the timedependent short-time Fourier transform (STFT). This article describes the principles of acoustic signal analysis/synthesis based on a sinusoid representation with focus on sine waves with rapidly varying frequency.

  17. Geometric phases and hidden local gauge symmetry

    International Nuclear Information System (INIS)

    Fujikawa, Kazuo

    2005-01-01

    The analysis of geometric phases associated with level crossing is reduced to the familiar diagonalization of the Hamiltonian in the second quantized formulation. A hidden local gauge symmetry, which is associated with the arbitrariness of the phase choice of a complete orthonormal basis set, becomes explicit in this formulation (in particular, in the adiabatic approximation) and specifies physical observables. The choice of a basis set which specifies the coordinate in the functional space is arbitrary in the second quantization, and a subclass of coordinate transformations, which keeps the form of the action invariant, is recognized as the gauge symmetry. We discuss the implications of this hidden local gauge symmetry in detail by analyzing geometric phases for cyclic and noncyclic evolutions. It is shown that the hidden local symmetry provides a basic concept alternative to the notion of holonomy to analyze geometric phases and that the analysis based on the hidden local gauge symmetry leads to results consistent with the general prescription of Pancharatnam. We however note an important difference between the geometric phases for cyclic and noncyclic evolutions. We also explain a basic difference between our hidden local gauge symmetry and a gauge symmetry (or equivalence class) used by Aharonov and Anandan in their definition of generalized geometric phases

  18. Congruence properties of induced representations

    DEFF Research Database (Denmark)

    Mayer, Dieter; Momeni, Arash; Venkov, Alexei

    In this paper we study representations of the projective modular group induced from the Hecke congruence group of level 4 with Selberg's character. We show that the well known congruence properties of Selberg's character are equivalent to the congruence properties of the induced representations...

  19. Factorial representations of path groups

    International Nuclear Information System (INIS)

    Albeverio, S.; Hoegh-Krohn, R.; Testard, D.; Vershik, A.

    1983-11-01

    We give the reduction of the energy representation of the group of mappings from I = [ 0,1 ], S 1 , IRsub(+) or IR into a compact semi simple Lie group G. For G = SU(2) we prove the factoriality of the representation, which is of type III in the case I = IR

  20. Using Integer Manipulatives: Representational Determinism

    Science.gov (United States)

    Bossé, Michael J.; Lynch-Davis, Kathleen; Adu-Gyamfi, Kwaku; Chandler, Kayla

    2016-01-01

    Teachers and students commonly use various concrete representations during mathematical instruction. These representations can be utilized to help students understand mathematical concepts and processes, increase flexibility of thinking, facilitate problem solving, and reduce anxiety while doing mathematics. Unfortunately, the manner in which some…

  1. Knowledge Representation: A Brief Review.

    Science.gov (United States)

    Vickery, B. C.

    1986-01-01

    Reviews different structures and techniques of knowledge representation: structure of database records and files, data structures in computer programming, syntatic and semantic structure of natural language, knowledge representation in artificial intelligence, and models of human memory. A prototype expert system that makes use of some of these…

  2. International agreements on commercial representation

    OpenAIRE

    Slanař, Jan

    2014-01-01

    The purpose of the thesis is to describe the possibilities for fixing the position of a company in the market through contracts for commercial representation with a focus to finding legal and economic impact on the company that contracted for exclusive representation.

  3. Scientific Representation and Science Learning

    Science.gov (United States)

    Matta, Corrado

    2014-01-01

    In this article I examine three examples of philosophical theories of scientific representation with the aim of assessing which of these is a good candidate for a philosophical theory of scientific representation in science learning. The three candidate theories are Giere's intentional approach, Suárez's inferential approach and Lynch and…

  4. A generalized wavelet extrema representation

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Jian; Lades, M.

    1995-10-01

    The wavelet extrema representation originated by Stephane Mallat is a unique framework for low-level and intermediate-level (feature) processing. In this paper, we present a new form of wavelet extrema representation generalizing Mallat`s original work. The generalized wavelet extrema representation is a feature-based multiscale representation. For a particular choice of wavelet, our scheme can be interpreted as representing a signal or image by its edges, and peaks and valleys at multiple scales. Such a representation is shown to be stable -- the original signal or image can be reconstructed with very good quality. It is further shown that a signal or image can be modeled as piecewise monotonic, with all turning points between monotonic segments given by the wavelet extrema. A new projection operator is introduced to enforce piecewise inonotonicity of a signal in its reconstruction. This leads to an enhancement to previously developed algorithms in preventing artifacts in reconstructed signal.

  5. Multiple representations in physics education

    CERN Document Server

    Duit, Reinders; Fischer, Hans E

    2017-01-01

    This volume is important because despite various external representations, such as analogies, metaphors, and visualizations being commonly used by physics teachers, educators and researchers, the notion of using the pedagogical functions of multiple representations to support teaching and learning is still a gap in physics education. The research presented in the three sections of the book is introduced by descriptions of various psychological theories that are applied in different ways for designing physics teaching and learning in classroom settings. The following chapters of the book illustrate teaching and learning with respect to applying specific physics multiple representations in different levels of the education system and in different physics topics using analogies and models, different modes, and in reasoning and representational competence. When multiple representations are used in physics for teaching, the expectation is that they should be successful. To ensure this is the case, the implementati...

  6. Islam and Media Representations

    Directory of Open Access Journals (Sweden)

    Mohamed Bensalah

    2006-04-01

    Full Text Available For the author of this article, the media’s treatment of Islam has raised numerous polymorphous questions and debates. Reactivated by the great scares of current events, the issue, though an ancient one, calls many things into question. By way of introduction, the author tries to analyse the complex processes of elaboration and perception of the representations that have prevailed during the past century. In referring to the semantic decoding of the abundant colonial literature and iconography, the author strives to translate the extreme xenophobic tensions and the identity crystallisations associated with the current media orchestration of Islam, both in theWest and the East. He then evokes the excesses of the media that are found at the origin of many amalgams wisely maintained between Islam, Islamism and Islamic terrorism, underscoring their duplicity and their willingness to put themselves, consciously, in service to deceivers and directors of awareness, who are very active at the heart of the politico-media sphere. After levelling a severe accusation against the harmful drifts of the media, especially in times of crisis and war, the author concludes by asserting that these tools of communication, once they are freed of their masks and invective apparatuses, can be re-appropriated by new words and bya true communication between peoples and cultures.

  7. Chemical thermodynamic representation of

    International Nuclear Information System (INIS)

    Lindemer, T.B.; Besmann, T.M.

    1984-01-01

    The entire data base for the dependence of the nonstoichiometry, x, on temperature and chemical potential of oxygen (oxygen potential) was retrieved from the literature and represented. This data base was interpreted by least-squares analysis using equations derived from the classical thermodynamic theory for the solid solution of a solute in a solvent. For hyperstoichiometric oxide at oxygen potentials more positive than -266700 + 16.5T kJ/mol, the data were best represented by a [UO 2 ]-[U 3 O 7 ] solution. For O/U ratios above 2 and oxygen potentials below this boundary, a [UO 2 ]-[U 2 O 4 . 5 ] solution represented the data. The data were represented by a [UO 2 ]-[U 1 / 3 ] solution. The resulting equations represent the experimental ln(PO 2 ) - ln(x) behavior and can be used in thermodynamic calculations to predict phase boundary compositions consistent with the literature. Collectively, the present analysis permits a mathematical representation of the behavior of the total data base

  8. Wigner's Symmetry Representation Theorem

    Indian Academy of Sciences (India)

    IAS Admin

    At the Heart of Quantum Field Theory! Aritra Kr. ... principle of symmetry was not held as something very fundamental ... principle of local symmetry: the laws of physics are invariant un- .... Next, we would show that different coefficients of a state ...

  9. Functional relationship between cognitive representations of movement directions and visuomotor adaptation performance.

    Science.gov (United States)

    Lex, Heiko; Weigelt, Matthias; Knoblauch, Andreas; Schack, Thomas

    2012-12-01

    The aim of our study was to explore whether or not different types of learners in a sensorimotor task possess characteristically different cognitive representations. Participants' sensorimotor adaptation performance was measured with a pointing paradigm which used a distortion of the visual feedback in terms of a left-right reversal. The structure of cognitive representations was assessed using a newly established experimental method, the Cognitive Measurement of Represented Directions. A post hoc analysis revealed inter-individual differences in participants' adaptation performance, and three different skill levels (skilled, average, and poor adapters) have been defined. These differences in performance were correlated with the structure of participants' cognitive representations of movement directions. Analysis of these cognitive representations revealed performance advantages for participants possessing a global cognitive representation of movement directions (aligned to cardinal movement axes), rather than a local representation (aligned to each neighboring direction). Our findings are evidence that cognitive representation structures play a functional role in adaptation performance.

  10. LPS: a rule-based, schema-oriented knowledge representation system

    Energy Technology Data Exchange (ETDEWEB)

    Anzai, Y; Mitsuya, Y; Nakajima, S; Ura, S

    1981-01-01

    A new knowledge representation system called LPS is presented. The global control structure of LPS is rule-based, but the local representational structure is schema-oriented. The present version of LPS was designed to increase the understandability of representation while keeping time efficiency reasonable. Pattern matching through slot-networks and meta-actions from among the implemented facilities of LPS, are especially described in detail. 7 references.

  11. Vietnamese Document Representation and Classification

    Science.gov (United States)

    Nguyen, Giang-Son; Gao, Xiaoying; Andreae, Peter

    Vietnamese is very different from English and little research has been done on Vietnamese document classification, or indeed, on any kind of Vietnamese language processing, and only a few small corpora are available for research. We created a large Vietnamese text corpus with about 18000 documents, and manually classified them based on different criteria such as topics and styles, giving several classification tasks of different difficulty levels. This paper introduces a new syllable-based document representation at the morphological level of the language for efficient classification. We tested the representation on our corpus with different classification tasks using six classification algorithms and two feature selection techniques. Our experiments show that the new representation is effective for Vietnamese categorization, and suggest that best performance can be achieved using syllable-pair document representation, an SVM with a polynomial kernel as the learning algorithm, and using Information gain and an external dictionary for feature selection.

  12. Number theory via Representation theory

    Indian Academy of Sciences (India)

    2014-11-09

    Number theory via Representation theory. Eknath Ghate. November 9, 2014. Eightieth Annual Meeting, Chennai. Indian Academy of Sciences1. 1. This is a non-technical 20 minute talk intended for a general Academy audience.

  13. (Self)-representations on youtube

    DEFF Research Database (Denmark)

    Simonsen, Thomas Mosebo

    This paper examines forms of self-representation on YouTube with specific focus on Vlogs (Video blogs). The analytical scope of the paper is on how User-generated Content on YouTube initiates a certain kind of audiovisual representation and a particular interpretation of reality that can...... be distinguished within Vlogs. This will be analysed through selected case studies taken from a representative sample of empirically based observations of YouTube videos. The analysis includes a focus on how certain forms of representation can be identified as representations of the self (Turkle 1995, Scannell...... 1996, Walker 2005) and further how these forms must be comprehended within a context of technological constrains, institutional structures and social as well as economical practices on YouTube (Burgess and Green 2009, Van Dijck 2009). It is argued that these different contexts play a vital part...

  14. Semantic Knowledge Representation (SKR) API

    Data.gov (United States)

    U.S. Department of Health & Human Services — The SKR Project was initiated at NLM in order to develop programs to provide usable semantic representation of biomedical free text by building on resources...

  15. Solitons and theory of representations

    International Nuclear Information System (INIS)

    Kulish, P.P.

    1985-01-01

    Problems on the theory of group representations finding application in constructing the quantum variant of the inverse scattering problem are discussed. The multicomponent nonlinear Shroedinger equation is considered as a main example of nonlinear evolution equations (NEE)

  16. Computer representation of molecular surfaces

    International Nuclear Information System (INIS)

    Max, N.L.

    1981-01-01

    This review article surveys recent work on computer representation of molecular surfaces. Several different algorithms are discussed for producing vector or raster drawings of space-filling models formed as the union of spheres. Other smoother surfaces are also considered

  17. Paired structures in knowledge representation

    DEFF Research Database (Denmark)

    Montero, J.; Bustince, H.; Franco de los Ríos, Camilo

    2016-01-01

    In this position paper we propose a consistent and unifying view to all those basic knowledge representation models that are based on the existence of two somehow opposite fuzzy concepts. A number of these basic models can be found in fuzzy logic and multi-valued logic literature. Here...... of the relationships between several existing knowledge representation formalisms, providing a basis from which more expressive models can be later developed....

  18. Functional representations of integrable hierarchies

    International Nuclear Information System (INIS)

    Dimakis, Aristophanes; Mueller-Hoissen, Folkert

    2006-01-01

    We consider a general framework for integrable hierarchies in Lax form and derive certain universal equations from which 'functional representations' of particular hierarchies (such as KP, discrete KP, mKP, AKNS), i.e. formulations in terms of functional equations, are systematically and quite easily obtained. The formalism genuinely applies to hierarchies where the dependent variables live in a noncommutative (typically matrix) algebra. The obtained functional representations can be understood as 'noncommutative' analogues of 'Fay identities' for the KP hierarchy

  19. Local density approach to surfaces and adsorbed layers

    International Nuclear Information System (INIS)

    Wimmer, E.; Freeman, A.J.; Weinert, M.

    1986-01-01

    The authors show that the local density problem for the thin film geometry can be solved with high accuracy by employing the all-electron full-potential linearized augmented-plane-wave method. This is achieved by removing all shape approximations in the charge density and the potential and by using a highly flexible variational basis set. Also demonstrated is the fact that for a graphite monolayer, local density total energies give excellent descriptions of equilibrium geometries and discuss the overestimation of local-density cohesive energies due to an incomplete treatment of correlation effects in the free atom

  20. Supervised Filter Learning for Representation Based Face Recognition.

    Directory of Open Access Journals (Sweden)

    Chao Bi

    Full Text Available Representation based classification methods, such as Sparse Representation Classification (SRC and Linear Regression Classification (LRC have been developed for face recognition problem successfully. However, most of these methods use the original face images without any preprocessing for recognition. Thus, their performances may be affected by some problematic factors (such as illumination and expression variances in the face images. In order to overcome this limitation, a novel supervised filter learning algorithm is proposed for representation based face recognition in this paper. The underlying idea of our algorithm is to learn a filter so that the within-class representation residuals of the faces' Local Binary Pattern (LBP features are minimized and the between-class representation residuals of the faces' LBP features are maximized. Therefore, the LBP features of filtered face images are more discriminative for representation based classifiers. Furthermore, we also extend our algorithm for heterogeneous face recognition problem. Extensive experiments are carried out on five databases and the experimental results verify the efficacy of the proposed algorithm.

  1. Evolved Representation and Computational Creativity

    Directory of Open Access Journals (Sweden)

    Ashraf Fouad Hafez Ismail

    2001-01-01

    Full Text Available Advances in science and technology have influenced designing activity in architecture throughout its history. Observing the fundamental changes to architectural designing due to the substantial influences of the advent of the computing era, we now witness our design environment gradually changing from conventional pencil and paper to digital multi-media. Although designing is considered to be a unique human activity, there has always been a great dependency on design aid tools. One of the greatest aids to architectural design, amongst the many conventional and widely accepted computational tools, is the computer-aided object modeling and rendering tool, commonly known as a CAD package. But even though conventional modeling tools have provided designers with fast and precise object handling capabilities that were not available in the pencil-and-paper age, they normally show weaknesses and limitations in covering the whole design process.In any kind of design activity, the design worked on has to be represented in some way. For a human designer, designs are for example represented using models, drawings, or verbal descriptions. If a computer is used for design work, designs are usually represented by groups of pixels (paintbrush programs, lines and shapes (general-purpose CAD programs or higher-level objects like ‘walls’ and ‘rooms’ (purpose-specific CAD programs.A human designer usually has a large number of representations available, and can use the representation most suitable for what he or she is working on. Humans can also introduce new representations and thereby represent objects that are not part of the world they experience with their sensory organs, for example vector representations of four and five dimensional objects. In design computing on the other hand, the representation or representations used have to be explicitly defined. Many different representations have been suggested, often optimized for specific design domains

  2. Public natures: social representations of nature and local practices

    NARCIS (Netherlands)

    Buijs, A.E.

    2009-01-01

    De waarde van de natuur bestaat voor ecologen vooral uit het behoud van kwetsbare ecosystemen, en zij gebruiken daarbij termen als ‘habitats’ of ‘rode-lijstsoorten’. Deze moeten beschermd of uitgebreid worden en moeten zich autonoom kunnen ontwikkelen. Uit de studie van Buijs blijkt o.a. dat

  3. On Behavioral Equivalence of Rational Representations

    NARCIS (Netherlands)

    Trentelman, Harry L.; Willems, JC; Hara, S; Ohta, Y; Fujioka, H

    2010-01-01

    This article deals with the equivalence of representations of behaviors of linear differential systems In general. the behavior of a given linear differential system has many different representations. In this paper we restrict ourselves to kernel representations and image representations Two kernel

  4. On Representation in Information Theory

    Directory of Open Access Journals (Sweden)

    Joseph E. Brenner

    2011-09-01

    Full Text Available Semiotics is widely applied in theories of information. Following the original triadic characterization of reality by Peirce, the linguistic processes involved in information—production, transmission, reception, and understanding—would all appear to be interpretable in terms of signs and their relations to their objects. Perhaps the most important of these relations is that of the representation-one, entity, standing for or representing some other. For example, an index—one of the three major kinds of signs—is said to represent something by being directly related to its object. My position, however, is that the concept of symbolic representations having such roles in information, as intermediaries, is fraught with the same difficulties as in representational theories of mind. I have proposed an extension of logic to complex real phenomena, including mind and information (Logic in Reality; LIR, most recently at the 4th International Conference on the Foundations of Information Science (Beijing, August, 2010. LIR provides explanations for the evolution of complex processes, including information, that do not require any entities other than the processes themselves. In this paper, I discuss the limitations of the standard relation of representation. I argue that more realistic pictures of informational systems can be provided by reference to information as an energetic process, following the categorial ontology of LIR. This approach enables naïve, anti-realist conceptions of anti-representationalism to be avoided, and enables an approach to both information and meaning in the same novel logical framework.

  5. Social representations of female orgasm.

    Science.gov (United States)

    Lavie-Ajayi, Maya; Joffe, Hélène

    2009-01-01

    This study examines women's social representations of female orgasm. Fifty semi-structured interviews were conducted with British women. The data were thematically analysed and compared with the content of female orgasm-related writing in two women's magazines over a 30-year period. The results indicate that orgasm is deemed the goal of sex with emphasis on its physiological dimension. However, the women and the magazines graft onto this scientifically driven representation the importance of relational and emotive aspects of orgasm. For the women, particularly those who experience themselves as having problems with orgasm, the scientifically driven representations induce feelings of failure, but are also resisted. The findings highlight the role played by the social context in women's subjective experience of their sexual health.

  6. An introduction to quiver representations

    CERN Document Server

    Derksen, Harm

    2017-01-01

    This book is an introduction to the representation theory of quivers and finite dimensional algebras. It gives a thorough and modern treatment of the algebraic approach based on Auslander-Reiten theory as well as the approach based on geometric invariant theory. The material in the opening chapters is developed starting slowly with topics such as homological algebra, Morita equivalence, and Gabriel's theorem. Next, the book presents Auslander-Reiten theory, including almost split sequences and the Auslander-Reiten transform, and gives a proof of Kac's generalization of Gabriel's theorem. Once this basic material is established, the book goes on with developing the geometric invariant theory of quiver representations. The book features the exposition of the saturation theorem for semi-invariants of quiver representations and its application to Littlewood-Richardson coefficients. In the final chapters, the book exposes tilting modules, exceptional sequences and a connection to cluster categories. The book is su...

  7. Preon representations and composite models

    International Nuclear Information System (INIS)

    Kang, Kyungsik

    1982-01-01

    This is a brief report on the preon models which are investigated by In-Gyu Koh, A. N. Schellekens and myself and based on complex, anomaly-free and asymptotically free representations of SU(3) to SU(8), SO(4N+2) and E 6 with no more than two different preons. Complete list of the representations that are complex anomaly-free and asymptotically free has been given by E. Eichten, I.-G. Koh and myself. The assumptions made about the ground state composites and the role of Fermi statistics to determine the metaflavor wave functions are discussed in some detail. We explain the method of decompositions of tensor products with definite permutation properties which has been developed for this purpose by I.-G. Koh, A.N. Schellekens and myself. An example based on an anomaly-free representation of the confining metacolor group SU(5) is discussed

  8. Representational constraints on children's suggestibility.

    Science.gov (United States)

    Ceci, Stephen J; Papierno, Paul B; Kulkofsky, Sarah

    2007-06-01

    In a multistage experiment, twelve 4- and 9-year-old children participated in a triad rating task. Their ratings were mapped with multidimensional scaling, from which euclidean distances were computed to operationalize semantic distance between items in target pairs. These children and age-mates then participated in an experiment that employed these target pairs in a story, which was followed by a misinformation manipulation. Analyses linked individual and developmental differences in suggestibility to children's representations of the target items. Semantic proximity was a strong predictor of differences in suggestibility: The closer a suggested distractor was to the original item's representation, the greater was the distractor's suggestive influence. The triad participants' semantic proximity subsequently served as the basis for correctly predicting memory performance in the larger group. Semantic proximity enabled a priori counterintuitive predictions of reverse age-related trends to be confirmed whenever the distance between representations of items in a target pair was greater for younger than for older children.

  9. Digital models for architectonical representation

    Directory of Open Access Journals (Sweden)

    Stefano Brusaporci

    2011-12-01

    Full Text Available Digital instruments and technologies enrich architectonical representation and communication opportunities. Computer graphics is organized according the two phases of visualization and construction, that is modeling and rendering, structuring dichotomy of software technologies. Visualization modalities give different kinds of representations of the same 3D model and instruments produce a separation between drawing and image’s creation. Reverse modeling can be related to a synthesis process, ‘direct modeling’ follows an analytic procedure. The difference between interactive and not interactive applications is connected to the possibilities offered by informatics instruments, and relates to modeling and rendering. At the same time the word ‘model’ describes different phenomenon (i.e. files: mathematical model of the building and of the scene; raster representation and post-processing model. All these correlated different models constitute the architectonical interpretative model, that is a simulation of reality made by the model for improving the knowledge.

  10. Vivid Representations and Their Effects

    Directory of Open Access Journals (Sweden)

    Kengo Miyazono

    2018-04-01

    Full Text Available Sinhababu’s Humean Nature contains many interesting and important ideas, but in this short commentary I focus on the idea of vivid representations. Sinhababu inherits his idea of vivid representations from Hume’s discussions, in particular his discussion of calm and violent passions. I am sympathetic to the idea of developing Hume’s insight that has been largely neglected by philosophers. I believe that Sinhababu and Hume are on the right track. What I do in this short commentary is to raise some questions about the details. The aim of asking these questions is not to challenge Sinhababu’s proposal (at least his main ideas, but rather to point at some interesting issues arising out of his proposal. The questions are about (1 the nature of vividness, (2 the effects of vivid representations, and (3 Sinhababu’s account of alief cases.

  11. (Self)-representations on youtube

    OpenAIRE

    Simonsen, Thomas Mosebo

    2011-01-01

    This paper examines forms of self-representation on YouTube with specific focus on Vlogs (Video blogs). The analytical scope of the paper is on how User-generated Content on YouTube initiates a certain kind of audiovisual representation and a particular interpretation of reality that can be distinguished within Vlogs. This will be analysed through selected case studies taken from a representative sample of empirically based observations of YouTube videos. The analysis includes a focus on how ...

  12. Concepts, ontologies, and knowledge representation

    CERN Document Server

    Jakus, Grega; Omerovic, Sanida; Tomažic, Sašo

    2013-01-01

    Recording knowledge in a common framework that would make it possible to seamlessly share global knowledge remains an important challenge for researchers. This brief examines several ideas about the representation of knowledge addressing this challenge. A widespread general agreement is followed that states uniform knowledge representation should be achievable by using ontologies populated with concepts. A separate chapter is dedicated to each of the three introduced topics, following a uniform outline: definition, organization, and use. This brief is intended for those who want to get to know

  13. Thinking together with material representations

    DEFF Research Database (Denmark)

    Stege Bjørndahl, Johanne; Fusaroli, Riccardo; Østergaard, Svend

    2014-01-01

    of an experiment. Qualitative micro-analyses of the group interactions motivate a taxonomy of different roles that the material representations play in the joint epistemic processes: illustration, elaboration and exploration. Firstly, the LEGO blocks were used to illustrate already well-formed ideas in support......-down and bottom-up cognitive processes and division of cognitive labor.......How do material representations such as models, diagrams and drawings come to shape and aid collective, epistemic processes? This study investigated how groups of participants spontaneously recruited material objects (in this case LEGO blocks) to support collective creative processes in the context...

  14. Band selection and disentanglement using maximally localized Wannier functions: the cases of Co impurities in bulk copper and the Cu(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Korytar, Richard; Pruneda, Miguel; Ordejon, Pablo; Lorente, Nicolas [Centre d' Investigacio en Nanociencia i Nanotecnologia (CSIC-ICN), Campus de la UAB, E-08193 Bellaterra (Spain); Junquera, Javier, E-mail: rkorytar@cin2.e [Departamento de Ciencias de la Tierra y Fisica de la Materia Condensada, Universidad de Cantabria, E-39005 Santander (Spain)

    2010-09-29

    We have adapted the maximally localized Wannier function approach of Souza et al (2002 Phys. Rev. B 65 035109) to the density functional theory based SIESTA code (Soler et al 2002 J. Phys.: Condens. Mater. 14 2745) and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu(111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu(111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state.

  15. Building blocks of topological quantum chemistry: Elementary band representations

    Science.gov (United States)

    Cano, Jennifer; Bradlyn, Barry; Wang, Zhijun; Elcoro, L.; Vergniory, M. G.; Felser, C.; Aroyo, M. I.; Bernevig, B. Andrei

    2018-01-01

    The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time reversal in his theory of "elementary" band representations. In a recent paper [Bradlyn et al., Nature (London) 547, 298 (2017), 10.1038/nature23268] we introduced the generalization of this theory to the experimentally relevant situation of spin-orbit coupled systems with time-reversal symmetry and proved that all bands that do not transform as band representations are topological. Here we give the full details of this construction. We prove that elementary band representations are either connected as bands in the Brillouin zone and are described by localized Wannier orbitals respecting the symmetries of the lattice (including time reversal when applicable), or, if disconnected, describe topological insulators. We then show how to generate a band representation from a particular Wyckoff position and determine which Wyckoff positions generate elementary band representations for all space groups. This theory applies to spinful and spinless systems, in all dimensions, with and without time reversal. We introduce a homotopic notion of equivalence and show that it results in a finer classification of topological phases than approaches based only on the symmetry of wave functions at special points in the Brillouin zone. Utilizing a mapping of the band connectivity into a graph theory problem, we show in companion papers which Wyckoff positions can generate disconnected elementary band representations, furnishing a natural avenue for a systematic materials search.

  16. Representations of quantum bicrossproduct algebras

    International Nuclear Information System (INIS)

    Arratia, Oscar; Olmo, Mariano A del

    2002-01-01

    We present a method to construct induced representations of quantum algebras which have a bicrossproduct structure. We apply this procedure to some quantum kinematical algebras in (1+1) dimensions with this kind of structure: null-plane quantum Poincare algebra, non-standard quantum Galilei algebra and quantum κ-Galilei algebra

  17. Reusable Lexical Representations for Idioms

    NARCIS (Netherlands)

    Odijk, J.E.J.M.

    2004-01-01

    In this paper I introduce (1) a technically simple and highly theory-independent way for lexically representing flexible idiomatic expressions, and (2) a procedure to incorporate these lexical representations in a wide variety of NLP systems. The method is based on Structural EQuivalence Classes

  18. Symmetric group representations and Z

    OpenAIRE

    Adve, Anshul; Yong, Alexander

    2017-01-01

    We discuss implications of the following statement about the representation theory of symmetric groups: every integer appears infinitely often as an irreducible character evaluation, and every nonnegative integer appears infinitely often as a Littlewood-Richardson coefficient and as a Kronecker coefficient.

  19. Guideline Knowledge Representation Model (GLIKREM)

    Czech Academy of Sciences Publication Activity Database

    Buchtela, David; Peleška, Jan; Veselý, Arnošt; Zvárová, Jana; Zvolský, Miroslav

    2008-01-01

    Roč. 4, č. 1 (2008), s. 17-23 ISSN 1801-5603 R&D Projects: GA MŠk(CZ) 1M06014 Institutional research plan: CEZ:AV0Z10300504 Keywords : knowledge representation * GLIF model * guidelines Subject RIV: IN - Informatics, Computer Science http://www.ejbi.org/articles/200812/34/1.html

  20. Conceptual Knowledge Representation and Reasoning

    DEFF Research Database (Denmark)

    Oldager, Steen Nikolaj

    2003-01-01

    One of the main areas in knowledge representation and logic-based artificial intelligence concerns logical formalisms that can be used for representing and reasoning with concepts. For almost 30 years, since research in this area began, the issue of intensionality has had a special status...

  1. Octonionic matrix representation and electromagnetism

    Energy Technology Data Exchange (ETDEWEB)

    Chanyal, B. C. [Kumaun University, S. S. J. Campus, Almora (India)

    2014-12-15

    Keeping in mind the important role of octonion algebra, we have obtained the electromagnetic field equations of dyons with an octonionic 8 x 8 matrix representation. In this paper, we consider the eight - dimensional octonionic space as a combination of two (external and internal) four-dimensional spaces for the existence of magnetic monopoles (dyons) in a higher-dimensional formalism. As such, we describe the octonion wave equations in terms of eight components from the 8 x 8 matrix representation. The octonion forms of the generalized potential, fields and current source of dyons in terms of 8 x 8 matrix are discussed in a consistent manner. Thus, we have obtained the generalized Dirac-Maxwell equations of dyons from an 8x8 matrix representation of the octonion wave equations in a compact and consistent manner. The generalized Dirac-Maxwell equations are fully symmetric Maxwell equations and allow for the possibility of magnetic charges and currents, analogous to electric charges and currents. Accordingly, we have obtained the octonionic Dirac wave equations in an external field from the matrix representation of the octonion-valued potentials of dyons.

  2. Realizations of the canonical representation

    Indian Academy of Sciences (India)

    Traditionally, the canonical representation is realized on the Hilbert space ... Fix a decomposition R2n = Rn × Rn ..... to an orthonormal basis {ψ1,ψ2,. ..... [7] Vemuri M K, A non-commutative Sobolev inequality and its application to spectral.

  3. Non-Hermitian Heisenberg representation

    Czech Academy of Sciences Publication Activity Database

    Znojil, Miloslav

    2015-01-01

    Roč. 379, č. 36 (2015), s. 2013-2017 ISSN 0375-9601 Institutional support: RVO:61389005 Keywords : quantum mechanics * Non-Hermitian representation of observables * Generalized Heisenberg equations Subject RIV: BE - Theoretical Physics Impact factor: 1.677, year: 2015

  4. Adaptive representations for reinforcement learning

    NARCIS (Netherlands)

    Whiteson, S.

    2010-01-01

    This book presents new algorithms for reinforcement learning, a form of machine learning in which an autonomous agent seeks a control policy for a sequential decision task. Since current methods typically rely on manually designed solution representations, agents that automatically adapt their own

  5. Representational Momentum in Older Adults

    Science.gov (United States)

    Piotrowski, Andrea S.; Jakobson, Lorna S.

    2011-01-01

    Humans have a tendency to perceive motion even in static images that simply "imply" movement. This tendency is so strong that our memory for actions depicted in static images is distorted in the direction of implied motion--a phenomenon known as representational momentum (RM). In the present study, we created an RM display depicting a pattern of…

  6. The representation of inherent properties.

    Science.gov (United States)

    Prasada, Sandeep

    2014-10-01

    Research on the representation of generic knowledge suggests that inherent properties can have either a principled or a causal connection to a kind. The type of connection determines whether the outcome of the storytelling process will include intuitions of inevitability and a normative dimension and whether it will ground causal explanations.

  7. Representation and redistribution in federations.

    Science.gov (United States)

    Dragu, Tiberiu; Rodden, Jonathan

    2011-05-24

    Many of the world's most populous democracies are political unions composed of states or provinces that are unequally represented in the national legislature. Scattered empirical studies, most of them focusing on the United States, have discovered that overrepresented states appear to receive larger shares of the national budget. Although this relationship is typically attributed to bargaining advantages associated with greater legislative representation, an important threat to empirical identification stems from the fact that the representation scheme was chosen by the provinces. Thus, it is possible that representation and fiscal transfers are both determined by other characteristics of the provinces in a specific country. To obtain an improved estimate of the relationship between representation and redistribution, we collect and analyze provincial-level data from nine federations over several decades, taking advantage of the historical process through which federations formed and expanded. Controlling for a variety of country- and province-level factors and using a variety of estimation techniques, we show that overrepresented provinces in political unions around the world are rather dramatically favored in the distribution of resources.

  8. Analytic representations of Yang–Mills amplitudes

    Energy Technology Data Exchange (ETDEWEB)

    Bjerrum-Bohr, N.E.J. [Niels Bohr International Academy and Discovery Center, The Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, DK-2100 Copenhagen Ø (Denmark); Bourjaily, Jacob L., E-mail: bourjaily@nbi.ku.dk [Niels Bohr International Academy and Discovery Center, The Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, DK-2100 Copenhagen Ø (Denmark); Damgaard, Poul H. [Niels Bohr International Academy and Discovery Center, The Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, DK-2100 Copenhagen Ø (Denmark); Feng, Bo [Zhejiang Institute of Modern Physics, Zhejiang University, Hangzhou City, 310027 (China)

    2016-12-15

    Scattering amplitudes in Yang–Mills theory can be represented in the formalism of Cachazo, He and Yuan (CHY) as integrals over an auxiliary projective space—fully localized on the support of the scattering equations. Because solving the scattering equations is difficult and summing over the solutions algebraically complex, a method of directly integrating the terms that appear in this representation has long been sought. We solve this important open problem by first rewriting the terms in a manifestly Möbius-invariant form and then using monodromy relations (inspired by analogy to string theory) to decompose terms into those for which combinatorial rules of integration are known. The result is the foundations of a systematic procedure to obtain analytic, covariant forms of Yang–Mills tree-amplitudes for any number of external legs and in any number of dimensions. As examples, we provide compact analytic expressions for amplitudes involving up to six gluons of arbitrary helicities.

  9. Cross-cultural understanding through visual representation

    Directory of Open Access Journals (Sweden)

    Kristina Beckman

    2011-04-01

    Full Text Available This article analyzes international students’ drawings of their home countries’ essay assignments. These English as a Second Language (ESL students often have difficulty in meeting the local demands of our Writing Program, which centers on argumentative writing with thesis and support. Any part of an essay deemed irrelevant is censured as “off topic;” some students see this structure as too direct or even impolite. While not all students found visual representation easy, the drawings reveal some basic assumptions about writing embodied in their native cultures’ assignments. We discuss the drawings first for visual rhetorical content, then in the students’ own terms. Last, we consider how our own pedagogy has been shaped.

  10. Minority Political Representation: Muslim Councilors in Newham and Hackney

    Directory of Open Access Journals (Sweden)

    Eren Tatari

    2013-10-01

    Full Text Available Scholars have long been intrigued by the role of minority elected officials in representing the interests of their communities. There is an on-going debate on whether distinctive minority agendas exist and whether the existence of minority representatives (descriptive representation is a necessary condition to secure the representation of minority interests (substantive representation. This article analyzes original interview data to examine these issues through a case study of Muslim city councilors and the dynamics of local government in the Newham and Hackney Borough Councils of London. It finds that the exceptionally high ethnic diversity of Newham with no dominant ethnic group, the lack of racial or religious divides among neighborhoods, and low racial tensions shapes the political culture of the Council, as well as the Muslim councilors, and yields high responsiveness for all minorities. It also finds that non-Muslim councilors play a significant role in the substantive representation of minority interests, including Muslim interests. In contrast, the case study of the Hackney Council reveals that beyond high party fragmentation, ethnicity and religiosity of the Muslim councilors vary widely and hinder effective representation. In addition, their political incorporation is low, and the leadership positions they hold seem to have symbolic rather than substantive impact. The political behavior and representative styles of Muslim councilors reveal a balancing perspective, whereby they advocate for group interests with a more moderate tone. These factors account for the low government responsiveness to Muslim interests in Hackney.

  11. Bridging the Gap: Possible Roles and Contributions of Representational Momentum

    Directory of Open Access Journals (Sweden)

    Timothy L. Hubbard

    2006-01-01

    Full Text Available Memory for the position of a moving target is often displaced in the direction of anticipated motion, and this has been referred to as representational momentum. Such displacement might aid spatial localization by bridging the gap between perception and action, and might reflect a second-order isomorphism between subjective consequences of environmentally invariant physical principles and the functional architecture of mental representation that can be modulated by an observer’s expectations (e.g., that a moving target will change its heading or by the presence of nontarget stimuli (e.g., landmarks. Representational momentum and related types of displacement reflect properties of the world and properties of mental representation, and so a consideration of representational momentum and related types of displacement contribute an important component of contemporary psychophysics, and also broaden the reach of psychophysics to include numerous topics not usually considered within psychophysics (e.g., naive physics, boundary extension, flash-lag effect, aesthetics, mental imagery.

  12. Conformal-Based Surface Morphing and Multi-Scale Representation

    Directory of Open Access Journals (Sweden)

    Ka Chun Lam

    2014-05-01

    Full Text Available This paper presents two algorithms, based on conformal geometry, for the multi-scale representations of geometric shapes and surface morphing. A multi-scale surface representation aims to describe a 3D shape at different levels of geometric detail, which allows analyzing or editing surfaces at the global or local scales effectively. Surface morphing refers to the process of interpolating between two geometric shapes, which has been widely applied to estimate or analyze deformations in computer graphics, computer vision and medical imaging. In this work, we propose two geometric models for surface morphing and multi-scale representation for 3D surfaces. The basic idea is to represent a 3D surface by its mean curvature function, H, and conformal factor function λ, which uniquely determine the geometry of the surface according to Riemann surface theory. Once we have the (λ, H parameterization of the surface, post-processing of the surface can be done directly on the conformal parameter domain. In particular, the problem of multi-scale representations of shapes can be reduced to the signal filtering on the λ and H parameters. On the other hand, the surface morphing problem can be transformed to an interpolation process of two sets of (λ, H parameters. We test the proposed algorithms on 3D human face data and MRI-derived brain surfaces. Experimental results show that our proposed methods can effectively obtain multi-scale surface representations and give natural surface morphing results.

  13. The protection of warranties and representations

    International Nuclear Information System (INIS)

    Spence, C.D.; Thusoo, N.

    1999-01-01

    Most acquisition contracts within the oil and gas industry consist of representations and warranties. The legal distinction between representations and warranties was explained as follows: a representation is a statement of fact made by the representor before making the contract, but a warranty is a statement of fact which forms part of the terms of the contract. The paper outlines the nature of a representation or warranty and explains why certain warranties are not given. The protection offered by representations and warranties in breach of contract cases is also explained. Suggestions are offered for increasing protection by representations and warranties. 22 refs

  14. Implicit geometric representations for optimal design of gas turbine blades

    International Nuclear Information System (INIS)

    Mansour, T.; Ghaly, W.

    2004-01-01

    Shape optimization requires a proper geometric representation of the blade profile; the parameters of such a representation are usually taken as design variables in the optimization process. This implies that the model must possess three specific features: flexibility, efficiency, and accuracy. For the specific task of aerodynamic optimization for turbine blades, it is critical to have flexibility in both the global and local design spaces in order to obtain a successful optimization. This work is concerned with the development of two geometric representations of turbine blade profiles that are appropriate for aerodynamic optimization: the Modified Rapid Axial Turbine Design (MRATD) model where the blade is represented by five low-order curves that satisfy eleven designer parameters; this model is suitable for a global search of the design space. The second model is NURBS parameterization of the blade profile that can be used for a local refinement. The two models are presented and are assessed for flexibility and accuracy when representing several typical turbine blade profiles. The models will be further discussed in terms of curve smoothness and blade shape representation with a multi-NURBS curve versus one curve and its effect on the flow field, in particular the pressure distribution along the blade surfaces, will be elaborated. (author)

  15. Human action recognition using trajectory-based representation

    Directory of Open Access Journals (Sweden)

    Haiam A. Abdul-Azim

    2015-07-01

    Full Text Available Recognizing human actions in video sequences has been a challenging problem in the last few years due to its real-world applications. A lot of action representation approaches have been proposed to improve the action recognition performance. Despite the popularity of local features-based approaches together with “Bag-of-Words” model for action representation, it fails to capture adequate spatial or temporal relationships. In an attempt to overcome this problem, a trajectory-based local representation approaches have been proposed to capture the temporal information. This paper introduces an improvement of trajectory-based human action recognition approaches to capture discriminative temporal relationships. In our approach, we extract trajectories by tracking the detected spatio-temporal interest points named “cuboid features” with matching its SIFT descriptors over the consecutive frames. We, also, propose a linking and exploring method to obtain efficient trajectories for motion representation in realistic conditions. Then the volumes around the trajectories’ points are described to represent human actions based on the Bag-of-Words (BOW model. Finally, a support vector machine is used to classify human actions. The effectiveness of the proposed approach was evaluated on three popular datasets (KTH, Weizmann and UCF sports. Experimental results showed that the proposed approach yields considerable performance improvement over the state-of-the-art approaches.

  16. “Somos todos marítimos”: uma etnografia das (invisibilidades do poder na representação social do passado local em Ílhavo “We’re all seafarers”: an ethnography of the (invisibilities of power in the social representation of the local past in Ílhavo

    Directory of Open Access Journals (Sweden)

    Elsa Peralta

    2010-10-01

    Full Text Available Tendo como base empírica o processo de construção de uma “memória do mar” em Ílhavo, com especial incidência sobre a pesca do bacalhau à linha, pretende-se discutir a forma como as noções de identidade e de pertença são construídas por recurso à fixação de imagens selectivas de um passado que é activado de acordo com as agendas de poder de determinados grupos. No caso em análise, a identidade local é articulada por uma narrativa de evocação marítima que reproduz a identidade de classe detida por aqueles que ocupavam posições hierárquicas dominantes na prática da actividade agora representada. Tornando o “seu” passado ostensivamente visível, estes grupos conferem invisibilidade às profundas assimetrias presentes na prática da actividade da qual se reclamam os protagonistas.Taking as an empirical basis the process of construction of a “memory of the sea” in Ílhavo, with particular emphasis on cod fishing, this paper discusses how notions of identity and belonging are constructed by establishing selective images of a past which is activated according to the power agendas of certain groups. In the example analyzed here, the local identity is articulated by a narrative of maritime evocation that reproduces the class identity held by people occupying dominant positions in the hierarchy of the activity now represented. By making “their” past ostensibly visible, these people have made invisible the extreme asymmetries involved in the practice of this activity, thus claiming themselves its main protagonists.

  17. Violence, legitimacy and local institutions. Symbolic representation of the Francoist dictatorship in a district of Alicante Province. Vinalopó Medio, 1939-1948 | Violencia, legitimidad y poder local. La construcción simbólica de la dictadura franquista en una comarca alicantina. El Vinalopó Medio, 1939-1948

    Directory of Open Access Journals (Sweden)

    Pedro Payá López

    2002-12-01

    Full Text Available Among the most notable techniques used by the Franco regime to entrench its power, were those pertaining to the symbolic dimension of politics, bearing on the first stages of the process of building a consensus. The search for legitimacy beyond the institutional framework that provided it with legal sanction, moved the regime to implement policies of social control in order to unify social support and obtain the acceptance for control measures of a majority of society. This article examines the role played by local institutions, by means of a series of measures designed to occupy the public domain –which may be seen as an instrument of symbolic unification and submission– in which the Catholic Church was a central figure. | Entre los mecanismos de implantación realizados por el régimen franquista destacan los relacionados con la dimensión simbólica de la política y que hacen referencia a los primeros pasos dados en la construcción del consenso. La búsqueda de legitimidad más allá del entramado institucional que le proporcionó sanción legal le impulsó a realizar unas políticas de socialización a partir de las cuales conseguir la integración de los apoyos sociales y el control sancionador de la mayoría de la sociedad. En esta operación se estudia el papel desempeñado por los poderes locales, por medio de una serie de medidas encaminadas a la ocupación del espacio público, que aparece como instrumento de integración simbólica y de sometimiento y en las que tuvo un gran protagonismo la Iglesia católica.

  18. From plane waves to local Gaussians for the simulation of correlated periodic systems

    International Nuclear Information System (INIS)

    Booth, George H.; Tsatsoulis, Theodoros; Grüneis, Andreas; Chan, Garnet Kin-Lic

    2016-01-01

    We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of the basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.

  19. From plane waves to local Gaussians for the simulation of correlated periodic systems

    Energy Technology Data Exchange (ETDEWEB)

    Booth, George H., E-mail: george.booth@kcl.ac.uk [Department of Physics, King’s College London, Strand, London WC2R 2LS (United Kingdom); Tsatsoulis, Theodoros; Grüneis, Andreas, E-mail: a.grueneis@fkf.mpg.de [Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart (Germany); Chan, Garnet Kin-Lic [Frick Laboratory, Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)

    2016-08-28

    We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of the basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.

  20. 48 CFR 2009.570-4 - Representation.

    Science.gov (United States)

    2010-10-01

    ... type required by the organizational conflicts of interest representation provisions has previously been... ACQUISITION PLANNING CONTRACTOR QUALIFICATIONS Organizational Conflicts of Interest 2009.570-4 Representation... whether situations or relationships exist which may constitute organizational conflicts of interest with...

  1. Optimal Attitude Estimation and Filtering Without Using Local Coordinates Part I: Uncontrolled and Deterministic Attitude Dynamics

    OpenAIRE

    Sanyal, Amit K.

    2005-01-01

    There are several attitude estimation algorithms in existence, all of which use local coordinate representations for the group of rigid body orientations. All local coordinate representations of the group of orientations have associated problems. While minimal coordinate representations exhibit kinematic singularities for large rotations, the quaternion representation requires satisfaction of an extra constraint. This paper treats the attitude estimation and filtering problem as an optimizati...

  2. Democracy and Representation in Paraguay

    Directory of Open Access Journals (Sweden)

    Liliana Rocío Duarte-Recalde

    2017-05-01

    Full Text Available This article reviews the electoral accountability dimension as a constitutive mechanism of Paraguayan democracy since 1989, analyzing the factors that limit the representation contained in the administration of the Paraguayan government as a result of the electoral process. We provide an analytic contrast between the democratic principles that guide the Paraguayan electoral institutions and the way their designs are enforced, identifying the gap between formal and informal rules as determinants of political representation. We also describe the barriers that prevent effective access of the population to political participation and competition, the advantages possessed by traditional political parties and interest groups, as well as their implications for democracy. We also review the degree to which elected officials are representative of historically excluded social groups as a result, emphasizing the way women, indigenous and peasant communities have potentially limited power to exercise political influence due to limitations to participation by structural and institutional factors.

  3. Time representations in social science.

    Science.gov (United States)

    Schulz, Yvan

    2012-12-01

    Time has long been a major topic of study in social science, as in other sciences or in philosophy. Social scientists have tended to focus on collective representations of time, and on the ways in which these representations shape our everyday experiences. This contribution addresses work from such disciplines as anthropology, sociology and history. It focuses on several of the main theories that have preoccupied specialists in social science, such as the alleged "acceleration" of life and overgrowth of the present in contemporary Western societies, or the distinction between so-called linear and circular conceptions of time. The presentation of these theories is accompanied by some of the critiques they have provoked, in order to enable the reader to form her or his own opinion of them.

  4. Quantum control and representation theory

    International Nuclear Information System (INIS)

    Ibort, A; Perez-Pardo, J M

    2009-01-01

    A new notion of controllability for quantum systems that takes advantage of the linear superposition of quantum states is introduced. We call such a notion von Neumann controllability, and it is shown that it is strictly weaker than the usual notion of pure state and operator controllability. We provide a simple and effective characterization of it by using tools from the theory of unitary representations of Lie groups. In this sense, we are able to approach the problem of control of quantum states from a new perspective, that of the theory of unitary representations of Lie groups. A few examples of physical interest and the particular instances of compact and nilpotent dynamical Lie groups are discussed

  5. Berry phase in Heisenberg representation

    Science.gov (United States)

    Andreev, V. A.; Klimov, Andrei B.; Lerner, Peter B.

    1994-01-01

    We define the Berry phase for the Heisenberg operators. This definition is motivated by the calculation of the phase shifts by different techniques. These techniques are: the solution of the Heisenberg equations of motion, the solution of the Schrodinger equation in coherent-state representation, and the direct computation of the evolution operator. Our definition of the Berry phase in the Heisenberg representation is consistent with the underlying supersymmetry of the model in the following sense. The structural blocks of the Hamiltonians of supersymmetrical quantum mechanics ('superpairs') are connected by transformations which conserve the similarity in structure of the energy levels of superpairs. These transformations include transformation of phase of the creation-annihilation operators, which are generated by adiabatic cyclic evolution of the parameters of the system.

  6. Representation theory of finite monoids

    CERN Document Server

    Steinberg, Benjamin

    2016-01-01

    This first text on the subject provides a comprehensive introduction to the representation theory of finite monoids. Carefully worked examples and exercises provide the bells and whistles for graduate accessibility, bringing a broad range of advanced readers to the forefront of research in the area. Highlights of the text include applications to probability theory, symbolic dynamics, and automata theory. Comfort with module theory, a familiarity with ordinary group representation theory, and the basics of Wedderburn theory, are prerequisites for advanced graduate level study. Researchers in algebra, algebraic combinatorics, automata theory, and probability theory, will find this text enriching with its thorough presentation of applications of the theory to these fields. Prior knowledge of semigroup theory is not expected for the diverse readership that may benefit from this exposition. The approach taken in this book is highly module-theoretic and follows the modern flavor of the theory of finite dimensional ...

  7. Temporal Representation in Semantic Graphs

    Energy Technology Data Exchange (ETDEWEB)

    Levandoski, J J; Abdulla, G M

    2007-08-07

    A wide range of knowledge discovery and analysis applications, ranging from business to biological, make use of semantic graphs when modeling relationships and concepts. Most of the semantic graphs used in these applications are assumed to be static pieces of information, meaning temporal evolution of concepts and relationships are not taken into account. Guided by the need for more advanced semantic graph queries involving temporal concepts, this paper surveys the existing work involving temporal representations in semantic graphs.

  8. Experience representation in information systems

    OpenAIRE

    Kaczmarek, Jan

    2014-01-01

    This thesis looks into the ways subjective dimension of experience could be represented in artificial, non-biological systems, in particular information systems. The pivotal assumption is that experience as opposed to mainstream thinking in information science is not equal to knowledge, so that experience is a broader term which encapsulates both knowledge and subjective, affective component of experience, which so far has not been properly embraced by knowledge representation theories. This ...

  9. Experience representation in information systems

    OpenAIRE

    Kaczmarek, Jan

    2014-01-01

    This thesis looks into the ways subjective dimension of experience could be represented in artificial, non-biological systems, in particular information systems. The pivotal assumption is that experience as opposed to mainstream thinking in information science is not equal to knowledge, so that experience is a broader term which encapsulates both knowledge and subjective, affective component of experience, which so far has not been properly embraced by knowledge representation theories. Th...

  10. Computing Visible-Surface Representations,

    Science.gov (United States)

    1985-03-01

    Terzopoulos N00014-75-C-0643 9. PERFORMING ORGANIZATION NAME AMC ADDRESS 10. PROGRAM ELEMENT. PROJECT, TASK Artificial Inteligence Laboratory AREA A...Massachusetts Institute of lechnolog,. Support lbr the laboratory’s Artificial Intelligence research is provided in part by the Advanced Rtccarcl Proj...dynamically maintaining visible surface representations. Whether the intention is to model human vision or to design competent artificial vision systems

  11. Generalized oscillator representations for Calogero Hamiltonians

    International Nuclear Information System (INIS)

    Tyutin, I V; Voronov, B L

    2013-01-01

    This paper is a natural continuation of the previous paper (Gitman et al 2011 J. Phys. A: Math. Theor. 44 425204), where oscillator representations for nonnegative Calogero Hamiltonians with coupling constant α ⩾ − 1/4 were constructed. In this paper, we present generalized oscillator representations for all Calogero Hamiltonians with α ⩾ − 1/4. These representations are generally highly nonunique, but there exists an optimum representation for each Hamiltonian. (comment)

  12. Neural Representations of Physics Concepts.

    Science.gov (United States)

    Mason, Robert A; Just, Marcel Adam

    2016-06-01

    We used functional MRI (fMRI) to assess neural representations of physics concepts (momentum, energy, etc.) in juniors, seniors, and graduate students majoring in physics or engineering. Our goal was to identify the underlying neural dimensions of these representations. Using factor analysis to reduce the number of dimensions of activation, we obtained four physics-related factors that were mapped to sets of voxels. The four factors were interpretable as causal motion visualization, periodicity, algebraic form, and energy flow. The individual concepts were identifiable from their fMRI signatures with a mean rank accuracy of .75 using a machine-learning (multivoxel) classifier. Furthermore, there was commonality in participants' neural representation of physics; a classifier trained on data from all but one participant identified the concepts in the left-out participant (mean accuracy = .71 across all nine participant samples). The findings indicate that abstract scientific concepts acquired in an educational setting evoke activation patterns that are identifiable and common, indicating that science education builds abstract knowledge using inherent, repurposed brain systems. © The Author(s) 2016.

  13. Motor memory is encoded as a gain-field combination of intrinsic and extrinsic action representations.

    Science.gov (United States)

    Brayanov, Jordan B; Press, Daniel Z; Smith, Maurice A

    2012-10-24

    Actions can be planned in either an intrinsic (body-based) reference frame or an extrinsic (world-based) frame, and understanding how the internal representations associated with these frames contribute to the learning of motor actions is a key issue in motor control. We studied the internal representation of this learning in human subjects by analyzing generalization patterns across an array of different movement directions and workspaces after training a visuomotor rotation in a single movement direction in one workspace. This provided a dense sampling of the generalization function across intrinsic and extrinsic reference frames, which allowed us to dissociate intrinsic and extrinsic representations and determine the manner in which they contributed to the motor memory for a trained action. A first experiment showed that the generalization pattern reflected a memory that was intermediate between intrinsic and extrinsic representations. A second experiment showed that this intermediate representation could not arise from separate intrinsic and extrinsic learning. Instead, we find that the representation of learning is based on a gain-field combination of local representations in intrinsic and extrinsic coordinates. This gain-field representation generalizes between actions by effectively computing similarity based on the (Mahalanobis) distance across intrinsic and extrinsic coordinates and is in line with neural recordings showing mixed intrinsic-extrinsic representations in motor and parietal cortices.

  14. Impossibility Theorem in Proportional Representation Problem

    International Nuclear Information System (INIS)

    Karpov, Alexander

    2010-01-01

    The study examines general axiomatics of Balinski and Young and analyzes existed proportional representation methods using this approach. The second part of the paper provides new axiomatics based on rational choice models. New system of axioms is applied to study known proportional representation systems. It is shown that there is no proportional representation method satisfying a minimal set of the axioms (monotonicity and neutrality).

  15. Facilitating Mathematical Practices through Visual Representations

    Science.gov (United States)

    Murata, Aki; Stewart, Chana

    2017-01-01

    Effective use of mathematical representation is key to supporting student learning. In "Principles to Actions: Ensuring Mathematical Success for All" (NCTM 2014), "use and connect mathematical representations" is one of the effective Mathematics Teaching Practices. By using different representations, students examine concepts…

  16. Computability and Representations of the Zero Set

    NARCIS (Netherlands)

    P.J. Collins (Pieter)

    2008-01-01

    htmlabstractIn this note we give a new representation for closed sets under which the robust zero set of a function is computable. We call this representation the component cover representation. The computation of the zero set is based on topological index theory, the most powerful tool for finding

  17. Lifts of matroid representations over partial fields

    NARCIS (Netherlands)

    Pendavingh, R.A.; Zwam, van S.H.M.

    2010-01-01

    There exist several theorems which state that when a matroid is representable over distinct fields F1,...,Fk , it is also representable over other fields. We prove a theorem, the Lift Theorem, that implies many of these results. First, parts of Whittle's characterization of representations of

  18. Equivalence of rational representations of behaviors

    NARCIS (Netherlands)

    Gottimukkala, Sasanka; Fiaz, Shaik; Trentelman, H.L.

    This article deals with the equivalence of representations of behaviors of linear differential systems. In general, the behavior of a given linear differential system has many different representations. In this paper we restrict ourselves to kernel and image representations. Two kernel

  19. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy.

    Science.gov (United States)

    Issack, Bilkiss B; Roy, Pierre-Nicholas

    2005-08-22

    An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.

  20. Alternative approach to nuclear data representation

    International Nuclear Information System (INIS)

    Pruet, J.; Brown, D.; Beck, B.; McNabb, D.P.

    2006-01-01

    This paper considers an approach for representing nuclear data that is qualitatively different from the approach currently adopted by the nuclear science community. Specifically, we examine a representation in which complicated data is described through collections of distinct and self-contained simple data structures. This structure-based representation is compared with the ENDF and ENDL formats, which can be roughly characterized as dictionary-based representations. A pilot data representation for replacing the format currently used at LLNL is presented. Examples are given as is a discussion of promises and shortcomings associated with moving from traditional dictionary-based formats to a structure-rich or class-like representation

  1. On the phase space representations. 1

    International Nuclear Information System (INIS)

    Polubarinov, I.V.

    1978-01-01

    The Dirac representation theory deals usually with the amplitude formalism of the quantum theory. An introduction is given into a theory of some other representations, which are applicable in the density matrix formalism and can naturally be called phase space representations (PSR). They use terms of phase space variables (x and p simultaneously) and give a description, close to the classical phase space description. Definitions and algebraic properties are given in quantum mechanics for such PSRs as the Wigner representation, coherent state representation and others. Completeness relations of a matrix type are used as a starting point. The case of quantum field theory is also outlined

  2. Anderson localization on a simplex

    International Nuclear Information System (INIS)

    Ossipov, A

    2013-01-01

    We derive a field-theoretical representation for the moments of the eigenstates in the generalized Anderson model. The representation is exact and can be used for the Anderson model with generic non-random hopping elements in any dimensions. We apply this method to the simplex model, for which the hopping amplitude between any two lattice sites is the same, and find that the eigenstates are localized at any strength of disorder. Our analytical predictions are in excellent agreement with the results of numerical simulations. (paper)

  3. Wigner representation in scattering problems

    International Nuclear Information System (INIS)

    Remler, E.A.

    1975-01-01

    The basic equations of quantum scattering are translated into the Wigner representation. This puts quantum mechanics in the form of a stochastic process in phase space. Instead of complex valued wavefunctions and transition matrices, one now works with real-valued probability distributions and source functions, objects more responsive to physical intuition. Aside from writing out certain necessary basic expressions, the main purpose is to develop and stress the interpretive picture associated with this representation and to derive results used in applications published elsewhere. The quasiclassical guise assumed by the formalism lends itself particularly to approximations of complex multiparticle scattering problems is laid. The foundation for a systematic application of statistical approximations to such problems. The form of the integral equation for scattering as well as its mulitple scattering expansion in this representation are derived. Since this formalism remains unchanged upon taking the classical limit, these results also constitute a general treatment of classical multiparticle collision theory. Quantum corrections to classical propogators are discussed briefly. The basic approximation used in the Monte Carlo method is derived in a fashion that allows for future refinement and includes bound state production. The close connection that must exist between inclusive production of a bound state and of its constituents is brought out in an especially graphic way by this formalism. In particular one can see how comparisons between such cross sections yield direct physical insight into relevant production mechanisms. A simple illustration of scattering by a bound two-body system is treated. Simple expressions for single- and double-scattering contributions to total and differential cross sections, as well as for all necessary shadow corrections thereto, are obtained and compared to previous results of Glauber and Goldberger

  4. Spectral representation in stochastic quantization

    International Nuclear Information System (INIS)

    Nakazato, Hiromichi.

    1988-10-01

    A spectral representation of stationary 2-point functions is investigated based on the operator formalism in stochastic quantization. Assuming the existence of asymptotic non-interacting fields, we can diagonalize the total Hamiltonian in terms of asymptotic fields and show that the correlation length along the fictious time is proportional to the physical mass expected in the usual field theory. A relation between renormalization factors in the operator formalism is derived as a byproduct and its validity is checked with the perturbative results calculated in this formalism. (orig.)

  5. Multimedia ontology representation and applications

    CERN Document Server

    Chaudhury, Santanu; Ghosh, Hiranmay

    2015-01-01

    The result of more than 15 years of collective research, Multimedia Ontology: Representation and Applications provides a theoretical foundation for understanding the nature of media data and the principles involved in its interpretation. The book presents a unified approach to recent advances in multimedia and explains how a multimedia ontology can fill the semantic gap between concepts and the media world. It relays real-life examples of implementations in different domains to illustrate how this gap can be filled.The book contains information that helps with building semantic, content-based

  6. Statistical representation of quantum states

    Energy Technology Data Exchange (ETDEWEB)

    Montina, A [Dipartimento di Fisica, Universita di Firenze, Via Sansone 1, 50019 Sesto Fiorentino (Italy)

    2007-05-15

    In the standard interpretation of quantum mechanics, the state is described by an abstract wave function in the representation space. Conversely, in a realistic interpretation, the quantum state is replaced by a probability distribution of physical quantities. Bohm mechanics is a consistent example of realistic theory, where the wave function and the particle positions are classically defined quantities. Recently, we proved that the probability distribution in a realistic theory cannot be a quadratic function of the quantum state, in contrast to the apparently obvious suggestion given by the Born rule for transition probabilities. Here, we provide a simplified version of this proof.

  7. On the Benefits of Divergent Search for Evolved Representations

    DEFF Research Database (Denmark)

    Lehman, Joel; Risi, Sebastian; Stanley, Kenneth O

    2012-01-01

    Evolved representations in evolutionary computation are often fragile, which can impede representation-dependent mechanisms such as self-adaptation. In contrast, evolved representations in nature are robust, evolvable, and creatively exploit available representational features. This paper provide...

  8. Arctic indigenous peoples as representations and representatives of climate change.

    Science.gov (United States)

    Martello, Marybeth Long

    2008-06-01

    Recent scientific findings, as presented in the Arctic Climate Impact Assessment (ACIA), indicate that climate change in the Arctic is happening now, at a faster rate than elsewhere in the world, and with major implications for peoples of the Arctic (especially indigenous peoples) and the rest of the planet. This paper examines scientific and political representations of Arctic indigenous peoples that have been central to the production and articulation of these claims. ACIA employs novel forms and strategies of representation that reflect changing conceptual models and practices of global change science and depict indigenous peoples as expert, exotic, and at-risk. These portrayals emerge alongside the growing political activism of Arctic indigenous peoples who present themselves as representatives or embodiments of climate change itself as they advocate for climate change mitigation policies. These mutually constitutive forms of representation suggest that scientific ways of seeing the global environment shape and are shaped by the public image and voice of global citizens. Likewise, the authority, credibility, and visibility of Arctic indigenous activists derive, in part, from their status as at-risk experts, a status buttressed by new scientific frameworks and methods that recognize and rely on the local experiences and knowledges of indigenous peoples. Analyses of these relationships linking scientific and political representations of Arctic climate change build upon science and technology studies (STS) scholarship on visualization, challenge conventional notions of globalization, and raise questions about power and accountability in global climate change research.

  9. Social representations of memory and gender in later medieval England.

    Science.gov (United States)

    Kane, Bronach

    2012-12-01

    Social representations in later medieval culture have attracted little attention amongst psychologists, pre-dating the development of the so-called 'public sphere' in the eighteenth century. In addition, the association of pre-modern societies with 'traditional' modes of communication in social psychology places implicit limits on areas that may be studied through the lens of social representation theory. This article analyses the way in which knowledge circulated in late medieval society, noting initially the plural nature of representations of events and marginal groups, and the myriad channels through which beliefs were consolidated. In later medieval England perceptions of the past depended on collective and group memory, with customary rights and local histories forged through 'common knowledge', hearsay and the opinions of 'trustworthy men' of the village. The final section of this commentary provides an analysis of testimony from the late medieval church courts, in which witnesses articulated gender ideologies that reflected perceptions drawn from everyday life. Social representations of women were thus deployed in ecclesiastical suits, on the one hand supporting evidence of female witnesses and on the other justifying misogynistic stereotypes of women's behaviour.

  10. Analysis-Driven Design of Representations For Sensing-Action Systems

    Science.gov (United States)

    2017-10-01

    representation, under the action of a ( group ) invertible nuisance. For instance, the theory of Mallat aims to compute a “transform” from which the original...valid for locally compact groups . The problem is that, in vision, occlusions are not a group , so any theory that hinges on nuisances having a group ...knowledge, the first complete theory of representation for decision and control task, which has shown not only to encompass and explain all known

  11. Representation theory a first course

    CERN Document Server

    Fulton, William

    1991-01-01

    The primary goal of these lectures is to introduce a beginner to the finite­ dimensional representations of Lie groups and Lie algebras. Since this goal is shared by quite a few other books, we should explain in this Preface how our approach differs, although the potential reader can probably see this better by a quick browse through the book. Representation theory is simple to define: it is the study of the ways in which a given group may act on vector spaces. It is almost certainly unique, however, among such clearly delineated subjects, in the breadth of its interest to mathematicians. This is not surprising: group actions are ubiquitous in 20th century mathematics, and where the object on which a group acts is not a vector space, we have learned to replace it by one that is {e. g. , a cohomology group, tangent space, etc. }. As a consequence, many mathematicians other than specialists in the field {or even those who think they might want to be} come in contact with the subject in various ways. It is for ...

  12. Quiver representations and quiver varieties

    CERN Document Server

    Jr, Alexander Kirillov

    2016-01-01

    This book is an introduction to the theory of quiver representations and quiver varieties, starting with basic definitions and ending with Nakajima's work on quiver varieties and the geometric realization of Kac-Moody Lie algebras. The first part of the book is devoted to the classical theory of quivers of finite type. Here the exposition is mostly self-contained and all important proofs are presented in detail. The second part contains the more recent topics of quiver theory that are related to quivers of infinite type: Coxeter functor, tame and wild quivers, McKay correspondence, and representations of Euclidean quivers. In the third part, topics related to geometric aspects of quiver theory are discussed, such as quiver varieties, Hilbert schemes, and the geometric realization of Kac-Moody algebras. Here some of the more technical proofs are omitted; instead only the statements and some ideas of the proofs are given, and the reader is referred to original papers for details. The exposition in the book requ...

  13. Spacetime representation of topological phononics

    Science.gov (United States)

    Deymier, Pierre A.; Runge, Keith; Lucas, Pierre; Vasseur, Jérôme O.

    2018-05-01

    Non-conventional topology of elastic waves arises from breaking symmetry of phononic structures either intrinsically through internal resonances or extrinsically via application of external stimuli. We develop a spacetime representation based on twistor theory of an intrinsic topological elastic structure composed of a harmonic chain attached to a rigid substrate. Elastic waves in this structure obey the Klein–Gordon and Dirac equations and possesses spinorial character. We demonstrate the mapping between straight line trajectories of these elastic waves in spacetime and the twistor complex space. The twistor representation of these Dirac phonons is related to their topological and fermion-like properties. The second topological phononic structure is an extrinsic structure composed of a one-dimensional elastic medium subjected to a moving superlattice. We report an analogy between the elastic behavior of this time-dependent superlattice, the scalar quantum field theory and general relativity of two types of exotic particle excitations, namely temporal Dirac phonons and temporal ghost (tachyonic) phonons. These phonons live on separate sides of a two-dimensional frequency space and are delimited by ghost lines reminiscent of the conventional light cone. Both phonon types exhibit spinorial amplitudes that can be measured by mapping the particle behavior to the band structure of elastic waves.

  14. Spatial Representation of Ordinal Information

    Directory of Open Access Journals (Sweden)

    Meng eZhang

    2016-04-01

    Full Text Available Right hand responds faster than left hand when shown larger numbers and vice-versa when shown smaller numbers (the SNARC effect. Accumulating evidence suggests that the SNARC effect may not be exclusive for numbers and can be extended to other ordinal sequences (e.g., months or letters in the alphabet as well. In this study, we tested the SNARC effect with a non-numerically ordered sequence: The Chinese notations for the color spectrum (Red, Orange, Yellow, Green, Blue, Indigo, and Violet. Chinese color word sequence reserves relatively weak ordinal information, because each element color in the sequence normally appears in non-sequential contexts, making it ideal to test the spatial organization of sequential information that was stored in the long-term memory. This study found a reliable SNARC-like effect for Chinese color words (deciding whether the presented color word was before or after the reference color word green, suggesting that, without access to any quantitative information or exposure to any previous training, ordinal representation can still activate a sense of space. The results support that weak ordinal information without quantitative magnitude encoded in the long-term memory can activate spatial representation in a comparison task.

  15. Spatial Representation of Ordinal Information.

    Science.gov (United States)

    Zhang, Meng; Gao, Xuefei; Li, Baichen; Yu, Shuyuan; Gong, Tianwei; Jiang, Ting; Hu, Qingfen; Chen, Yinghe

    2016-01-01

    Right hand responds faster than left hand when shown larger numbers and vice-versa when shown smaller numbers (the SNARC effect). Accumulating evidence suggests that the SNARC effect may not be exclusive for numbers and can be extended to other ordinal sequences (e.g., months or letters in the alphabet) as well. In this study, we tested the SNARC effect with a non-numerically ordered sequence: the Chinese notations for the color spectrum (Red, Orange, Yellow, Green, Blue, Indigo, and Violet). Chinese color word sequence reserves relatively weak ordinal information, because each element color in the sequence normally appears in non-sequential contexts, making it ideal to test the spatial organization of sequential information that was stored in the long-term memory. This study found a reliable SNARC-like effect for Chinese color words (deciding whether the presented color word was before or after the reference color word "green"), suggesting that, without access to any quantitative information or exposure to any previous training, ordinal representation can still activate a sense of space. The results support that weak ordinal information without quantitative magnitude encoded in the long-term memory can activate spatial representation in a comparison task.

  16. Cortical representations of communication sounds.

    Science.gov (United States)

    Heiser, Marc A; Cheung, Steven W

    2008-10-01

    This review summarizes recent research into cortical processing of vocalizations in animals and humans. There has been a resurgent interest in this topic accompanied by an increased number of studies using animal models with complex vocalizations and new methods in human brain imaging. Recent results from such studies are discussed. Experiments have begun to reveal the bilateral cortical fields involved in communication sound processing and the transformations of neural representations that occur among those fields. Advances have also been made in understanding the neuronal basis of interaction between developmental exposures and behavioral experiences with vocalization perception. Exposure to sounds during the developmental period produces large effects on brain responses, as do a variety of specific trained tasks in adults. Studies have also uncovered a neural link between the motor production of vocalizations and the representation of vocalizations in cortex. Parallel experiments in humans and animals are answering important questions about vocalization processing in the central nervous system. This dual approach promises to reveal microscopic, mesoscopic, and macroscopic principles of large-scale dynamic interactions between brain regions that underlie the complex phenomenon of vocalization perception. Such advances will yield a greater understanding of the causes, consequences, and treatment of disorders related to speech processing.

  17. Visual representations of Iranian transgenders.

    Science.gov (United States)

    Shakerifar, Elhum

    2011-01-01

    Transsexuality in Iran has gained much attention and media coverage in the past few years, particularly in its questionable depiction as a permitted loophole for homosexuality, which is prohibited under Iran's Islamic-inspired legal system. Of course, attention in the West is also encouraged by the “shock” that sex change is available in Iran, a country that Western media and society delights in portraying as monolithically repressive. As a result, Iranian filmmakers inevitably have their own agendas, which are unsurprisingly brought into the film making process—from a desire to sell a product that will appeal to the Western market, to films that endorse specific socio-political agendas. This paper is an attempt to situate sex change and representations of sex change in Iran within a wider theoretical framework than the frequently reiterated conflation with homosexuality, and to open and engage with a wider debate concerning transsexuality in Iran, as well as to specifically analyze the representation of transexuality, in view of its current prominent presence in media.

  18. Reliability in the Location of Hindlimb Motor Representations in Fischer-344 Rats

    Science.gov (United States)

    Frost, Shawn B.; Iliakova, Maria; Dunham, Caleb; Barbay, Scott; Arnold, Paul; Nudo, Randolph J.

    2014-01-01

    Object The purpose of the present study was to determine the feasibility of using a common laboratory rat strain for locating cortical motor representations of the hindlimb reliably. Methods Intracortical Microstimulation (ICMS) techniques were used to derive detailed maps of the hindlimb motor representations in six adult Fischer-344 rats. Results The organization of the hindlimb movement representation, while variable across individuals in topographic detail, displayed several commonalities. The hindlimb representation was positioned posterior to the forelimb motor representation and postero-lateral to the motor trunk representation. The areal extent of the hindlimb representation across the cortical surface averaged 2.00 +/− 0.50 mm2. Superimposing individual maps revealed an overlapping area measuring 0.35 mm2, indicating that the location of the hindlimb representation can be predicted reliably based on stereotactic coordinates. Across the sample of rats, the hindlimb representation was found 1.25–3.75 mm posterior to Bregma, with an average center location ~ 2.6 mm posterior to Bregma. Likewise, the hindlimb representation was found 1–3.25 mm lateral to the midline, with an average center location ~ 2 mm lateral to midline. Conclusions The location of the cortical hindlimb motor representation in Fischer-344 rats can be reliably located based on its stereotactic position posterior to Bregma and lateral to the longitudinal skull suture at midline. The ability to accurately predict the cortical localization of functional hindlimb territories in a rodent model is important, as such animal models are being used increasingly in the development of brain-computer interfaces for restoration of function after spinal cord injury. PMID:23725395

  19. Reliability in the location of hindlimb motor representations in Fischer-344 rats: laboratory investigation.

    Science.gov (United States)

    Frost, Shawn B; Iliakova, Maria; Dunham, Caleb; Barbay, Scott; Arnold, Paul; Nudo, Randolph J

    2013-08-01

    The purpose of the present study was to determine the feasibility of using a common laboratory rat strain for reliably locating cortical motor representations of the hindlimb. Intracortical microstimulation techniques were used to derive detailed maps of the hindlimb motor representations in 6 adult Fischer-344 rats. The organization of the hindlimb movement representation, while variable across individual rats in topographic detail, displayed several commonalities. The hindlimb representation was positioned posterior to the forelimb motor representation and posterolateral to the motor trunk representation. The areal extent of the hindlimb representation across the cortical surface averaged 2.00 ± 0.50 mm(2). Superimposing individual maps revealed an overlapping area measuring 0.35 mm(2), indicating that the location of the hindlimb representation can be predicted reliably based on stereotactic coordinates. Across the sample of rats, the hindlimb representation was found 1.25-3.75 mm posterior to the bregma, with an average center location approximately 2.6 mm posterior to the bregma. Likewise, the hindlimb representation was found 1-3.25 mm lateral to the midline, with an average center location approximately 2 mm lateral to the midline. The location of the cortical hindlimb motor representation in Fischer-344 rats can be reliably located based on its stereotactic position posterior to the bregma and lateral to the longitudinal skull suture at midline. The ability to accurately predict the cortical localization of functional hindlimb territories in a rodent model is important, as such animal models are being increasingly used in the development of brain-computer interfaces for restoration of function after spinal cord injury.

  20. Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory.

    Science.gov (United States)

    Werner, Hans-Joachim

    2008-09-14

    A new explicitly correlated local MP2-F12 method is proposed in which the error caused by truncating the virtual orbital space to pair-specific local domains is almost entirely removed. This is achieved by a simple modification of the ansatz for the explicitly correlated wave function, which makes it possible that the explicitly correlated terms correct both for the basis set incompleteness error as well as for the domain error in the LMP2. Benchmark calculations are presented for 21 molecules and 16 chemical reactions. The results demonstrate that the local approximations have hardly any effect on the accuracy of the computed correlation energies and reaction energies, and the LMP2-F12 reaction energies agree within 0.1-0.2 kcal/mol with estimated MP2 basis set limits.

  1. Sparse representation based image interpolation with nonlocal autoregressive modeling.

    Science.gov (United States)

    Dong, Weisheng; Zhang, Lei; Lukac, Rastislav; Shi, Guangming

    2013-04-01

    Sparse representation is proven to be a promising approach to image super-resolution, where the low-resolution (LR) image is usually modeled as the down-sampled version of its high-resolution (HR) counterpart after blurring. When the blurring kernel is the Dirac delta function, i.e., the LR image is directly down-sampled from its HR counterpart without blurring, the super-resolution problem becomes an image interpolation problem. In such cases, however, the conventional sparse representation models (SRM) become less effective, because the data fidelity term fails to constrain the image local structures. In natural images, fortunately, many nonlocal similar patches to a given patch could provide nonlocal constraint to the local structure. In this paper, we incorporate the image nonlocal self-similarity into SRM for image interpolation. More specifically, a nonlocal autoregressive model (NARM) is proposed and taken as the data fidelity term in SRM. We show that the NARM-induced sampling matrix is less coherent with the representation dictionary, and consequently makes SRM more effective for image interpolation. Our extensive experimental results demonstrate that the proposed NARM-based image interpolation method can effectively reconstruct the edge structures and suppress the jaggy/ringing artifacts, achieving the best image interpolation results so far in terms of PSNR as well as perceptual quality metrics such as SSIM and FSIM.

  2. Braid group representation on quantum computation

    Energy Technology Data Exchange (ETDEWEB)

    Aziz, Ryan Kasyfil, E-mail: kasyfilryan@gmail.com [Department of Computational Sciences, Bandung Institute of Technology (Indonesia); Muchtadi-Alamsyah, Intan, E-mail: ntan@math.itb.ac.id [Algebra Research Group, Bandung Institute of Technology (Indonesia)

    2015-09-30

    There are many studies about topological representation of quantum computation recently. One of diagram representation of quantum computation is by using ZX-Calculus. In this paper we will make a diagrammatical scheme of Dense Coding. We also proved that ZX-Calculus diagram of maximally entangle state satisfies Yang-Baxter Equation and therefore, we can construct a Braid Group representation of set of maximally entangle state.

  3. A Constrained Algorithm Based NMFα for Image Representation

    Directory of Open Access Journals (Sweden)

    Chenxue Yang

    2014-01-01

    Full Text Available Nonnegative matrix factorization (NMF is a useful tool in learning a basic representation of image data. However, its performance and applicability in real scenarios are limited because of the lack of image information. In this paper, we propose a constrained matrix decomposition algorithm for image representation which contains parameters associated with the characteristics of image data sets. Particularly, we impose label information as additional hard constraints to the α-divergence-NMF unsupervised learning algorithm. The resulted algorithm is derived by using Karush-Kuhn-Tucker (KKT conditions as well as the projected gradient and its monotonic local convergence is proved by using auxiliary functions. In addition, we provide a method to select the parameters to our semisupervised matrix decomposition algorithm in the experiment. Compared with the state-of-the-art approaches, our method with the parameters has the best classification accuracy on three image data sets.

  4. Hemispheric asymmetry of liking for representational and abstract paintings.

    Science.gov (United States)

    Nadal, Marcos; Schiavi, Susanna; Cattaneo, Zaira

    2017-10-13

    Although the neural correlates of the appreciation of aesthetic qualities have been the target of much research in the past decade, few experiments have explored the hemispheric asymmetries in underlying processes. In this study, we used a divided visual field paradigm to test for hemispheric asymmetries in men and women's preference for abstract and representational artworks. Both male and female participants liked representational paintings more when presented in the right visual field, whereas preference for abstract paintings was unaffected by presentation hemifield. We hypothesize that this result reflects a facilitation of the sort of visual processes relevant to laypeople's liking for art-specifically, local processing of highly informative object features-when artworks are presented in the right visual field, given the left hemisphere's advantage in processing such features.

  5. Exact results for Wilson loops in arbitrary representations

    Energy Technology Data Exchange (ETDEWEB)

    Fiol, Bartomeu; Torrents, Genís [Departament de Física Fonamental i Institut de Ciències del Cosmos, Universitat de Barcelona,Martí i Franquès 1, 08028 Barcelona, Catalonia (Spain)

    2014-01-08

    We compute the exact vacuum expectation value of 1/2 BPS circular Wilson loops of N=4 U(N) super Yang-Mills in arbitrary irreducible representations. By localization arguments, the computation reduces to evaluating certain integrals in a Gaussian matrix model, which we do using the method of orthogonal polynomials. Our results are particularly simple for Wilson loops in antisymmetric representations; in this case, we observe that the final answers admit an expansion where the coefficients are positive integers, and can be written in terms of sums over skew Young diagrams. As an application of our results, we use them to discuss the exact Bremsstrahlung functions associated to the corresponding heavy probes.

  6. Knowledge Representation in Travelling Texts

    DEFF Research Database (Denmark)

    Mousten, Birthe; Locmele, Gunta

    2014-01-01

    Today, information travels fast. Texts travel, too. In a corporate context, the question is how to manage which knowledge elements should travel to a new language area or market and in which form? The decision to let knowledge elements travel or not travel highly depends on the limitation...... and the purpose of the text in a new context as well as on predefined parameters for text travel. For texts used in marketing and in technology, the question is whether culture-bound knowledge representation should be domesticated or kept as foreign elements, or should be mirrored or moulded—or should not travel...... at all! When should semantic and pragmatic elements in a text be replaced and by which other elements? The empirical basis of our work is marketing and technical texts in English, which travel into the Latvian and Danish markets, respectively....

  7. Social representations of climate change

    International Nuclear Information System (INIS)

    BOY, D.

    2013-01-01

    Each year since 2000, the French 'ADEME' (Agency for Environment and Energy Management) conducts a survey on the social representations of greenhouse effect and global warming. This survey is administered by telephone to a representative sample of the French population. The information gathered in the database can answer a series of basic questions concerning public perception in this area. What do the concepts of 'greenhouse effect' and 'global warming' mean for the public? To what extent do people think there is a consensus among scientists to explain these phenomena? Is responsibility for human action clearly established? What kind of solutions, based on public regulation or private initiative can help to remedy this situation? Finally, what were the major changes in public opinion over this 12 years period? (author)

  8. Sparse Representations of Hyperspectral Images

    KAUST Repository

    Swanson, Robin J.

    2015-01-01

    Hyperspectral image data has long been an important tool for many areas of sci- ence. The addition of spectral data yields significant improvements in areas such as object and image classification, chemical and mineral composition detection, and astronomy. Traditional capture methods for hyperspectral data often require each wavelength to be captured individually, or by sacrificing spatial resolution. Recently there have been significant improvements in snapshot hyperspectral captures using, in particular, compressed sensing methods. As we move to a compressed sensing image formation model the need for strong image priors to shape our reconstruction, as well as sparse basis become more important. Here we compare several several methods for representing hyperspectral images including learned three dimensional dictionaries, sparse convolutional coding, and decomposable nonlocal tensor dictionaries. Addi- tionally, we further explore their parameter space to identify which parameters provide the most faithful and sparse representations.

  9. Sparse Representations of Hyperspectral Images

    KAUST Repository

    Swanson, Robin J.

    2015-11-23

    Hyperspectral image data has long been an important tool for many areas of sci- ence. The addition of spectral data yields significant improvements in areas such as object and image classification, chemical and mineral composition detection, and astronomy. Traditional capture methods for hyperspectral data often require each wavelength to be captured individually, or by sacrificing spatial resolution. Recently there have been significant improvements in snapshot hyperspectral captures using, in particular, compressed sensing methods. As we move to a compressed sensing image formation model the need for strong image priors to shape our reconstruction, as well as sparse basis become more important. Here we compare several several methods for representing hyperspectral images including learned three dimensional dictionaries, sparse convolutional coding, and decomposable nonlocal tensor dictionaries. Addi- tionally, we further explore their parameter space to identify which parameters provide the most faithful and sparse representations.

  10. Representations of affine Hecke algebras

    CERN Document Server

    Xi, Nanhua

    1994-01-01

    Kazhdan and Lusztig classified the simple modules of an affine Hecke algebra Hq (q E C*) provided that q is not a root of 1 (Invent. Math. 1987). Ginzburg had some very interesting work on affine Hecke algebras. Combining these results simple Hq-modules can be classified provided that the order of q is not too small. These Lecture Notes of N. Xi show that the classification of simple Hq-modules is essentially different from general cases when q is a root of 1 of certain orders. In addition the based rings of affine Weyl groups are shown to be of interest in understanding irreducible representations of affine Hecke algebras. Basic knowledge of abstract algebra is enough to read one third of the book. Some knowledge of K-theory, algebraic group, and Kazhdan-Lusztig cell of Cexeter group is useful for the rest

  11. Standardization of beam line representations

    International Nuclear Information System (INIS)

    Carey, David C.

    1998-01-01

    Standardization of beam line representations means that a single set of data can be used in many situations to represent a beam line. This set of data should be the same no matter what the program to be run or the calculation to be made. We have concerned ourselves with three types of standardization: (1) The same set of data should be usable by different programs. (2) The inclusion of other items in the data, such as calculations to be done, units to be used, or preliminary specifications, should be in a notation similar to the lattice specification. (3) A single set of data should be used to represent a given beam line, no matter what is being modified or calculated. The specifics of what is to be modified or calculated can be edited into the data as part of the calculation. These three requirements all have aspects not previously discussed in a public forum. Implementations into TRANSPORT will be discussed

  12. Standardization of beam line representations

    International Nuclear Information System (INIS)

    Carey, David C.

    1999-01-01

    Standardization of beam line representations means that a single set of data can be used in many situations to represent a beam line. This set of data should be the same no matter what the program to be run or the calculation to be made. We have concerned ourselves with three types of standardization: (1) The same set of data should be usable by different programs. (2) The inclusion of other items in the data, such as calculations to be done, units to be used, or preliminary specifications, should be in a notation similar to the lattice specification. (3) A single set of data should be used to represent a given beam line, no matter what is being modified or calculated. The specifics of what is to be modified or calculated can be edited into the data as part of the calculation. These three requirements all have aspects not previously discussed in a public forum. Implementations into TRANSPORT will be discussed

  13. Style representation in design grammars

    DEFF Research Database (Denmark)

    Ahmad, Sumbul; Chase, Scott Curland

    2012-01-01

    The concept of style is relevant for both the analysis and synthesis of designs. New styles are often formed by the adaptation of previous ones based on changes in design criteria and context. A formal characterization of style is given by shape grammars, which describe the compositional rules...... underlying a set of designs. Stylistic change can be modelled by grammar transformations, which allow the transformation of the structure and vocabulary of a grammar that is used to describe a particular style. In order for grammars to be useful beyond a single application, they should have the capability...... to be transformed according to changing design style needs. Issues of formalizing stylistic change necessitate a lucid and formal definition of style in the design language generated by a grammar. Furthermore, a significant aspect of the definition of style is the representation of aesthetic qualities attributed...

  14. Distorted representation in visual tourism research

    DEFF Research Database (Denmark)

    Jensen, Martin Trandberg

    2016-01-01

    how photographic materialities, performativities and sensations contribute to new tourism knowledges. While highlighting the potential of distorted representation, the paper posits a cautionary note in regards to the influential role of academic journals in determining the qualities of visual data....... The paper exemplifies distorted representation through three impressionistic tales derived from ethnographic research on the European rail travel phenomenon: interrail.......Tourism research has recently been informed by non-representational theories to highlight the socio-material, embodied and heterogeneous composition of tourist experiences. These advances have contributed to further reflexivity and called for novel ways to animate representations...

  15. String-localized quantum fields

    International Nuclear Information System (INIS)

    Mund, Jens; Santos, Jose Amancio dos; Silva, Cristhiano Duarte; Oliveira, Erichardson de

    2009-01-01

    Full text. The principles of physics admit (unobservable) quantum fields which are localized not on points, but on strings in the sense of Mandelstam: a string emanates from a point in Minkowski space and extends to infinity in some space-like direction. This type of localization might permit the construction of new models, for various reasons: (a) in general, weaker localization implies better UV behaviour. Therefore, the class of renormalizable interactions in the string-localized has a chance to be larger than in the point-localized case; (b) for certain particle types, there are no point-localized (free) quantum fields - for example Anyons in d = 2 + 1, and Wigner's massless 'infinite spin' particles. For the latter, free string-localized quantum fields have been constructed; (c) in contrast to the point-localized case, string-localization admits covariant vector/tensor potentials for fotons and gravitons in a Hilbert space representation with positive energy. We shall present free string-localized quantum fields for various particle types, and some ideas about the perturbative construction of interacting string-localized fields. A central point will be an analogue of gauge theories, completely within a Hilbert space and without ghosts, trading gauge dependence with dependence on the direction of the localization string. In order to discuss renormalizability (item (a)), methods from microlocal analysis (wave front set and scaling degree) are needed. (author)

  16. The Past Is Present: Representations of Parents, Friends, and Romantic Partners Predict Subsequent Romantic Representations.

    Science.gov (United States)

    Furman, Wyndol; Collibee, Charlene

    2018-01-01

    This study examined how representations of parent-child relationships, friendships, and past romantic relationships are related to subsequent romantic representations. Two-hundred 10th graders (100 female; M age  = 15.87 years) from diverse neighborhoods in a Western U.S. city were administered questionnaires and were interviewed to assess avoidant and anxious representations of their relationships with parents, friends, and romantic partners. Participants then completed similar questionnaires and interviews about their romantic representations six more times over the next 7.5 years. Growth curve analyses revealed that representations of relationships with parents, friends, and romantic partners each uniquely predicted subsequent romantic representations across development. Consistent with attachment and behavioral systems theory, representations of romantic relationships are revised by representations and experiences in other relationships. © 2016 The Authors. Child Development © 2016 Society for Research in Child Development, Inc.

  17. LGBT Representations on Facebook : Representations of the Self and the Content

    OpenAIRE

    Chu, Yawen

    2017-01-01

    The topic of LGBT rights has been increasingly discussed and debated over recent years. More and more scholars show their interests in the field of LGBT representations in media. However, not many studies involved LGBT representations in social media. This paper explores LGBT representations on Facebook by analysing posts on an open page and in a private group, including both representations of the self as the identity of sexual minorities, content that is displayed on Facebook and the simila...

  18. Beyond Low-Rank Representations: Orthogonal clustering basis reconstruction with optimized graph structure for multi-view spectral clustering.

    Science.gov (United States)

    Wang, Yang; Wu, Lin

    2018-07-01

    Low-Rank Representation (LRR) is arguably one of the most powerful paradigms for Multi-view spectral clustering, which elegantly encodes the multi-view local graph/manifold structures into an intrinsic low-rank self-expressive data similarity embedded in high-dimensional space, to yield a better graph partition than their single-view counterparts. In this paper we revisit it with a fundamentally different perspective by discovering LRR as essentially a latent clustered orthogonal projection based representation winged with an optimized local graph structure for spectral clustering; each column of the representation is fundamentally a cluster basis orthogonal to others to indicate its members, which intuitively projects the view-specific feature representation to be the one spanned by all orthogonal basis to characterize the cluster structures. Upon this finding, we propose our technique with the following: (1) We decompose LRR into latent clustered orthogonal representation via low-rank matrix factorization, to encode the more flexible cluster structures than LRR over primal data objects; (2) We convert the problem of LRR into that of simultaneously learning orthogonal clustered representation and optimized local graph structure for each view; (3) The learned orthogonal clustered representations and local graph structures enjoy the same magnitude for multi-view, so that the ideal multi-view consensus can be readily achieved. The experiments over multi-view datasets validate its superiority, especially over recent state-of-the-art LRR models. Copyright © 2018 Elsevier Ltd. All rights reserved.

  19. Wigner's infinite spin representations and inert matter

    Energy Technology Data Exchange (ETDEWEB)

    Schroer, Bert [CBPF, Rio de Janeiro (Brazil); Institut fuer Theoretische Physik FU-Berlin, Berlin (Germany)

    2017-06-15

    Positive energy ray representations of the Poincare group are naturally subdivided into three classes according to their mass and spin content: m > 0, m = 0 finite helicity and m = 0 infinite spin. For a long time the localization properties of the massless infinite spin class remained unknown, until it became clear that such matter does not permit compact spacetime localization and its generating covariant fields are localized on semi-infinite space-like strings. Using a new perturbation theory for higher spin fields we present arguments which support the idea that infinite spin matter cannot interact with normal matter and we formulate conditions under which this also could happen for finite spin s > 1 fields. This raises the question of a possible connection between inert matter and dark matter. (orig.)

  20. Acoustic Tactile Representation of Visual Information

    Science.gov (United States)

    Silva, Pubudu Madhawa

    Our goal is to explore the use of hearing and touch to convey graphical and pictorial information to visually impaired people. Our focus is on dynamic, interactive display of visual information using existing, widely available devices, such as smart phones and tablets with touch sensitive screens. We propose a new approach for acoustic-tactile representation of visual signals that can be implemented on a touch screen and allows the user to actively explore a two-dimensional layout consisting of one or more objects with a finger or a stylus while listening to auditory feedback via stereo headphones. The proposed approach is acoustic-tactile because sound is used as the primary source of information for object localization and identification, while touch is used for pointing and kinesthetic feedback. A static overlay of raised-dot tactile patterns can also be added. A key distinguishing feature of the proposed approach is the use of spatial sound (directional and distance cues) to facilitate the active exploration of the layout. We consider a variety of configurations for acoustic-tactile rendering of object size, shape, identity, and location, as well as for the overall perception of simple layouts and scenes. While our primary goal is to explore the fundamental capabilities and limitations of representing visual information in acoustic-tactile form, we also consider a number of relatively simple configurations that can be tied to specific applications. In particular, we consider a simple scene layout consisting of objects in a linear arrangement, each with a distinct tapping sound, which we compare to a ''virtual cane.'' We will also present a configuration that can convey a ''Venn diagram.'' We present systematic subjective experiments to evaluate the effectiveness of the proposed display for shape perception, object identification and localization, and 2-D layout perception, as well as the applications. Our experiments were conducted with visually blocked

  1. Improving Representational Competence with Concrete Models

    Science.gov (United States)

    Stieff, Mike; Scopelitis, Stephanie; Lira, Matthew E.; DeSutter, Dane

    2016-01-01

    Representational competence is a primary contributor to student learning in science, technology, engineering, and math (STEM) disciplines and an optimal target for instruction at all educational levels. We describe the design and implementation of a learning activity that uses concrete models to improve students' representational competence and…

  2. Numerical Magnitude Representations Influence Arithmetic Learning

    Science.gov (United States)

    Booth, Julie L.; Siegler, Robert S.

    2008-01-01

    This study examined whether the quality of first graders' (mean age = 7.2 years) numerical magnitude representations is correlated with, predictive of, and causally related to their arithmetic learning. The children's pretest numerical magnitude representations were found to be correlated with their pretest arithmetic knowledge and to be…

  3. Representations of the Magnitudes of Fractions

    Science.gov (United States)

    Schneider, Michael; Siegler, Robert S.

    2010-01-01

    We tested whether adults can use integrated, analog, magnitude representations to compare the values of fractions. The only previous study on this question concluded that even college students cannot form such representations and instead compare fraction magnitudes by representing numerators and denominators as separate whole numbers. However,…

  4. Drawings as Representations of Children's Conceptions

    Science.gov (United States)

    Ehrlen, Karin

    2009-01-01

    Drawings are often used to obtain an idea of children's conceptions. Doing so takes for granted an unambiguous relation between conceptions and their representations in drawings. This study was undertaken to gain knowledge of the relation between children's conceptions and their representation of these conceptions in drawings. A theory of…

  5. Dynamic representations on the interactive whiteboard

    NARCIS (Netherlands)

    van der Meij, Hans; van der Meij, Jan; de Vries, Erica; Scheiter, Katharina

    2012-01-01

    In this study we assessed whether presenting dynamic representations on an IWB would lead to better learning gains compared to presenting static representations. Participants were 7-8 year old primary school children learning about views (N = 151) and the water cycle (N = 182). The results showed

  6. An Axiomatic Representation of System Dynamics

    CERN Document Server

    Baianu, I

    2004-01-01

    An axiomatic representation of system dynamics is introduced in terms of categories, functors, organismal supercategories, limits and colimits of diagrams. Specific examples are considered in Complex Systems Biology, such as ribosome biogenesis and Hormonal Control in human subjects. "Fuzzy" Relational Structures are also proposed for flexible representations of biological system dynamics and organization.

  7. Connectivity in the regular polytope representation

    NARCIS (Netherlands)

    Thompson, R.J.; Van Oosterom, P.J.M.

    2009-01-01

    In order to be able to draw inferences about real world phenomena from a representation expressed in a digital computer, it is essential that the representation should have a rigorously correct algebraic structure. It is also desirable that the underlying algebra be familiar, and provide a close

  8. A Distributional Representation Model For Collaborative Filtering

    OpenAIRE

    Junlin, Zhang; Heng, Cai; Tongwen, Huang; Huiping, Xue

    2015-01-01

    In this paper, we propose a very concise deep learning approach for collaborative filtering that jointly models distributional representation for users and items. The proposed framework obtains better performance when compared against current state-of-art algorithms and that made the distributional representation model a promising direction for further research in the collaborative filtering.

  9. Freeform surface descriptions. Part I: Mathematical representations

    Science.gov (United States)

    Broemel, Anika; Lippmann, Uwe; Gross, Herbert

    2017-10-01

    Optical systems can benefit strongly from freeform surfaces; however, the choice of the right surface representation is not trivial and many aspects must be considered. In this work, we discuss the general approach classical globally defined representations, as well as the basic mathematics and properties of the most commonly used descriptions and present a new description developed by us for describing freeform surfaces.

  10. Bridge: Intelligent Tutoring with Intermediate Representations

    Science.gov (United States)

    1988-05-01

    Research and Development Center and Psychology Department University of Pittsburgh Pittsburgh, PA. 15260 The Artificial Intelligence and Psychology...problem never introduces more than one unfamiliar plan. Inteligent Tutoring With Intermediate Representations - Bonar and Cunniigbam 4 You must have a... Inteligent Tutoring With ntermediate Representations - Bonar and Cunningham 7 The requirements are specified at four differcnt levels, corresponding to

  11. Phase space representations for spin23

    International Nuclear Information System (INIS)

    Polubarinov, I.V.

    1991-01-01

    General properties of spin matrices and density ones are considered for any spin s. For spin 2 3 phase space representations are constructed. Representations, similar to the Bell one, for the correlator of projections of two spins 2 3 in the singlet state are found. Quantum analogs of the Bell inequality are obtained. 14 refs

  12. Geometric Representations for Discrete Fourier Transforms

    Science.gov (United States)

    Cambell, C. W.

    1986-01-01

    Simple geometric representations show symmetry and periodicity of discrete Fourier transforms (DFT's). Help in visualizing requirements for storing and manipulating transform value in computations. Representations useful in any number of dimensions, but particularly in one-, two-, and three-dimensional cases often encountered in practice.

  13. Klein Topological Field Theories from Group Representations

    Directory of Open Access Journals (Sweden)

    Sergey A. Loktev

    2011-07-01

    Full Text Available We show that any complex (respectively real representation of finite group naturally generates a open-closed (respectively Klein topological field theory over complex numbers. We relate the 1-point correlator for the projective plane in this theory with the Frobenius-Schur indicator on the representation. We relate any complex simple Klein TFT to a real division ring.

  14. Minimal representations and Freudenthal triple systems

    International Nuclear Information System (INIS)

    Olive, D.

    2004-01-01

    Unitary representations of noncompact Lie groups have long been sought in physics. The first nice concrete construction was found by Dirac in connection with the anti-de Sitter group. Some subsequent generalizations will be described, in particular the minimal representation thought to be relevant to realising duality in supergravity superstring theories. A relation to Freudenthal triple systems will be described. (author)

  15. Parts, Cavities, and Object Representation in Infancy

    Science.gov (United States)

    Hayden, Angela; Bhatt, Ramesh S.; Kangas, Ashley; Zieber, Nicole

    2011-01-01

    Part representation is not only critical to object perception but also plays a key role in a number of basic visual cognition functions, such as figure-ground segregation, allocation of attention, and memory for shapes. Yet, virtually nothing is known about the development of part representation. If parts are fundamental components of object shape…

  16. Constitutionalising the Right Legal Representation at CCMA ...

    African Journals Online (AJOL)

    Recently, the issue of legal representation at internal disciplinary hearings and CCMA arbitrations has been a fervent topic of labour law discourse in South Africa. While the courts have consistently accepted the common law principle that there is no absolute right to legal representation at tribunals other than courts of law, ...

  17. Student Teachers' Knowledge about Chemical Representations

    Science.gov (United States)

    Taskin, Vahide; Bernholt, Sascha; Parchmann, Ilka

    2017-01-01

    Chemical representations serve as a communication tool not only in exchanges between scientists but also in chemistry lessons. The goals of the present study were to measure the extent of student teachers' knowledge about chemical representations, focusing on chemical formulae and structures in particular, and to explore which factors related to…

  18. Algebraic and analytic methods in representation theory

    CERN Document Server

    Schlichtkrull, Henrik

    1996-01-01

    This book is a compilation of several works from well-recognized figures in the field of Representation Theory. The presentation of the topic is unique in offering several different points of view, which should makethe book very useful to students and experts alike.Presents several different points of view on key topics in representation theory, from internationally known experts in the field

  19. ON REGRESSION REPRESENTATIONS OF STOCHASTIC-PROCESSES

    NARCIS (Netherlands)

    RUSCHENDORF, L; DEVALK, [No Value

    We construct a.s. nonlinear regression representations of general stochastic processes (X(n))n is-an-element-of N. As a consequence we obtain in particular special regression representations of Markov chains and of certain m-dependent sequences. For m-dependent sequences we obtain a constructive

  20. Exploration of solids based on representation systems

    Directory of Open Access Journals (Sweden)

    Publio Suárez Sotomonte

    2011-01-01

    Full Text Available This article refers to some of the findings of a research project implemented as a teaching strategy to generate environments for the learning of platonic and archimedean solids, with a group of eighth grade students. This strategy was based on the meaningful learning approach and on the use of representation systems using the ontosemiotic approach in mathematical education, as a framework for the construction of mathematical concepts. This geometry teaching strategy adopts the stages of exploration, representation-modeling, formal construction and study of applications. It uses concrete, physical and tangible materials for origami, die making, and structures for the construction of threedimensional solids considered external tangible solid representation systems, as well as computer based educational tools to design dynamic geometry environments as intangible external representation systems.These strategies support both the imagination and internal systems of representation, fundamental to the comprehension of geometry concepts.

  1. Operator representation for effective realistic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Dennis; Feldmeier, Hans; Neff, Thomas [GSI Helmholtzzentrum fuer Schwerionenforschung GmbH, Darmstadt (Germany)

    2013-07-01

    We present a method to derive an operator representation from the partial wave matrix elements of effective realistic nucleon-nucleon potentials. This method allows to employ modern effective interactions, which are mostly given in matrix element representation, also in nuclear many-body methods requiring explicitly the operator representation, for example ''Fermionic Molecular Dynamics'' (FMD). We present results for the operator representation of effective interactions obtained from the Argonne V18 potential with the Uenitary Correlation Operator Method'' (UCOM) and the ''Similarity Renormalization Group'' (SRG). Moreover, the operator representation allows a better insight in the nonlocal structure of the potential: While the UCOM transformed potential only shows a quadratic momentum dependence, the momentum dependence of SRG transformed potentials is beyond such a simple polynomial form.

  2. ABJM Wilson loops in arbitrary representations

    Energy Technology Data Exchange (ETDEWEB)

    Hatsuda, Yasuyuki [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Theory Group; Tokyo Institute of Technology (Japan). Dept. of Physics; Honda, Masazumi [High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki (Japan); Moriyama, Sanefumi [Nagoya Univ. (Japan). Kobayashi Maskawa Inst. and Graduate School of Mathematics; Okuyama, Kazumi [Shinshu Univ., Matsumoto, Nagano (Japan). Dept. of Physics

    2013-06-15

    We study vacuum expectation values (VEVs) of circular half BPS Wilson loops in arbitrary representations in ABJM theory. We find that those in hook representations are reduced to elementary integrations thanks to the Fermi gas formalism, which are accessible from the numerical studies similar to the partition function in the previous studies. For non-hook representations, we show that the VEVs in the grand canonical formalism can be exactly expressed as determinants of those in the hook representations. Using these facts, we can study the instanton effects of the VEVs in various representations. Our results are consistent with the worldsheet instanton effects studied from the topological string and a prescription to include the membrane instanton effects by shifting the chemical potential, which has been successful for the partition function.

  3. ABJM Wilson loops in arbitrary representations

    International Nuclear Information System (INIS)

    Hatsuda, Yasuyuki; Moriyama, Sanefumi; Okuyama, Kazumi

    2013-06-01

    We study vacuum expectation values (VEVs) of circular half BPS Wilson loops in arbitrary representations in ABJM theory. We find that those in hook representations are reduced to elementary integrations thanks to the Fermi gas formalism, which are accessible from the numerical studies similar to the partition function in the previous studies. For non-hook representations, we show that the VEVs in the grand canonical formalism can be exactly expressed as determinants of those in the hook representations. Using these facts, we can study the instanton effects of the VEVs in various representations. Our results are consistent with the worldsheet instanton effects studied from the topological string and a prescription to include the membrane instanton effects by shifting the chemical potential, which has been successful for the partition function.

  4. When data representation compromise data security

    DEFF Research Database (Denmark)

    Simonsen, Eivind Ortind; Dahl, Mads Ronald

    WHEN DATA REPRESENTATION COMPROMISE DATA SECURITY The workflow of transforming data into informative representations makes extensive usage of computers and software. Scientists have a conventional tradition for producing publications that include tables and graphs as data representations....... These representations can be used for multiple purposes such as publications in journals, teaching and conference material. But when created, stored and distributed in a digital form there is a risk of compromising data security. Data beyond the once used specifically to create the representation can be included...... on the internet over many years? A new legislation proposed in 2012 by the European Commission on protection of personal data will be implemented from 2015. The new law will impose sanction options ranging from a warning to a fine up to 100.000.000 EUR. We argue that this new law will lead to especially...

  5. Local food:

    DEFF Research Database (Denmark)

    Sundbo, Donna Isabella Caroline

    2013-01-01

    are identified and then categorised according to whether they pertain to the food product itself or the production methods and facilities and whether they describe physical or social properties of local food. From this a model with four categories is developed. It is found that properties of the product are more......Recently there has been more focus on food in general and local food in particular. But what is local food? And what are the perceptions of this concept according to theory and to providers and consumers of local food? This article first summarises and compares three different theoretical...... perspectives on local food, namely experience economy, local food systems and what is termed pro-industrialism. These have differing and sometimes opposite conceptualisations and aims for the concept of local food. Using the perspective of experience economy as theoretical background, the concept of local food...

  6. Multi-representation based on scientific investigation for enhancing students’ representation skills

    Science.gov (United States)

    Siswanto, J.; Susantini, E.; Jatmiko, B.

    2018-03-01

    This research aims to implementation learning physics with multi-representation based on the scientific investigation for enhancing students’ representation skills, especially on the magnetic field subject. The research design is one group pretest-posttest. This research was conducted in the department of mathematics education, Universitas PGRI Semarang, with the sample is students of class 2F who take basic physics courses. The data were obtained by representation skills test and documentation of multi-representation worksheet. The Results show gain analysis value of .64 which means some medium improvements. The result of t-test (α = .05) is shows p-value = .001. This learning significantly improves students representation skills.

  7. Mental Representations in Art Discourse

    Directory of Open Access Journals (Sweden)

    Katja Sudec

    2014-03-01

    Full Text Available The paper starts by examining the content included in the museum environment, where I write about the type of relations that emerge in a museum or artistic setting. This is followed by an observation of a social act (socialising and a chapter on the use of food in an artistic venue. At the end, I address art education via the format that I developed at the 6th Berlin Biennale. This is followed by an overview of the cognitive model of the fort-da game based on Freud’s theory via two discourse models. Here, I address discourse on art works in the form of a lecture or reading, where the art space is fictitiously present, and then move on to discuss discourse on art works in real, “present” art space. This is followed by a section on actions (Handlungen in German and methods supporting the fort-da model. The last part of the article examines the issue of “mental representations”, defining and explaining the function of mental representations with regard to the target audience of the blind and visually impaired.

  8. Chemical thermodynamic representations of and

    International Nuclear Information System (INIS)

    Besmann, T.M.; Lindemer, T.B.

    1985-01-01

    All available oxygen potential-temperature-composition data for the calcium fluorite-structure sup(**) phase were retrieved from the literature and utilized in the development of a binary solid solution representation of the phase. The data and phase relations are found to be best described by a solution of [Pusub(4/3)O 2 ] and [PuO 2 ] with a temperature dependent interaction energy. The fluorite-structure is assumed to be represented by a combination of the binaries and , and thus treated as a solution of [Pusub(4/3)O 2 ], [PuO 2 ], [UO 2 ], and either [U 2 Osub(4.5)] or [U 3 O 7 ]. The resulting equations well reproduce the large amount of oxygen potential-temperature-composition data for the mixed oxide system, all of which were also retrieved from the literature. These models are the first that appear to display the appropriate oxygen potential-temperature-composition and phase relation behavior over the entire range of existence for the phases. (orig.)

  9. Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations

    International Nuclear Information System (INIS)

    Puzari, Panchanan; Sarkar, Biplab; Adhikari, Satrajit

    2004-01-01

    We demonstrate the workability of a TDDVR based [J. Chem. Phys. 118, 5302 (2003)], novel quantum-classical approach, for simulating scattering processes on a quasi-Jahn-Teller model [J. Chem. Phys. 105, 9141 (1996)] surface. The formulation introduces a set of DVR grid points defined by the Hermite part of the basis set in each dimension and allows the movement of grid points around the central trajectory. With enough trajectories (grid points), the method converges to the exact quantum formulation whereas with only one grid point, we recover the conventional molecular dynamics approach. The time-dependent Schroedinger equation and classical equations of motion are solved self-consistently and electronic transitions are allowed anywhere in the configuration space among any number of coupled states. Quantum-classical calculations are performed on diabatic surfaces (two and three) to reveal the effects of symmetry on inelastic and reactive state-to-state transition probabilities, along with calculations on an adiabatic surface with ordinary Born-Oppenheimer approximation. Excellent agreement between TDDVR and DVR results is obtained in both the representations

  10. Simplified Representation of Vector Fields

    NARCIS (Netherlands)

    Telea, Alexandru; Wijk, Jarke J. van

    1999-01-01

    Vector field visualization remains a difficult task. Although many local and global visualization methods for vector fields such as flow data exist, they usually require extensive user experience on setting the visualization parameters in order to produce images communicating the desired insight. We

  11. The problem of general Radon representation for an arbitrary Hausdorff space

    Science.gov (United States)

    Zakharov, V. K.; Mikhalev, A. V.

    1999-10-01

    After the fundamental work of Riesz, Radon and Hausdorff in the period 1909-1914, the following problem of general Radon representation emerged: for any Hausdorff space find the space of linear functionals that are integrally representable by Radon measures. In the early 1950s, a partial solution of this problem (the bijective version) for locally compact spaces was obtained by Halmos, Hewitt, Edwards, Bourbaki and others. For bounded Radon measures on a Tychonoff space, the problem of isomorphic Radon representation was solved in 1956 by Prokhorov. In this paper we give a possible solution of the problem of general Radon representation. To do this, we use the family of metasemicontinuous functions with compact support and the class of thin functionals. We present bijective and isomorphic versions of the solution (Theorems 1 and 2 of §2.5). To get the isomorphic version, we introduce the family of Radon bimeasures.

  12. The problem of general Radon representation for an arbitrary Hausdorff space

    Energy Technology Data Exchange (ETDEWEB)

    Zakharov, V K [St Petersburg State University of Technology and Design (Russian Federation); Mikhalev, A V [M.V. Lomonosov Moscow State University, Moscow (Russian Federation)

    1999-10-31

    After the fundamental work of Riesz, Radon and Hausdorff in the period 1909-1914, the following problem of general Radon representation emerged: for any Hausdorff space find the space of linear functionals that are integrally representable by Radon measures. In the early 1950s, a partial solution of this problem (the bijective version) for locally compact spaces was obtained by Halmos, Hewitt, Edwards, Bourbaki and others. For bounded Radon measures on a Tychonoff space, the problem of isomorphic Radon representation was solved in 1956 by Prokhorov. In this paper we give a possible solution of the problem of general Radon representation. To do this, we use the family of metasemicontinuous functions with compact support and the class of thin functionals. We present bijective and isomorphic versions of the solution (Theorems 1 and 2 of paragraph 2.5). To get the isomorphic version, we introduce the family of Radon bimeasures.

  13. The problem of general Radon representation for an arbitrary Hausdorff space

    International Nuclear Information System (INIS)

    Zakharov, V K; Mikhalev, A V

    1999-01-01

    After the fundamental work of Riesz, Radon and Hausdorff in the period 1909-1914, the following problem of general Radon representation emerged: for any Hausdorff space find the space of linear functionals that are integrally representable by Radon measures. In the early 1950s, a partial solution of this problem (the bijective version) for locally compact spaces was obtained by Halmos, Hewitt, Edwards, Bourbaki and others. For bounded Radon measures on a Tychonoff space, the problem of isomorphic Radon representation was solved in 1956 by Prokhorov. In this paper we give a possible solution of the problem of general Radon representation. To do this, we use the family of metasemicontinuous functions with compact support and the class of thin functionals. We present bijective and isomorphic versions of the solution (Theorems 1 and 2 of paragraph 2.5). To get the isomorphic version, we introduce the family of Radon bimeasures

  14. The representations of Lie groups and geometric quantizations

    International Nuclear Information System (INIS)

    Zhao Qiang

    1998-01-01

    In this paper we discuss the relation between representations of Lie groups and geometric quantizations. A series of representations of Lie groups are constructed by geometric quantization of coadjoint orbits. Particularly, all representations of compact Lie groups, holomorphic discrete series of representations and spherical representations of reductive Lie groups are constructed by geometric quantizations of elliptic and hyperbolic coadjoint orbits. (orig.)

  15. Local Content

    CSIR Research Space (South Africa)

    Gibberd, Jeremy

    2016-10-01

    Full Text Available Local content refers to materials and products made in a country as opposed those that are imported. There is an increasing interest in the concept of local content as a means of supporting local economies and providing jobs (Belderbos & Sleuwaegen...

  16. Frame representations of quantum mechanics and the necessity of negativity in quasi-probability representations

    International Nuclear Information System (INIS)

    Ferrie, Christopher; Emerson, Joseph

    2008-01-01

    Several finite-dimensional quasi-probability representations of quantum states have been proposed to study various problems in quantum information theory and quantum foundations. These representations are often defined only on restricted dimensions and their physical significance in contexts such as drawing quantum-classical comparisons is limited by the non-uniqueness of the particular representation. Here we show how the mathematical theory of frames provides a unified formalism which accommodates all known quasi-probability representations of finite-dimensional quantum systems. Moreover, we show that any quasi-probability representation is equivalent to a frame representation and then prove that any such representation of quantum mechanics must exhibit either negativity or a deformed probability calculus. (fast track communication)

  17. Cloud Communities and Travel Diaries. Virtual Representations of Tourist Areas

    Directory of Open Access Journals (Sweden)

    Marco Platania

    2014-06-01

    Full Text Available Collective construction of descriptions can radically change the image of an area. This uncontrollable process is destined to become one of the main priority research areas also in tourism studies. The spread of Web sites in which telling stories and descriptions of territories has become a significant element in the network society, and the growing use of social networks and cloud communities, often in planning tourism, contributes to social description of touristic landscapes and influence the collective imaginary. In social space, territories are the result of the superposition of different layers, from the real one to the virtual, bound to a constant exchange of information. This phenomenon that could guide tourist attraction, begins to affect the choices of local institutions and residents.The aim of the paper is to give an interpretation on the construction of collective representation, which takes place, after the journey, through the on-line publication of a diary. The research is divided into two parts. In the first, we explain some theoretical aspects related to the representation of the travel, the sharing of information in virtual form and the construction of an imaginary touristic. Subsequently, are taken into account the results obtained in previous studies related to the analysis of the narratives of tourism experiences, shared within virtual spaces freely accessible on the net. These results will be used to develop a model of interpretation on the virtual representation of tourist areas.

  18. Toward Enhanced Access to Africa's Research and Local Content: A ...

    African Journals Online (AJOL)

    Institutional Repositories (IR) enhance access to institutional information resources that are of a local nature, and which also often focus on local issues. Also, the digital representation and availability of such local content through open access institutional repositories makes available to global researchers the information ...

  19. Spatially variant morphological restoration and skeleton representation.

    Science.gov (United States)

    Bouaynaya, Nidhal; Charif-Chefchaouni, Mohammed; Schonfeld, Dan

    2006-11-01

    The theory of spatially variant (SV) mathematical morphology is used to extend and analyze two important image processing applications: morphological image restoration and skeleton representation of binary images. For morphological image restoration, we propose the SV alternating sequential filters and SV median filters. We establish the relation of SV median filters to the basic SV morphological operators (i.e., SV erosions and SV dilations). For skeleton representation, we present a general framework for the SV morphological skeleton representation of binary images. We study the properties of the SV morphological skeleton representation and derive conditions for its invertibility. We also develop an algorithm for the implementation of the SV morphological skeleton representation of binary images. The latter algorithm is based on the optimal construction of the SV structuring element mapping designed to minimize the cardinality of the SV morphological skeleton representation. Experimental results show the dramatic improvement in the performance of the SV morphological restoration and SV morphological skeleton representation algorithms in comparison to their translation-invariant counterparts.

  20. The abstract representations in speech processing.

    Science.gov (United States)

    Cutler, Anne

    2008-11-01

    Speech processing by human listeners derives meaning from acoustic input via intermediate steps involving abstract representations of what has been heard. Recent results from several lines of research are here brought together to shed light on the nature and role of these representations. In spoken-word recognition, representations of phonological form and of conceptual content are dissociable. This follows from the independence of patterns of priming for a word's form and its meaning. The nature of the phonological-form representations is determined not only by acoustic-phonetic input but also by other sources of information, including metalinguistic knowledge. This follows from evidence that listeners can store two forms as different without showing any evidence of being able to detect the difference in question when they listen to speech. The lexical representations are in turn separate from prelexical representations, which are also abstract in nature. This follows from evidence that perceptual learning about speaker-specific phoneme realization, induced on the basis of a few words, generalizes across the whole lexicon to inform the recognition of all words containing the same phoneme. The efficiency of human speech processing has its basis in the rapid execution of operations over abstract representations.

  1. Interactions between visual working memory representations.

    Science.gov (United States)

    Bae, Gi-Yeul; Luck, Steven J

    2017-11-01

    We investigated whether the representations of different objects are maintained independently in working memory or interact with each other. Observers were shown two sequentially presented orientations and required to reproduce each orientation after a delay. The sequential presentation minimized perceptual interactions so that we could isolate interactions between memory representations per se. We found that similar orientations were repelled from each other whereas dissimilar orientations were attracted to each other. In addition, when one of the items was given greater attentional priority by means of a cue, the representation of the high-priority item was not influenced very much by the orientation of the low-priority item, but the representation of the low-priority item was strongly influenced by the orientation of the high-priority item. This indicates that attention modulates the interactions between working memory representations. In addition, errors in the reported orientations of the two objects were positively correlated under some conditions, suggesting that representations of distinct objects may become grouped together in memory. Together, these results demonstrate that working-memory representations are not independent but instead interact with each other in a manner that depends on attentional priority.

  2. General regression and representation model for classification.

    Directory of Open Access Journals (Sweden)

    Jianjun Qian

    Full Text Available Recently, the regularized coding-based classification methods (e.g. SRC and CRC show a great potential for pattern classification. However, most existing coding methods assume that the representation residuals are uncorrelated. In real-world applications, this assumption does not hold. In this paper, we take account of the correlations of the representation residuals and develop a general regression and representation model (GRR for classification. GRR not only has advantages of CRC, but also takes full use of the prior information (e.g. the correlations between representation residuals and representation coefficients and the specific information (weight matrix of image pixels to enhance the classification performance. GRR uses the generalized Tikhonov regularization and K Nearest Neighbors to learn the prior information from the training data. Meanwhile, the specific information is obtained by using an iterative algorithm to update the feature (or image pixel weights of the test sample. With the proposed model as a platform, we design two classifiers: basic general regression and representation classifier (B-GRR and robust general regression and representation classifier (R-GRR. The experimental results demonstrate the performance advantages of proposed methods over state-of-the-art algorithms.

  3. Design democratization with communities: Drawing toward locally meaningful design

    DEFF Research Database (Denmark)

    Winschiers-Goagoses, Naska; Winschiers-Theophilus, Heike; Rodil, Kasper

    2012-01-01

    The authors present community drawing as meaningful representations to inform locally valid technology design. They investigate recognition within and across cultural borders, thereby exposing variances of localities. The study contributes to the still scarce body of empirical work on culturally...... meaningful development of visual representations and recognition, as part of a longitudinal research project in which we co-design a 3D visualization for a specific Namibian pilot site....

  4. Artistic Representation with Pulsed Holography

    International Nuclear Information System (INIS)

    Ishii, S

    2013-01-01

    This thesis describes artistic representation through pulsed holography. One of the prevalent practical problems in making holograms is object movement. Any movement of the object or film, including movement caused by acoustic vibration, has the same fatal results. One way of reducing the chance of movement is by ensuring that the exposure is very quick; using a pulsed laser can fulfill this objective. The attractiveness of using pulsed laser is based on the variety of materials or objects that can be recorded (e.g., liquid material or instantaneous scene of a moving object). One of the most interesting points about pulsed holograms is that some reconstructed images present us with completely different views of the real world. For example, the holographic image of liquid material does not appear fluid; it looks like a piece of hard glass that would produce a sharp sound upon tapping. In everyday life, we are unfamiliar with such an instantaneous scene. On the other hand, soft-textured materials such as a feather or wool differ from liquids when observed through holography. Using a pulsed hologram, we can sense the soft touch of the object or material with the help of realistic three-dimensional (3-D) images. The images allow us to realize the sense of touch in a way that resembles touching real objects. I had the opportunity to use a pulsed ruby laser soon after I started to work in the field of holography in 1979. Since then, I have made pulsed holograms of activities, including pouring water, breaking eggs, blowing soap bubbles, and scattering feathers and popcorn. I have also created holographic art with materials and objects, such as silk fiber, fabric, balloons, glass, flowers, and even the human body. Whenever I create art, I like to present the spectator with a new experience in perception. Therefore, I would like to introduce my experimental artwork through those pulsed holograms.

  5. Artificial limb representation in amputees.

    Science.gov (United States)

    van den Heiligenberg, Fiona M Z; Orlov, Tanya; Macdonald, Scott N; Duff, Eugene P; Henderson Slater, David; Beckmann, Christian F; Johansen-Berg, Heidi; Culham, Jody C; Makin, Tamar R

    2018-05-01

    The human brain contains multiple hand-selective areas, in both the sensorimotor and visual systems. Could our brain repurpose neural resources, originally developed for supporting hand function, to represent and control artificial limbs? We studied individuals with congenital or acquired hand-loss (hereafter one-handers) using functional MRI. We show that the more one-handers use an artificial limb (prosthesis) in their everyday life, the stronger visual hand-selective areas in the lateral occipitotemporal cortex respond to prosthesis images. This was found even when one-handers were presented with images of active prostheses that share the functionality of the hand but not necessarily its visual features (e.g. a 'hook' prosthesis). Further, we show that daily prosthesis usage determines large-scale inter-network communication across hand-selective areas. This was demonstrated by increased resting state functional connectivity between visual and sensorimotor hand-selective areas, proportional to the intensiveness of everyday prosthesis usage. Further analysis revealed a 3-fold coupling between prosthesis activity, visuomotor connectivity and usage, suggesting a possible role for the motor system in shaping use-dependent representation in visual hand-selective areas, and/or vice versa. Moreover, able-bodied control participants who routinely observe prosthesis usage (albeit less intensively than the prosthesis users) showed significantly weaker associations between degree of prosthesis observation and visual cortex activity or connectivity. Together, our findings suggest that altered daily motor behaviour facilitates prosthesis-related visual processing and shapes communication across hand-selective areas. This neurophysiological substrate for prosthesis embodiment may inspire rehabilitation approaches to improve usage of existing substitutionary devices and aid implementation of future assistive and augmentative technologies.

  6. Sparse representation of Gravitational Sound

    Science.gov (United States)

    Rebollo-Neira, Laura; Plastino, A.

    2018-03-01

    Gravitational Sound clips produced by the Laser Interferometer Gravitational-Wave Observatory (LIGO) and the Massachusetts Institute of Technology (MIT) are considered within the particular context of data reduction. We advance a procedure to this effect and show that these types of signals can be approximated with high quality using significantly fewer elementary components than those required within the standard orthogonal basis framework. Furthermore, a local measure sparsity is shown to render meaningful information about the variation of a signal along time, by generating a set of local sparsity values which is much smaller than the dimension of the signal. This point is further illustrated by recourse to a more complex signal, generated by Milde Science Communication to divulge Gravitational Sound in the form of a ring tone.

  7. Learning semantic histopathological representation for basal cell carcinoma classification

    Science.gov (United States)

    Gutiérrez, Ricardo; Rueda, Andrea; Romero, Eduardo

    2013-03-01

    Diagnosis of a histopathology glass slide is a complex process that involves accurate recognition of several structures, their function in the tissue and their relation with other structures. The way in which the pathologist represents the image content and the relations between those objects yields a better and accurate diagnoses. Therefore, an appropriate semantic representation of the image content will be useful in several analysis tasks such as cancer classification, tissue retrieval and histopahological image analysis, among others. Nevertheless, to automatically recognize those structures and extract their inner semantic meaning are still very challenging tasks. In this paper we introduce a new semantic representation that allows to describe histopathological concepts suitable for classification. The approach herein identify local concepts using a dictionary learning approach, i.e., the algorithm learns the most representative atoms from a set of random sampled patches, and then models the spatial relations among them by counting the co-occurrence between atoms, while penalizing the spatial distance. The proposed approach was compared with a bag-of-features representation in a tissue classification task. For this purpose, 240 histological microscopical fields of view, 24 per tissue class, were collected. Those images fed a Support Vector Machine classifier per class, using 120 images as train set and the remaining ones for testing, maintaining the same proportion of each concept in the train and test sets. The obtained classification results, averaged from 100 random partitions of training and test sets, shows that our approach is more sensitive in average than the bag-of-features representation in almost 6%.

  8. Understanding as Integration of Heterogeneous Representations

    Science.gov (United States)

    Martínez, Sergio F.

    2014-03-01

    The search for understanding is a major aim of science. Traditionally, understanding has been undervalued in the philosophy of science because of its psychological underpinnings; nowadays, however, it is widely recognized that epistemology cannot be divorced from psychology as sharp as traditional epistemology required. This eliminates the main obstacle to give scientific understanding due attention in philosophy of science. My aim in this paper is to describe an account of scientific understanding as an emergent feature of our mastering of different (causal) explanatory frameworks that takes place through the mastering of scientific practices. Different practices lead to different kinds of representations. Such representations are often heterogeneous. The integration of such representations constitute understanding.

  9. [Social and cultural representations in epilepsy awareness].

    Science.gov (United States)

    Arborio, Sophie

    2015-01-01

    Representations relating to epilepsy have evolved over the centuries, but the manifestations of epilepsy awaken archaic images linked to death, violence and disgust. Indeed, the generalised epileptic seizure symbolises a rupture with the surrounding environment, "informs it", through the loss of social codes which it causes. The social and cultural context, as well as medical knowledge, influences the representations of the disease. As a result, popular knowledge is founded on the social and cultural representations of a given era, in a given society. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  10. Shared Representations and the Translation Process

    DEFF Research Database (Denmark)

    Schaeffer, Moritz; Carl, Michael

    2015-01-01

    The purpose of the present chapter is to investigate automated processing during translation. We provide evidence from a translation priming study which suggests that translation involves activation of shared lexico-semantic and syntactical representations, i.e., the activation of features of both...... source and target language items which share one single cognitive representation. We argue that activation of shared representations facilitates automated processing. The chapter revises the literal translation hypothesis and the monitor model (Ivir 1981; Toury 1995; Tirkkonen-Condit 2005), and re...

  11. Shared Representations and the Translation Process

    DEFF Research Database (Denmark)

    Schaeffer, Moritz; Carl, Michael

    2013-01-01

    The purpose of the present paper is to investigate automated processing during translation. We provide evidence from a translation priming study which suggests that translation involves activation of shared lexico-semantic and syntactical representations, i.e., the activation of features of both...... source and target language items which share one single cognitive representation. We argue that activation of shared representations facilitates automated processing. The paper revises the literal translation hypothesis and the monitor model (Ivir 1981; Toury 1995; Tirkkonen-Condit 2005), and re...

  12. Representations of Multiple-Valued Logic Functions

    CERN Document Server

    Stankovic, Radomir S

    2012-01-01

    Compared to binary switching functions, multiple-valued functions offer more compact representations of the information content of signals modeled by logic functions and, therefore, their use fits very well in the general settings of data compression attempts and approaches. The first task in dealing with such signals is to provide mathematical methods for their representation in a way that will make their application in practice feasible.Representation of Multiple-Valued Logic Functions is aimed at providing an accessible introduction to these mathematical techniques that are necessary for ap

  13. Action representation: crosstalk between semantics and pragmatics.

    Science.gov (United States)

    Prinz, Wolfgang

    2014-03-01

    Marc Jeannerod pioneered a representational approach to movement and action. In his approach, motor representations provide both, declarative knowledge about action and procedural knowledge for action (action semantics and action pragmatics, respectively). Recent evidence from language comprehension and action simulation supports the claim that action pragmatics and action semantics draw on common representational resources, thus challenging the traditional divide between declarative and procedural action knowledge. To account for these observations, three kinds of theoretical frameworks are discussed: (i) semantics is grounded in pragmatics, (ii) pragmatics is anchored in semantics, and (iii) pragmatics is part and parcel of semantics. © 2013 Elsevier Ltd. All rights reserved.

  14. Death representation of caregivers in hospice.

    Science.gov (United States)

    Andruccioli, Jessica; Russo, Maria Maffia; Bruschi, Angela; Pedrabissi, Luigi; Sarti, Donatella; Monterubbianesi, Maria Cristina; Rossi, Sabina; Rocconi, Sabina; Raffaeli, William

    2012-11-01

    In this study, we investigated caregiver's death representation in hospice. The results presented here are a further analysis of the data collected in our previous study, concerning the evaluation of the caregiver in hospice. The data analysis of 24 caregivers of patients hospitalized in Rimini Hospice (Italy) underlined that caregivers avoiding death representation of the patient admitted to hospice had fewer protective factors (52.3%) and more risk factors (47.7%) than caregivers nonavoiding (66.5% and 33.5%, respectively). Caregivers avoiding death representation, moreover, experienced a greater distress (58%) than those nonavoiding (42%).

  15. Majority members' feelings about political representation of muslim immigrants

    NARCIS (Netherlands)

    Verkuyten, Maykel; Hindriks, Paul; Coenders, Marcel

    2016-01-01

    In three survey experimental studies among national samples of the native Dutch, we examined feelings towards Muslim immigrants' political party representation. The strategy of disengagement (reject political representation) was evaluated most positively, followed by the descriptive representation

  16. Gluing operation and form factors of local operators in N = 4 Super Yang-Mills theory

    Science.gov (United States)

    Bolshov, A. E.

    2018-04-01

    The gluing operation is an effective way to get form factors of both local and non-local operators starting from different representations of on-shell scattering amplitudes. In this paper it is shown how it works on the example of form factors of operators from stress-tensor operator supermultiplet in Grassmannian and spinor helicity representations.

  17. Bosonization, dual transformation and non-local hidden symmetry in two dimensions

    International Nuclear Information System (INIS)

    Hata, Hiroyuki

    1985-01-01

    The non-local hidden symmetry is investigated in the bosonized non-abelian Thirring model and the dual representation of the chiral model. In these representations the first non-local symmetry is spontaneously broken in naive pertubation theory. (orig.)

  18. Clinical implications of self-representations

    Indian Academy of Sciences (India)

    2016-01-15

    Jan 15, 2016 ... self has become an important focus in cognitive neuroscience in ... However, this 'motivational' evolutionary psychology approach to etiology is somewhat circular .... dependent development of self-representations aptly:.

  19. Discrimination and the aim of proportional representation

    DEFF Research Database (Denmark)

    Lippert-Rasmussen, Kasper

    2008-01-01

    Many organizations, companies, and so on are committed to certain representational aims as regards the composition of their workforce. One motivation for such aims is the assumption that numerical underrepresentation of groups manifests discrimination against them. In this article, I articulate...... representational aims in a way that best captures this rationale. My main claim is that the achievement of such representational aims is reducible to the elimination of the effects of wrongful discrimination on individuals and that this very important concern is, in principle, compatible with the representation...... of discrimination against numerically overrepresented groups, or overlook the innocently different ambitions of some numerically underrepresented groups. In relation to the latter point, I appeal to the fact that many luck egalitarians think justice should be ambition sensitive (but endowment insensitive). Also...

  20. The ARES High-level Intermediate Representation

    Energy Technology Data Exchange (ETDEWEB)

    Moss, Nicholas David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-03

    The LLVM intermediate representation (IR) lacks semantic constructs for depicting common high-performance operations such as parallel and concurrent execution, communication and synchronization. Currently, representing such semantics in LLVM requires either extending the intermediate form (a signi cant undertaking) or the use of ad hoc indirect means such as encoding them as intrinsics and/or the use of metadata constructs. In this paper we discuss a work in progress to explore the design and implementation of a new compilation stage and associated high-level intermediate form that is placed between the abstract syntax tree and when it is lowered to LLVM's IR. This highlevel representation is a superset of LLVM IR and supports the direct representation of these common parallel computing constructs along with the infrastructure for supporting analysis and transformation passes on this representation.