WorldWideScience

Sample records for nonorthogonal local basis-set

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-02-15

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

  3. 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...

  4. 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...

  5. 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...

  6. 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)

  7. 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

  8. Total-energy global optimizations using nonorthogonal localized orbitals

    International Nuclear Information System (INIS)

    Kim, J.; Mauri, F.; Galli, G.

    1995-01-01

    An energy functional for orbital-based O(N) calculations is proposed, which depends on a number of nonorthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground-state energy, without being trapped at local minima. The present approach overcomes the multiple-minima problem present within the original formulation of orbital-based O(N) methods; it therefore makes it possible to perform O(N) calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wave functions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground-state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems, and clusters are presented and discussed

  9. 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

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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}.

  18. 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

  19. 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...

  20. Quantum theory of exchange reactions: Use of nonorthogonal bases and coordinates

    International Nuclear Information System (INIS)

    Stechel, E.B.; Schmalz, T.G.; Light, J.C.

    1979-01-01

    A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal (''over-complete'') basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H+H 2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R-matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility

  1. 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

  2. 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

  3. Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene

    Science.gov (United States)

    Roychoudhury, Subhayan; O'Regan, David D.; Sanvito, Stefano

    2018-05-01

    Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.

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

    Science.gov (United States)

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

    2016-04-21

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

  5. Quantum gambling using three nonorthogonal states

    International Nuclear Information System (INIS)

    Hwang, Won-Young; Matsumoto, Keiji

    2002-01-01

    We provide a quantum gambling protocol using three (symmetric) nonorthogonal states. The bias of the proposed protocol is less than that of previous ones, making it more practical. We show that the proposed scheme is secure against nonentanglement attacks. The security of the proposed scheme against entanglement attacks is shown heuristically

  6. 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.

  7. 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.

  8. 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

  9. 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)

  10. Non-Orthogonal Opportunistic Beamforming: Performance Analysis and Implementation

    KAUST Repository

    Xia, Minghua; Wu, Yik-Chung; Aissa, Sonia

    2012-01-01

    be successfully served within a single transmission, non-orthogonal OBF can be applied to obtain lower worst-case delay among the users. On the other hand, if user traffic is heavy, non-orthogonal OBF is inferior to orthogonal OBF in terms of sum-rate and packet

  11. Optimized nonorthogonal transforms for image compression.

    Science.gov (United States)

    Guleryuz, O G; Orchard, M T

    1997-01-01

    The transform coding of images is analyzed from a common standpoint in order to generate a framework for the design of optimal transforms. It is argued that all transform coders are alike in the way they manipulate the data structure formed by transform coefficients. A general energy compaction measure is proposed to generate optimized transforms with desirable characteristics particularly suited to the simple transform coding operation of scalar quantization and entropy coding. It is shown that the optimal linear decoder (inverse transform) must be an optimal linear estimator, independent of the structure of the transform generating the coefficients. A formulation that sequentially optimizes the transforms is presented, and design equations and algorithms for its computation provided. The properties of the resulting transform systems are investigated. In particular, it is shown that the resulting basis are nonorthogonal and complete, producing energy compaction optimized, decorrelated transform coefficients. Quantization issues related to nonorthogonal expansion coefficients are addressed with a simple, efficient algorithm. Two implementations are discussed, and image coding examples are given. It is shown that the proposed design framework results in systems with superior energy compaction properties and excellent coding results.

  12. Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamond

    International Nuclear Information System (INIS)

    Roeder, H.; Silver, R.N.; Drabold, D.A.; Dong, J.J.

    1997-01-01

    The Kernel polynomial method (KPM) has been successfully applied to tight-binding electronic-structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S -1 H onto a vector. The multiplication of S -1 is performed using a preconditioned conjugate-gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e., O(N), although there is an overhead due to the additional conjugate-gradient part. We apply this method to a large scale electronic-structure calculation of amorphous diamond. copyright 1997 The American Physical Society

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Non-Orthogonal Opportunistic Beamforming: Performance Analysis and Implementation

    KAUST Repository

    Xia, Minghua

    2012-04-01

    Aiming to achieve the sum-rate capacity in multi-user multi-antenna systems where $N_t$ antennas are implemented at the transmitter, opportunistic beamforming (OBF) generates~$N_t$ orthonormal beams and serves $N_t$ users during each channel use, which results in high scheduling delay over the users, especially in densely populated networks. Non-orthogonal OBF with more than~$N_t$ transmit beams can be exploited to serve more users simultaneously and further decrease scheduling delay. However, the inter-beam interference will inevitably deteriorate the sum-rate. Therefore, there is a tradeoff between sum-rate and scheduling delay for non-orthogonal OBF. In this context, system performance and implementation of non-orthogonal OBF with $N>N_t$ beams are investigated in this paper. Specifically, it is analytically shown that non-orthogonal OBF is an interference-limited system as the number of users $K \\\\to \\\\infty$. When the inter-beam interference reaches its minimum for fixed $N_t$ and~$N$, the sum-rate scales as $N\\\\ln\\\\left(\\\\frac{N}{N-N_t}\\ ight)$ and it degrades monotonically with the number of beams $N$ for fixed $N_t$. On the contrary, the average scheduling delay is shown to scale as $\\\\frac{1}{N}K\\\\ln{K}$ channel uses and it improves monotonically with $N$. Furthermore, two practical non-orthogonal beamforming schemes are explicitly constructed and they are demonstrated to yield the minimum inter-beam interference for fixed $N_t$ and $N$. This study reveals that, if user traffic is light and one user can be successfully served within a single transmission, non-orthogonal OBF can be applied to obtain lower worst-case delay among the users. On the other hand, if user traffic is heavy, non-orthogonal OBF is inferior to orthogonal OBF in terms of sum-rate and packet delay.

  18. 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

  19. 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

  20. 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.

  1. Duality of quasilocal gravitational energy and charges with nonorthogonal boundaries

    International Nuclear Information System (INIS)

    Kim, Sung-Won; Kim, Won Tae; Oh, John J.; Yee, Ki Hyuk

    2003-01-01

    We study the duality of quasilocal energy and charges with nonorthogonal boundaries in the (2+1)-dimensional low-energy string theory. Quasilocal quantities shown in previous work and also some new variables arising from considering the nonorthogonal boundaries are presented, and the boost relations between these quantities are discussed. Moreover, we show that the dual properties of quasilocal variables, such as quasilocal energy density, momentum densities, surface stress densities, dilaton pressure densities, and Neveu-Schwarz charge density, are still valid in the moving observer's frame

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

    Science.gov (United States)

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

    2015-08-07

    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

  3. 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

  4. 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.

  5. 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...

  6. 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.

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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...

  16. Optimum unambiguous discrimination between subsets of nonorthogonal quantum states

    International Nuclear Information System (INIS)

    Sun Yuqing; Hillery, Mark; Bergou, Janos A.

    2002-01-01

    It is known that unambiguous discrimination among nonorthogonal but linearly independent quantum states is possible with a certain probability of success. Here, we consider a variant of that problem. Instead of discriminating among all of the different states, we shall only discriminate between two subsets of them. In particular, for the case of three nonorthogonal states, { vertical bar ψ 1 >, vertical bar ψ 2 >, vertical bar ψ 3 >}, we show that the optimal strategy to distinguish vertical bar ψ 1 > from the set { vertical bar ψ 2 >, vertical bar ψ 3 >} has a higher success rate than if we wish to discriminate among all three states. Somewhat surprisingly, for unambiguous discrimination the subsets need not be linearly independent. A fully analytical solution is presented, and we also show how to construct generalized interferometers (multiport) which provide an optical implementation of the optimal strategy

  17. Downlink scheduling using non-orthogonal uplink beams

    KAUST Repository

    Eltayeb, Mohammed E.

    2014-04-01

    Opportunistic schedulers rely on the feedback of the channel state information of users in order to perform user selection and downlink scheduling. This feedback increases with the number of users, and can lead to inefficient use of network resources and scheduling delays. We tackle the problem of feedback design, and propose a novel class of nonorthogonal codes to feed back channel state information. Users with favorable channel conditions simultaneously transmit their channel state information via non-orthogonal beams to the base station. The proposed formulation allows the base station to identify the strong users via a simple correlation process. After deriving the minimum required code length and closed-form expressions for the feedback load and downlink capacity, we show that i) the proposed algorithm reduces the feedback load while matching the achievable rate of full feedback algorithms operating over a noiseless feedback channel, and ii) the proposed codes are superior to the Gaussian codes.

  18. Downlink scheduling using non-orthogonal uplink beams

    KAUST Repository

    Eltayeb, Mohammed E.; Al-Naffouri, Tareq Y.; Bahrami, Hamid Reza Talesh

    2014-01-01

    Opportunistic schedulers rely on the feedback of the channel state information of users in order to perform user selection and downlink scheduling. This feedback increases with the number of users, and can lead to inefficient use of network resources and scheduling delays. We tackle the problem of feedback design, and propose a novel class of nonorthogonal codes to feed back channel state information. Users with favorable channel conditions simultaneously transmit their channel state information via non-orthogonal beams to the base station. The proposed formulation allows the base station to identify the strong users via a simple correlation process. After deriving the minimum required code length and closed-form expressions for the feedback load and downlink capacity, we show that i) the proposed algorithm reduces the feedback load while matching the achievable rate of full feedback algorithms operating over a noiseless feedback channel, and ii) the proposed codes are superior to the Gaussian codes.

  19. 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.

  20. 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.

  1. 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

  2. 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)

  3. 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

  4. 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)

  5. 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....

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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

  11. 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

  12. 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.

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

    DEFF Research Database (Denmark)

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

    1999-01-01

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

  14. 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

  15. Optimal linear detectors for nonorthogonal amplify-and-forward protocol

    KAUST Repository

    Ahmed, Qasim Zeeshan; Park, Kihong; Alouini, Mohamed-Slim; Aissa, Sonia

    2013-01-01

    In this paper, we propose optimal linear detectors for non-orthogonal amplify-and-forward cooperative protocol when considering a single-relay scenario. Two types of detectors are proposed based on the principles of minimum mean square error (MMSE) and minimum bit error rate (MBER). The MMSE detector minimizes the mean square error, while the MBER minimizes the system bit error rate (BER). Both detectors exhibit excellent BER performance with relatively low complexity as compared to the maximal likelihood (ML) detector. The BER performance of both detectors is superior to the channel inversion, the maximal ratio combining, and the biased ML detectors. © 2013 IEEE.

  16. Velocity field calculation for non-orthogonal numerical grids

    Energy Technology Data Exchange (ETDEWEB)

    Flach, G. P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-03-01

    Computational grids containing cell faces that do not align with an orthogonal (e.g. Cartesian, cylindrical) coordinate system are routinely encountered in porous-medium numerical simulations. Such grids are referred to in this study as non-orthogonal grids because some cell faces are not orthogonal to a coordinate system plane (e.g. xy, yz or xz plane in Cartesian coordinates). Non-orthogonal grids are routinely encountered at the Savannah River Site in porous-medium flow simulations for Performance Assessments and groundwater flow modeling. Examples include grid lines that conform to the sloping roof of a waste tank or disposal unit in a 2D Performance Assessment simulation, and grid surfaces that conform to undulating stratigraphic surfaces in a 3D groundwater flow model. Particle tracking is routinely performed after a porous-medium numerical flow simulation to better understand the dynamics of the flow field and/or as an approximate indication of the trajectory and timing of advective solute transport. Particle tracks are computed by integrating the velocity field from cell to cell starting from designated seed (starting) positions. An accurate velocity field is required to attain accurate particle tracks. However, many numerical simulation codes report only the volumetric flowrate (e.g. PORFLOW) and/or flux (flowrate divided by area) crossing cell faces. For an orthogonal grid, the normal flux at a cell face is a component of the Darcy velocity vector in the coordinate system, and the pore velocity for particle tracking is attained by dividing by water content. For a non-orthogonal grid, the flux normal to a cell face that lies outside a coordinate plane is not a true component of velocity with respect to the coordinate system. Nonetheless, normal fluxes are often taken as Darcy velocity components, either naively or with accepted approximation. To enable accurate particle tracking or otherwise present an accurate depiction of the velocity field for a non-orthogonal

  17. Optimal linear detectors for nonorthogonal amplify-and-forward protocol

    KAUST Repository

    Ahmed, Qasim Zeeshan

    2013-06-01

    In this paper, we propose optimal linear detectors for non-orthogonal amplify-and-forward cooperative protocol when considering a single-relay scenario. Two types of detectors are proposed based on the principles of minimum mean square error (MMSE) and minimum bit error rate (MBER). The MMSE detector minimizes the mean square error, while the MBER minimizes the system bit error rate (BER). Both detectors exhibit excellent BER performance with relatively low complexity as compared to the maximal likelihood (ML) detector. The BER performance of both detectors is superior to the channel inversion, the maximal ratio combining, and the biased ML detectors. © 2013 IEEE.

  18. 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

  19. 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.

  20. On the non-orthogonal sampling scheme for Gabor's signal expansion

    NARCIS (Netherlands)

    Bastiaans, M.J.; Leest, van A.J.; Veen, J.P.

    2000-01-01

    Gabor's signal expansion and the Gabor transform are formulated on a non-orthogonal time-frequency lattice instead of on the traditional rectangular lattice [1,2]. The reason for doing so is that a non-orthogonal sampling geometry might be better adapted to the form of the window functions (in the

  1. Gabor's signal expansion based on a non-orthogonal sampling geometry

    NARCIS (Netherlands)

    Bastiaans, M.J.; Caulfield, H. J.

    2002-01-01

    Gabor’s signal expansion and the Gabor transform are formulated on a nonorthogonal time-frequency lattice instead of on the traditional rectangular lattice. The reason for doing so is that a non-orthogonal sampling geometry might be better adapted to the form of the window functions (in the

  2. Opportunistic Nonorthogonal Packet Scheduling in Fixed Broadband Wireless Access Networks

    Directory of Open Access Journals (Sweden)

    Ahmed Mohamed H

    2006-01-01

    Full Text Available In order to mitigate high cochannel interference resulting from dense channel reuse, the interference management issues are often considered as essential part of scheduling schemes in fixed broadband wireless access (FBWA networks. To that end, a series of literature has been published recently, in which a group of base stations forms an interferer group (downlink transmissions from each base station become dominant interference for the users in other in-group base stations, and the scheduling scheme deployed in the group allows only one base station to transmit at a time. As a result of time orthogonality in transmissions, the dominant cochannel interferers are prevented, and hence the packet error rate can be improved. However, prohibiting concurrent transmissions in these orthogonal schemes introduces throughput penalty as well as higher end-to-end packet delay which might not be desirable for real-time services. In this paper, we utilize opportunistic nonorthogonality among the in-group transmissions whenever possible and propose a novel transmission scheduling scheme for FBWA networks. The proposed scheme, in contrast to the proactive interference avoidance techniques, strives for the improvements in delay and throughput efficiency. To facilitate opportunistic nonorthogonal transmissions in the interferer group, estimation of signal-to-interference-plus-noise ratio (SINR is required at the scheduler. We have observed from simulations that the proposed scheme outperforms the reference orthogonal scheme in terms of spectral efficiency, mean packet delay, and packet dropping rate.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-21

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

  4. 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.)

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. Influence of mesh non-orthogonality on numerical simulation of buoyant jet flows

    International Nuclear Information System (INIS)

    Ishigaki, Masahiro; Abe, Satoshi; Sibamoto, Yasuteru; Yonomoto, Taisuke

    2017-01-01

    Highlights: • Influence of mesh non-orthogonality on numerical solution of buoyant jet flows. • Buoyant jet flows are simulated with hexahedral and prismatic meshes. • Jet instability with prismatic meshes may be overestimated compared to that with hexahedral meshes. • Modified solvers that can reduce the influence of mesh non-orthogonality and reduce computation time are proposed. - Abstract: In the present research, we discuss the influence of mesh non-orthogonality on numerical solution of a type of buoyant flow. Buoyant jet flows are simulated numerically with hexahedral and prismatic mesh elements in an open source Computational Fluid Dynamics (CFD) code called “OpenFOAM”. Buoyant jet instability obtained with the prismatic meshes may be overestimated compared to that obtained with the hexahedral meshes when non-orthogonal correction is not applied in the code. Although the non-orthogonal correction method can improve the instability generated by mesh non-orthogonality, it may increase computation time required to reach a convergent solution. Thus, we propose modified solvers that can reduce the influence of mesh non-orthogonality and reduce the computation time compared to the existing solvers in OpenFOAM. It is demonstrated that calculations for a buoyant jet with a large temperature difference are performed faster by the modified solver.

  10. Influence of mesh non-orthogonality on numerical simulation of buoyant jet flows

    Energy Technology Data Exchange (ETDEWEB)

    Ishigaki, Masahiro, E-mail: ishigaki.masahiro@jaea.go.jp; Abe, Satoshi; Sibamoto, Yasuteru; Yonomoto, Taisuke

    2017-04-01

    Highlights: • Influence of mesh non-orthogonality on numerical solution of buoyant jet flows. • Buoyant jet flows are simulated with hexahedral and prismatic meshes. • Jet instability with prismatic meshes may be overestimated compared to that with hexahedral meshes. • Modified solvers that can reduce the influence of mesh non-orthogonality and reduce computation time are proposed. - Abstract: In the present research, we discuss the influence of mesh non-orthogonality on numerical solution of a type of buoyant flow. Buoyant jet flows are simulated numerically with hexahedral and prismatic mesh elements in an open source Computational Fluid Dynamics (CFD) code called “OpenFOAM”. Buoyant jet instability obtained with the prismatic meshes may be overestimated compared to that obtained with the hexahedral meshes when non-orthogonal correction is not applied in the code. Although the non-orthogonal correction method can improve the instability generated by mesh non-orthogonality, it may increase computation time required to reach a convergent solution. Thus, we propose modified solvers that can reduce the influence of mesh non-orthogonality and reduce the computation time compared to the existing solvers in OpenFOAM. It is demonstrated that calculations for a buoyant jet with a large temperature difference are performed faster by the modified solver.

  11. 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

  12. 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}.

  13. 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

  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. 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.

  16. 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

  17. 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...

  18. Nonorthogonality analysis of a thermoacoustic system with a premixed V-shaped flame

    International Nuclear Information System (INIS)

    Ji, Chenzhen; Zhao, Dan; Li, Xinyan; Li, Shihuai; Li, Junwei

    2014-01-01

    Highlights: • Nonorthogonality analysis of a choked thermoacoustic system is conducted. • A thermoacoustic model of a premixed V-shaped flame is developed. • Nonorthogonality is identified to arise from the boundary condition and the flame. • The contribution from the flame is shown to play a dominant role. • Eigenmodes nonorthogonality leads to transient growth of acoustic disturbances. - Abstract: Thermoacoustic instability occurs in many combustion systems, such as aero-engine afterburners, rocket motors, ramjets and gas turbines. It most often arises due to the coupling between unsteady heat release and acoustic waves. In this work, nonorthogonality analysis of a choked combustor with a gutter confined is conducted. Such configuration is used as a simplified model of the afterburner of an aero-engine. A thermoacoustic model is developed first to study the nonnormal interaction between acoustic disturbances and a premixed V-shaped flame anchored to the tip of the gutter. Eigenmode nonorthogonality analysis is then conducted. The thermoacoustic system is shown to be nonnormal and characterized by nonorthogonal eigenmodes. The nonorthogonality is identified to arise from both the complex boundary condition and the monopole-like flame. However, the contribution from the Robin-type boundary is approximately 1.5% of that from the flame. Thus the flame is identified to play a dominant role. One practical conclusions is that acoustic disturbances undergo transient growth in a combustion system with nonorthogonal eigenmodes. Such finite-time growth, which cannot be predicted by using classical linear theory might trigger high-amplitude self-sustained oscillations

  19. 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

  20. 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.

  1. 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.

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

    Science.gov (United States)

    Rohmer, Jeremy

    2016-04-01

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

  3. Downlink Non-Orthogonal Multiple Access (NOMA) in Poisson Networks

    KAUST Repository

    Ali, Konpal S.

    2018-03-21

    A network model is considered where Poisson distributed base stations transmit to $N$ power-domain non-orthogonal multiple access (NOMA) users (UEs) each that employ successive interference cancellation (SIC) for decoding. We propose three models for the clustering of NOMA UEs and consider two different ordering techniques for the NOMA UEs: mean signal power-based and instantaneous signal-to-intercell-interference-and-noise-ratio-based. For each technique, we present a signal-to-interference-and-noise ratio analysis for the coverage of the typical UE. We plot the rate region for the two-user case and show that neither ordering technique is consistently superior to the other. We propose two efficient algorithms for finding a feasible resource allocation that maximize the cell sum rate $\\\\mathcal{R}_{\\ m tot}$, for general $N$, constrained to: 1) a minimum rate $\\\\mathcal{T}$ for each UE, 2) identical rates for all UEs. We show the existence of: 1) an optimum $N$ that maximizes the constrained $\\\\mathcal{R}_{\\ m tot}$ given a set of network parameters, 2) a critical SIC level necessary for NOMA to outperform orthogonal multiple access. The results highlight the importance in choosing the network parameters $N$, the constraints, and the ordering technique to balance the $\\\\mathcal{R}_{\\ m tot}$ and fairness requirements. We also show that interference-aware UE clustering can significantly improve performance.

  4. Non-Orthogonal Multiple Access for Ubiquitous Wireless Sensor Networks.

    Science.gov (United States)

    Anwar, Asim; Seet, Boon-Chong; Ding, Zhiguo

    2018-02-08

    Ubiquitous wireless sensor networks (UWSNs) have become a critical technology for enabling smart cities and other ubiquitous monitoring applications. Their deployment, however, can be seriously hampered by the spectrum available to the sheer number of sensors for communication. To support the communication needs of UWSNs without requiring more spectrum resources, the power-domain non-orthogonal multiple access (NOMA) technique originally proposed for 5th Generation (5G) cellular networks is investigated for UWSNs for the first time in this paper. However, unlike 5G networks that operate in the licensed spectrum, UWSNs mostly operate in unlicensed spectrum where sensors also experience cross-technology interferences from other devices sharing the same spectrum. In this paper, we model the interferences from various sources at the sensors using stochastic geometry framework. To evaluate the performance, we derive a theorem and present new closed form expression for the outage probability of the sensors in a downlink scenario under interference limited environment. In addition, diversity analysis for the ordered NOMA users is performed. Based on the derived outage probability, we evaluate the average link throughput and energy consumption efficiency of NOMA against conventional orthogonal multiple access (OMA) technique in UWSNs. Further, the required computational complexity for the NOMA users is presented.

  5. Downlink Non-Orthogonal Multiple Access (NOMA) in Poisson Networks

    KAUST Repository

    Ali, Konpal S.; Haenggi, Martin; Elsawy, Hesham; Chaaban, Anas; Alouini, Mohamed-Slim

    2018-01-01

    A network model is considered where Poisson distributed base stations transmit to $N$ power-domain non-orthogonal multiple access (NOMA) users (UEs) each that employ successive interference cancellation (SIC) for decoding. We propose three models for the clustering of NOMA UEs and consider two different ordering techniques for the NOMA UEs: mean signal power-based and instantaneous signal-to-intercell-interference-and-noise-ratio-based. For each technique, we present a signal-to-interference-and-noise ratio analysis for the coverage of the typical UE. We plot the rate region for the two-user case and show that neither ordering technique is consistently superior to the other. We propose two efficient algorithms for finding a feasible resource allocation that maximize the cell sum rate $\\mathcal{R}_{\\rm tot}$, for general $N$, constrained to: 1) a minimum rate $\\mathcal{T}$ for each UE, 2) identical rates for all UEs. We show the existence of: 1) an optimum $N$ that maximizes the constrained $\\mathcal{R}_{\\rm tot}$ given a set of network parameters, 2) a critical SIC level necessary for NOMA to outperform orthogonal multiple access. The results highlight the importance in choosing the network parameters $N$, the constraints, and the ordering technique to balance the $\\mathcal{R}_{\\rm tot}$ and fairness requirements. We also show that interference-aware UE clustering can significantly improve performance.

  6. 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

  7. 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.

  8. Volume-of-fluid algorithm on a non-orthogonal grid

    International Nuclear Information System (INIS)

    Jang, W.; Lien, F.S.; Ji, H.

    2005-01-01

    In the present study, a novel VOF method on a non-orthogonal grid is proposed and tested for several benchmark problems, including a simple translation test, a reversed single vortex flow and a shearing flow, with the objective to demonstrate the feasibility and accuracy of the present approach. Excellent agreement between the solutions obtained on both orthogonal and non-orthogonal meshes is achieved. The sensitivity of various methods to the L 1 error in evaluating the interface normal and volume flux at each face of a non-orthogonal cell is examined. Time integration methods based on the operator-splitting approach in curvilinear coordinates, including the explicit-implicit (EX-IM) and explicit-explicit (EX-EX) combinations, are tested. (author)

  9. 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.

  10. Real-time detection and elimination of nonorthogonality error in interference fringe processing

    International Nuclear Information System (INIS)

    Hu Haijiang; Zhang Fengdeng

    2011-01-01

    In the measurement system of interference fringe, the nonorthogonality error is a main error source that influences the precision and accuracy of the measurement system. The detection and elimination of the error has been an important target. A novel method that only uses the cross-zero detection and the counting is proposed to detect and eliminate the nonorthogonality error in real time. This method can be simply realized by means of the digital logic device, because it does not invoke trigonometric functions and inverse trigonometric functions. And it can be widely used in the bidirectional subdivision systems of a Moire fringe and other optical instruments.

  11. Intrinsic Regularization in a Lorentz invariant non-orthogonal Euclidean Space

    OpenAIRE

    Tornow, Carmen

    2006-01-01

    It is shown that the Lorentz transformations can be derived for a non-orthogonal Euclidean space. In this geometry one finds the same relations of special relativity as the ones known from the orthogonal Minkowski space. In order to illustrate the advantage of a non-orthogonal Euclidean metric the two-point Green’s function at x = 0 for a self-interacting scalar field is calculated. In contrast to the Minkowski space the one loop mass correction derived from this function gives a convergent r...

  12. 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.

  13. 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

  14. 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.)

  15. 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.

  16. 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

  17. 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.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

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

    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.

  20. 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

  1. 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

  2. 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.

  3. 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.

  4. 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

  5. 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.

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

    Czech Academy of Sciences Publication Activity Database

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

    2012-01-01

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

  7. 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

  8. 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.

  9. 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

  10. 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.

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

    Science.gov (United States)

    Ferenczy, György G

    2013-04-05

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

  12. The investigation of the non-orthogonal basis expansion method for a three-fermion system

    International Nuclear Information System (INIS)

    Baoqiu Chen; Kentucky Univ., Lexington, KY

    1992-01-01

    In this paper, the non-orthogonal basis expansion method has been extended to solve a three-fermion system. The radial wavefunction of such a system is expanded in terms of a non-orthogonal Gaussian basis. All matrix elements of the Hamiltonian, including the central, tensor and spin-orbit potentials are derived in analytical forms. The new method simplifies the three-body system calculations, which are usually rather tedious by other methods. The method can be used to calculate energies for both the ground state and low excited states and has been used further to investigate the other nuclear properties of a three-body system such as Λ 3 H. (Author)

  13. Dynamical electron diffraction simulation for non-orthogonal crystal system by a revised real space method.

    Science.gov (United States)

    Lv, C L; Liu, Q B; Cai, C Y; Huang, J; Zhou, G W; Wang, Y G

    2015-01-01

    In the transmission electron microscopy, a revised real space (RRS) method has been confirmed to be a more accurate dynamical electron diffraction simulation method for low-energy electron diffraction than the conventional multislice method (CMS). However, the RRS method can be only used to calculate the dynamical electron diffraction of orthogonal crystal system. In this work, the expression of the RRS method for non-orthogonal crystal system is derived. By taking Na2 Ti3 O7 and Si as examples, the correctness of the derived RRS formula for non-orthogonal crystal system is confirmed by testing the coincidence of numerical results of both sides of Schrödinger equation; moreover, the difference between the RRS method and the CMS for non-orthogonal crystal system is compared at the accelerating voltage range from 40 to 10 kV. Our results show that the CMS method is almost the same as the RRS method for the accelerating voltage above 40 kV. However, when the accelerating voltage is further lowered to 20 kV or below, the CMS method introduces significant errors, not only for the higher-order Laue zone diffractions, but also for zero-order Laue zone. These indicate that the RRS method for non-orthogonal crystal system is necessary to be used for more accurate dynamical simulation when the accelerating voltage is low. Furthermore, the reason for the increase of differences between those diffraction patterns calculated by the RRS method and the CMS method with the decrease of the accelerating voltage is discussed. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

  14. Unambiguous modification of nonorthogonal single- and two-photon polarization states

    International Nuclear Information System (INIS)

    Torres-Ruiz, F. A.; Aguirre, J.; Delgado, A.; Lima, G.; Neves, L.; Roa, L.; Saavedra, C.; Padua, S.

    2009-01-01

    In this paper we propose a probabilistic method which allows an unambiguous modification of two nonorthogonal quantum states. We experimentally implement this protocol by using two-photon polarization states generated in the process of spontaneous parametric down conversion. In the experiment, for codifying initial quantum states, we consider single-photon states and heralded detection. We show that the application of this protocol to entangled states allows a fine control of the amount of entanglement of the initial state.

  15. Non-orthogonal transmission in multi-user systems with Grassmannian beamforming

    KAUST Repository

    Xia, Minghua

    2011-06-01

    Aiming to achieve the sum-rate capacity in multiuser multi-input multi-output (MIMO) channels with N t antennas implemented at the transmitter, opportunistic beamforming (OBF) generates N t orthonormal beams and serves N t users during each transmission, which results in high scheduling delay over the users, especially in densely populated wireless networks. Non-orthogonal OBF with more than N t transmit beams can be exploited to serve more users simultaneously and further decreases scheduling delay. However, the inter-beam interference will inevitably deteriorate the sum-rate. Therefore, there is a tradeoff between the sum-rate and the increasing number of transmit beams. In this context, the sum-rate of non-orthogonal OBF with N > N t beams are studied, where the transmitter is based on the Grassmannian beamforming. Our results show that non-orthogonal OBF is an interference-limited system. Moreover, when the inter-beam interference reaches its minimum for fixed N t and N, the sum-rate scales as N ln (N/N-N t) and it decreases monotonically with N for fixed N t. Numerical results corroborate the accuracy of our analyses. © 2011 IEEE.

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

    Science.gov (United States)

    Simon, Sílvia; Duran, Miquel

    1997-08-01

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

  17. 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.

  18. 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....

  19. 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.

  20. A non-orthogonal decomposition of flows into discrete events

    Science.gov (United States)

    Boxx, Isaac; Lewalle, Jacques

    1998-11-01

    This work is based on the formula for the inverse Hermitian wavelet transform. A signal can be interpreted as a (non-unique) superposition of near-singular, partially overlapping events arising from Dirac functions and/or its derivatives combined with diffusion.( No dynamics implied: dimensionless diffusion is related to the definition of the analyzing wavelets.) These events correspond to local maxima of spectral energy density. We successfully fitted model events of various orders on a succession of fields, ranging from elementary signals to one-dimensional hot-wire traces. We document edge effects, event overlap and its implications on the algorithm. The interpretation of the discrete singularities as flow events (such as coherent structures) and the fundamental non-uniqueness of the decomposition are discussed. The dynamics of these events will be examined in the companion paper.

  1. 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.

  2. 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.

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

    Science.gov (United States)

    Rabli, Djamal; McCarroll, Ronald

    2018-02-01

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

  4. Development of 3D CFD code based on structured non-orthogonal grids

    International Nuclear Information System (INIS)

    Vaidya, Abhijeet Mohan; Maheshwari, Naresh Kumar; Rama Rao, A.

    2016-01-01

    Most of the nuclear industry problems involve complex geometries. Solution of flow and heat transfer over complex geometries is a very important requirement for designing new reactor systems. Hence development of a general purpose three dimensional (3D) CFD code is undertaken. For handling complex shape of computational domain, implementation on structured non-orthogonal coordinates is being done. The code is validated by comparing its results for 3D inclined lid driven cavity at different inclination angles and Reynolds numbers with OpenFOAM results. This paper contains formulation and validation of the new code developed. (author)

  5. On the Analytical Solution of Non-Orthogonal Stagnation Point Flow towards a Stretching Sheet

    DEFF Research Database (Denmark)

    Kimiaeifar, Amin; Bagheri, G. H.; Barari, Amin

    2011-01-01

    An analytical solution for non-orthogonal stagnation point for the steady flow of a viscous and incompressible fluid is presented. The governing nonlinear partial differential equations for the flow field are reduced to ordinary differential equations by using similarity transformations existed...... in the literature and are solved analytically by means of the Homotopy Analysis Method (HAM). The comparison of results from this paper and those published in the literature confirms the precise accuracy of the HAM. The resulting analytical equation from HAM is valid for entire physical domain and effective...

  6. Non-orthogonal configuration interaction for the calculation of multielectron excited states

    Energy Technology Data Exchange (ETDEWEB)

    Sundstrom, Eric J., E-mail: eric.jon.sundstrom@berkeley.edu; Head-Gordon, Martin [Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2014-03-21

    We apply Non-orthogonal Configuration Interaction (NOCI) to molecular systems where multielectron excitations, in this case double excitations, play a substantial role: the linear polyenes and β-carotene. We demonstrate that NOCI when applied to systems with extended conjugation, provides a qualitatively correct wavefunction at a fraction of the cost of many other multireference treatments. We also present a new extension to this method allowing for purification of higher-order spin states by utilizing Generalized Hartree-Fock Slater determinants and the details for computing 〈S{sup 2}〉 for the ground and excited states.

  7. A novel calibration method for non-orthogonal shaft laser theodolite measurement system

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Bin, E-mail: wubin@tju.edu.cn, E-mail: xueting@tju.edu.cn; Yang, Fengting; Ding, Wen [State Key Laboratory of Precision Measuring Technology and Instruments, Tianjin University, Tianjin 300072 (China); Xue, Ting, E-mail: wubin@tju.edu.cn, E-mail: xueting@tju.edu.cn [College of Electrical Engineering and Automation, Tianjin Key Laboratory of Process Measurement and Control, Tianjin University, Tianjin 300072 (China)

    2016-03-15

    Non-orthogonal shaft laser theodolite (N-theodolite) is a new kind of large-scale metrological instrument made up by two rotary tables and one collimated laser. There are three axes for an N-theodolite. According to naming conventions in traditional theodolite, rotary axes of two rotary tables are called as horizontal axis and vertical axis, respectively, and the collimated laser beam is named as sight axis. And the difference between N-theodolite and traditional theodolite is obvious, since the former one with no orthogonal and intersecting accuracy requirements. So the calibration method for traditional theodolite is no longer suitable for N-theodolite, while the calibration method applied currently is really complicated. Thus this paper introduces a novel calibration method for non-orthogonal shaft laser theodolite measurement system to simplify the procedure and to improve the calibration accuracy. A simple two-step process, calibration for intrinsic parameters and for extrinsic parameters, is proposed by the novel method. And experiments have shown its efficiency and accuracy.

  8. 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.

  9. 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.

  10. Nonorthogonal multiple access and carrierless amplitude phase modulation for flexible multiuser provisioning in 5G mobile networks

    NARCIS (Netherlands)

    Altabas, J.A.; Rommel, S.; Puerta, R.; Izquierdo, D.; Ignacio Garces, J.; Antonio Lazaro, J.; Vegas Olmos, J.J.; Tafur Monroy, I.

    2017-01-01

    In this paper, a combined nonorthogonal multiple access (NOMA) and multiband carrierless amplitude phase modulation (multiCAP) scheme is proposed for capacity enhancement of and flexible resource provisioning in 5G mobile networks. The proposed scheme is experimentally evaluated over a W-band

  11. Removal of nonorthogonality in the Born theory used for study of electron capture in high energy ion-atom collisions

    International Nuclear Information System (INIS)

    Kimura, M.

    1989-01-01

    We show the complete removal of the nonorthogonality of wave functions between initial and final states in the Born theory. Hence, this treatment offers more realistic electron capture cross sections in high energy ion-atom collisions. Representative results for resonant electron capture in H + + H collision are discussed in conjunction with other perturbative results. 10 refs., 1 fig

  12. 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

  13. RSA calibration accuracy of a fluoroscopy-based system using nonorthogonal images for measuring functional kinematics

    International Nuclear Information System (INIS)

    Kedgley, Angela E.; Jenkyn, Thomas R.

    2009-01-01

    When performing radiostereometric analysis (RSA) in a clinical setting it may be desirable to orient the two imaging devices nonorthogonally to obtain the best views of an anatomical structure. In this study, a calibration frame was constructed that allowed the relative angles of fiducial and control planes to be adjusted. Precision and accuracy were quantified across multiple trials and orientations. The 90 deg. frame was always of equivalent or greater accuracy than a calibration frame with the fiducial and control planes aligned parallel to the image intensifiers. This study also showed that RSA may be performed with imaging devices at relative angles other than 90 deg. without compromising accuracy. This allows researchers greater freedom in positioning equipment.

  14. Mixing on a spherical shell by cutting and shuffling with non-orthogonal rotation axes

    Science.gov (United States)

    Lynn, Thomas; Umbanhowar, Paul; Ottino, Julio; Lueptow, Richard

    2017-11-01

    We examine a dynamical system that models the mixing of granular material in a half-filled spherical tumbler rotated about two horizontal alternating axes by using the machinery of cutting and shuffling through piecewise-isometries (PWI). Previous restrictions on how the domain is cut and shuffled are relaxed to allow non-orthogonal axes of rotation. Mixing is not only dependent on the amount of rotation used to induce mixing, but also on the relative orientation of the rotation axes. Well mixed regions within the PWI, which have a high density of cuts, typically interact with the periodic cutting boundary for both rotation axes. However, there are parameter combinations where the two rotations cut distinctly separate regions. The three-parameter space (a rotation about each axis and the relative orientation of the axes) is rich with detailed mixing features such as fractal boundaries and elliptic-like non-mixing regions. Supported by National Science Foundation Grant No. CMMI-1435065.

  15. 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.

  16. 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...

  17. 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.

  18. 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...

  19. 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

  20. 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

  1. Development of non-orthogonal and 2-dimensional numerical code TFC2D-BFC for fluid flow

    International Nuclear Information System (INIS)

    Park, Ju Yeop; In, Wang Kee; Chun, Tae Hyun; Oh, Dong Seok

    2000-09-01

    The development of algorithm for three dimensional non-orthogonal coordinate system has been made. The algorithm adopts a non-staggered grid system, Cartesian velocity components for independent variables of momentum equations and a SIMPLER algorithm for a pressure correction equation. Except the pressure correction method, the selected grid system and the selected independent variables for momentum equations have been widely used in a commercial code. It is well known that the SIMPLER is superior to the SIMPLE algorithm in the view of convergence rate. Using this algorithm, a two dimensional non-orthogonal numerical code has been completed. The code adopts a structured single square block in a computational domain with a uniform mesh interval. Consequently, any solid body existing in a flow field can be implemented in the numerical code through a blocked-off method which was devised by Patankar

  2. Non-Orthogonal Multiple Access for Large-Scale 5G Networks: Interference Aware Design

    KAUST Repository

    Ali, Konpal S.

    2017-09-18

    Non-orthogonal multiple access (NOMA) is promoted as a key component of 5G cellular networks. As the name implies, NOMA operation introduces intracell interference (i.e., interference arising within the cell) to the cellular operation. The intracell interference is managed by careful NOMA design (e.g., user clustering and resource allocation) along with successive interference cancellation. However, most of the proposed NOMA designs are agnostic to intercell interference (i.e., interference from outside the cell), which is a major performance limiting parameter in 5G networks. This article sheds light on the drastic negative-impact of intercell interference on the NOMA performance and advocates interference-aware NOMA design that jointly accounts for both intracell and intercell interference. To this end, a case study for fair NOMA operation is presented and intercell interference mitigation techniques for NOMA networks are discussed. This article also investigates the potential of integrating NOMA with two important 5G transmission schemes, namely, full duplex and device-to-device communication. This is important since the ambitious performance defined by the 3rd Generation Partnership Project (3GPP) for 5G is foreseen to be realized via seamless integration of several new technologies and transmission techniques.

  3. Linear transceiver design for nonorthogonal amplify-and-forward protocol using a bit error rate criterion

    KAUST Repository

    Ahmed, Qasim Zeeshan

    2014-04-01

    The ever growing demand of higher data rates can now be addressed by exploiting cooperative diversity. This form of diversity has become a fundamental technique for achieving spatial diversity by exploiting the presence of idle users in the network. This has led to new challenges in terms of designing new protocols and detectors for cooperative communications. Among various amplify-and-forward (AF) protocols, the half duplex non-orthogonal amplify-and-forward (NAF) protocol is superior to other AF schemes in terms of error performance and capacity. However, this superiority is achieved at the cost of higher receiver complexity. Furthermore, in order to exploit the full diversity of the system an optimal precoder is required. In this paper, an optimal joint linear transceiver is proposed for the NAF protocol. This transceiver operates on the principles of minimum bit error rate (BER), and is referred as joint bit error rate (JBER) detector. The BER performance of JBER detector is superior to all the proposed linear detectors such as channel inversion, the maximal ratio combining, the biased maximum likelihood detectors, and the minimum mean square error. The proposed transceiver also outperforms previous precoders designed for the NAF protocol. © 2002-2012 IEEE.

  4. 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.

  5. 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.

  6. 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

  7. Conversion from non-orthogonally to orthogonally polarized optical single-sideband modulation using optically injected semiconductor lasers.

    Science.gov (United States)

    Hung, Yu-Han; Tseng, Chin-Hao; Hwang, Sheng-Kwang

    2018-06-01

    This Letter investigates an optically injected semiconductor laser for conversion from non-orthogonally to orthogonally polarized optical single-sideband modulation. The underlying mechanism relies solely on nonlinear laser characteristics and, thus, only a typical semiconductor laser is required as the key conversion unit. This conversion can be achieved for a broadly tunable frequency range up to at least 65 GHz. After conversion, the microwave phase quality, including linewidth and phase noise, is mostly preserved, and simultaneous microwave amplification up to 23 dB is feasible.

  8. Performance of Non-Orthogonal Multiple Access (NOMA) in mmWave wireless communications for 5G networks

    DEFF Research Database (Denmark)

    Marcano, Andrea; Christiansen, Henrik Lehrmann

    2017-01-01

    Among the key technologies that have been identified as capacity boosters for fifth generation - 5G - mobile networks, are millimeter wave (mmWave) transmissions and non-orthogonal multiple access (NOMA). The large amount of spectrum available at mmWave frequencies combined with a more effective...... use of available resources, helps improving the overall capacity. NOMA, unlike orthogonal multiple access (OMA) methods, allows sharing the same frequency resources at the same time, by implementing adaptive power allocation. In this paper we present a performance analysis of NOMA in mmWave cells...

  9. 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.)

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

    Science.gov (United States)

    Kähler, Sven; Olsen, Jeppe

    2017-11-01

    A computational method is presented for systems that require high-level treatments of static and dynamic electron correlation but cannot be treated using conventional complete active space self-consistent field-based methods due to the required size of the active space. Our method introduces an efficient algorithm for perturbative dynamic correlation corrections for compact non-orthogonal MCSCF calculations. In the algorithm, biorthonormal expansions of orbitals and CI-wave functions are used to reduce the scaling of the performance determining step from quadratic to linear in the number of configurations. We describe a hierarchy of configuration spaces that can be chosen for the active space. Potential curves for the nitrogen molecule and the chromium dimer are compared for different configuration spaces. Already the most compact spaces yield qualitatively correct potentials that with increasing size of configuration spaces systematically approach complete active space results.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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.

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

    Science.gov (United States)

    Chen, Zhenhua; Chen, Xun; Wu, Wei

    2013-04-01

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

  9. 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

  10. 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

  11. New non-orthogonality treatment for atmospheric boundary layer flow simulation above highly non-uniform terrains

    Directory of Open Access Journals (Sweden)

    Mirkov Nikola S.

    2016-01-01

    Full Text Available In this paper we validate an improved finite volume approximation of Reynolds Averaged Navier-Stokes equations for simulation of wind flows in body-fitted grids generated by algebraic extrusion from digital terrain elevation data, proposed in N. Mirkov et. al. J. Comput. Phys. 287, 18-45(2015, [1]. The approach is based on second-order accurate finite volume method with collocated variable arrangement and pressure-velocity coupling trough SIMPLE algorithm. The main objective is the attenuation of spurious pressure field oscillations in regions with discontinuity in grid line slopes, as encountered in grids representing highly non-uniform terrains. Moreover, the approach relaxes the need for grid generation based on elliptic PDEs or grid smoothing by applying fixed point iterations (i.e. Gauss-Seidel to initial grid node positions resulting from algebraic grid generators. Drawbacks of previous approaches which ignored treatment of finite volume grid cell cases with intersection point offset in non-orthogonality corrections are removed. Application to real-life wind farm project at Dobrič (Srvljig, Serbia is used to assess the effectiveness of the method. The results validate the view in which accurate discretization of governing equations play more important role than the choice of turbulence modelling closures. [Projekat Ministarstva nauke Republike Srbije, br. TR-33036

  12. Distributed detection in UWB sensor networks under non-orthogonal Nakagami-m fading

    KAUST Repository

    Mehbodniya, Abolfazl

    2011-09-01

    Several attractive features of ultra wideband (UWB) communications make it a good candidate for physical-layer of wireless sensor networks (WSN). These features include low power consumption, low complexity and low cost of implementation. In this paper, we present an opportunistic power assignment strategy for distributed detection in parallel fusion WSNs, considering a Nakagami-m fading model for the communication channel and time-hopping (TH) UWB for the transmitter circuit of the sensor nodes. In a parallel fusion WSN, local decisions are made by local sensors and transmitted through wireless channels to a fusion center. The fusion center processes the information and makes the final decision. Simulation results are provided for the global probability of detection error and relative performance gain to evaluate the efficiency of the proposed power assignment strategy in different fading environments. © 2011 IEEE.

  13. Comparison of the convergence properties of linear-scaling electronic-structure schemes for nonorthogonal bases

    International Nuclear Information System (INIS)

    Stephan, Uwe

    2000-01-01

    This paper presents a detailed comparison of the convergence properties of density-matrix and localized-orbital O(N) functionals within 512-atom cells of amorphous carbon using a first-principles local-orbital Hamiltonian. The functionals were minimized by means of the conventional but tensorially incorrect covariant derivatives as well as the correct contravariant derivatives. While the correct derivatives result in a much faster minimization, the energies obtained in this case are somewhat higher compared to using the covariant derivatives. However, we present a representation of the density-matrix functional which requires shorter minimization times and yet returns more accurate energies for practical sizes of the localization regions. Furthermore, while the density-matrix functional is superior in efficiency to the orbital-based functional when using the incorrect derivatives, both functionals exhibit similar decay properties in terms of conjugate-gradient iterations for the correct derivatives. This makes the orbital-based functional faster, especially when minimal sets of Wannier-like functions and projected initial functions can be used

  14. 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

  15. 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.

  16. Local Gaussian approximation in the generator coordinate method

    International Nuclear Information System (INIS)

    Onishi, Naoki; Une, Tsutomu.

    1975-01-01

    A transformation from a non-orthogonal representation to an orthogonal representation of wave functions is studied in the generator coordinate method. A differential equation can be obtained by the transformation for a case that the eigenvalue equation of the overlap kernel is solvable. By assuming local Gaussian overlap, we derive a Schroedinger-type equation for the collective motion from the Hill-Wheeler integral equation. (auth.)

  17. Local Gaussian approximation in the generator coordinate method

    Energy Technology Data Exchange (ETDEWEB)

    Onishi, N [Tokyo Univ. (Japan). Coll. of General Education; Une, Tsutomu

    1975-02-01

    A transformation from a non-orthogonal representation to an orthogonal representation of wave functions is studied in the generator coordinate method. A differential equation can be obtained by the transformation for a case that the eigenvalue equation of the overlap kernel is solvable. By assuming local Gaussian overlap, we derive a Schroedinger-type equation for the collective motion from the Hill-Wheeler integral equation.

  18. The influence of boundary conditions on resonant frequencies of cavities in 3-D FDTD algorithm using non-orthogonal co-ordinates

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, L.; Tong, L.S. [Southeast Univ., Nanjing (China). Research Inst. of Electronics; Carter, R.G. [Lancaster Univ. (United Kingdom). Engineering Dept.

    1994-09-01

    The 3-dimensional finite-difference time-domain method in non-orthogonal co-ordinates (non-standard FDTD) is used to calculate the frequencies of resonators. The numerical boundary conditions of the method are presented. The Influences of boundary conditions and discrete meshes on the numerical accuracy are investigated. The authors present the nonstandard FDTD method using the boundary-orthogonal mesh and equivalent dielectric constant so that the error is reduced from 8.66% to 3.0% for the cylindrical cavity loaded by a dielectric button.

  19. Multiple-copy state discrimination: Thinking globally, acting locally

    International Nuclear Information System (INIS)

    Higgins, B. L.; Pryde, G. J.; Wiseman, H. M.; Doherty, A. C.; Bartlett, S. D.

    2011-01-01

    We theoretically investigate schemes to discriminate between two nonorthogonal quantum states given multiple copies. We consider a number of state discrimination schemes as applied to nonorthogonal, mixed states of a qubit. In particular, we examine the difference that local and global optimization of local measurements makes to the probability of obtaining an erroneous result, in the regime of finite numbers of copies N, and in the asymptotic limit as N→∞. Five schemes are considered: optimal collective measurements over all copies, locally optimal local measurements in a fixed single-qubit measurement basis, globally optimal fixed local measurements, locally optimal adaptive local measurements, and globally optimal adaptive local measurements. Here an adaptive measurement is one in which the measurement basis can depend on prior measurement results. For each of these measurement schemes we determine the probability of error (for finite N) and the scaling of this error in the asymptotic limit. In the asymptotic limit, it is known analytically (and we verify numerically) that adaptive schemes have no advantage over the optimal fixed local scheme. Here we show moreover that, in this limit, the most naive scheme (locally optimal fixed local measurements) is as good as any noncollective scheme except for states with less than 2% mixture. For finite N, however, the most sophisticated local scheme (globally optimal adaptive local measurements) is better than any other noncollective scheme for any degree of mixture.

  20. 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...

  1. A study of the effects of grid non-orthogonality on the solution of shallow water equations in boundary-fitted coordinate systems

    CERN Document Server

    Sankaranarayanan, S

    2003-01-01

    In the present study, an existing two-dimensional boundary-fitted model [J. Hydraul. Eng.-ASCE 122 (9) (1996) 512] is used to study the effect of grid non-orthogonality on the solution of shallow water equations using boundary-fitted grids. The linearized two-dimensional shallow water equations are expressed in terms of the grid angle and aspect ratio. The truncation errors of the finite difference approximations used in the solution of the governing equations are shown to be dependent on the grid angle and the aspect ratio. The coefficient of the truncation error was shown to increase, with the decrease in the grid angle. The RMS errors in model predicted surface elevations and velocities for the case of seiching in a rectangular basin are found to increase gradually, as the grid resolution decreases from 174 to 80 gridpoints per wavelength or as the grid angle decreases from 90 deg. to 50 deg. and increases rather sharply for a grid angle of 30 deg. at grid resolutions less than 80 gridpoints per wavelength...

  2. 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).

  3. 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.

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

    Science.gov (United States)

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

    2017-06-01

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

  5. 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

  6. Non-orthogonal tensor diagonalization

    Czech Academy of Sciences Publication Activity Database

    Tichavský, Petr; Phan, A. H.; Cichocki, A.

    2017-01-01

    Roč. 138, č. 1 (2017), s. 313-320 ISSN 0165-1684 R&D Projects: GA ČR(CZ) GA14-13713S; GA ČR GA17-00902S Institutional support: RVO:67985556 Keywords : multilinear models * canonical polyadic decomposition * parallel factor analysis Subject RIV: BB - Applied Statistics, Operational Research OBOR OECD: Statistics and probability Impact factor: 3.110, year: 2016 http://library.utia.cas.cz/separaty/2017/SI/tichavsky-0474387.pdf

  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. 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

  9. 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

  10. Local copying of orthogonal entangled quantum states

    International Nuclear Information System (INIS)

    Anselmi, Fabio; Chefles, Anthony; Plenio, Martin B

    2004-01-01

    In classical information theory one can, in principle, produce a perfect copy of any input state. In quantum information theory, the no cloning theorem prohibits exact copying of non-orthogonal states. Moreover, if we wish to copy multiparticle entangled states and can perform only local operations and classical communication (LOCC), then further restrictions apply. We investigate the problem of copying orthogonal, entangled quantum states with an entangled blank state under the restriction to LOCC. Throughout, the subsystems have finite dimension D. We show that if all of the states to be copied are non-maximally entangled, then novel LOCC copying procedures based on entanglement catalysis are possible. We then study in detail the LOCC copying problem where both the blank state and at least one of the states to be copied are maximally entangled. For this to be possible, we find that all the states to be copied must be maximally entangled. We obtain a necessary and sufficient condition for LOCC copying under these conditions. For two orthogonal, maximally entangled states, we provide the general solution to this condition. We use it to show that for D = 2, 3, any pair of orthogonal, maximally entangled states can be locally copied using a maximally entangled blank state. However, we also show that for any D which is not prime, one can construct pairs of such states for which this is impossible

  11. 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

  12. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions

    Energy Technology Data Exchange (ETDEWEB)

    Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-05-28

    Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.

  13. 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

  14. 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.

  15. 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.

  16. 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...

  17. 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...

  18. Localized superconductors

    International Nuclear Information System (INIS)

    Ma, M.; Lee, P.A.

    1985-01-01

    We study the effects of Anderson localization on superconductivity by using a Bardeen-Cooper-Schrieffer (BCS)-type trial wave function which pairs electrons in exact time-reversed eigenstates of the single-particle Hamiltonian. Within this approximation, and neglecting localization effects on the effective Coulomb repulsion and the electron-phonon coupling, we find that superconductivity persists below the mobility edge. In fact, Anderson's theorem is valid in the localized phase as long as rhoΔ 0 L/sup d/ > 1 (rho is the density of states averaged over +- Δ 0 of the Fermi energy, Δ 0 the BCS gap parameter, and L the localization length). Hence the gap order parameter Δ(r) remains uniform in space at the BCS value Δ 0 . The superfluid density and response to electromagnetic perturbations, however, show marked differences from the ''dirty superconductor'' regime. For rhoΔ 0 L/sup d/ < 1, Δ(r) fluctuates spatially and eventually drops to zero. In the limit when states are site localized, the system crosses over into the ''Anderson negative-U glass.'' Considerations beyond the trial wave-function approximation will speed up the destruction of superconductivity. The superconductor formed from localized states has the property that its quasiparticle excitations are also localized. Such excitations can be probed by observing the normal current in a tunneling junction

  19. Localized Scleroderma

    Science.gov (United States)

    ... How Is Localized Scleroderma Diagnosed? Doctors who are familiar with scleroderma, or who are experts at examining ... systemic treatment with a medication or other treatment interventions (for example, ultraviolet light), are reserved for more ...

  20. Locals Collection

    Directory of Open Access Journals (Sweden)

    Stephen Hastings-King

    2010-03-01

    Full Text Available A locals collection is a set of parameters that are used to delimit data-mining operations. This piece uses a collection of locals from around Essex Massachusetts to shape and delimit an interrogation of post-reality in contemporary America. It explores the notion of crisis, the possibility of a crisis of empire that may or may not emerge in a media-space that does not allow crisis of empire to be mentioned and relations this maybe-crisis to the various levels of economic dysfunction that have become evident since late 2008. But mostly this piece explores ways in which particular stories about particular people do and do not link/link to these larger-scale narratives. This is the first of a potential series of locals collections that will mine the American post-real.

  1. Quantum mechanics in an evolving Hilbert space

    Science.gov (United States)

    Artacho, Emilio; O'Regan, David D.

    2017-03-01

    Many basis sets for electronic structure calculations evolve with varying external parameters, such as moving atoms in dynamic simulations, giving rise to extra derivative terms in the dynamical equations. Here we revisit these derivatives in the context of differential geometry, thereby obtaining a more transparent formalization, and a geometrical perspective for better understanding the resulting equations. The effect of the evolution of the basis set within the spanned Hilbert space separates explicitly from the effect of the turning of the space itself when moving in parameter space, as the tangent space turns when moving in a curved space. New insights are obtained using familiar concepts in that context such as the Riemann curvature. The differential geometry is not strictly that for curved spaces as in general relativity, a more adequate mathematical framework being provided by fiber bundles. The language used here, however, will be restricted to tensors and basic quantum mechanics. The local gauge implied by a smoothly varying basis set readily connects with Berry's formalism for geometric phases. Generalized expressions for the Berry connection and curvature are obtained for a parameter-dependent occupied Hilbert space spanned by nonorthogonal Wannier functions. The formalism is applicable to basis sets made of atomic-like orbitals and also more adaptative moving basis functions (such as in methods using Wannier functions as intermediate or support bases), but should also apply to other situations in which nonorthogonal functions or related projectors should arise. The formalism is applied to the time-dependent quantum evolution of electrons for moving atoms. The geometric insights provided here allow us to propose new finite-difference time integrators, and also better understand those already proposed.

  2. Local equilibrium

    Energy Technology Data Exchange (ETDEWEB)

    Anon.

    1984-12-15

    From 3-6 September the First International Workshop on Local Equilibrium in Strong Interaction Physics took place in Bad-Honnef at the Physics Centre of the German Physical Society. A number of talks covered the experimental and theoretical investigation of the 'hotspots' effect, both in high energy particle physics and in intermediate energy nuclear physics.

  3. Net Locality

    DEFF Research Database (Denmark)

    de Souza e Silva, Adriana Araujo; Gordon, Eric

    Provides an introduction to the new theory of Net Locality and the profound effect on individuals and societies when everything is located or locatable. Describes net locality as an emerging form of location awareness central to all aspects of digital media, from mobile phones, to Google Maps......, to location-based social networks and games, such as Foursquare and facebook. Warns of the threats these technologies, such as data surveillance, present to our sense of privacy, while also outlining the opportunities for pro-social developments. Provides a theory of the web in the context of the history...... of emerging technologies, from GeoCities to GPS, Wi-Fi, Wiki Me, and Google Android....

  4. Local supertwistors

    International Nuclear Information System (INIS)

    Merkulov, S.A.

    1987-01-01

    Geometry of local supertwistors is investigated. It is proved that the Yang-Mills equations for the introduced ansatz for supertwistor connection are equivalent to free bach equations, describing the dynamics of N=1 conformal supergravity. Analogous interpretation of the dynamics of N=1 conformal supergravity coupled to a vector superfield is proposed. It is proved that any complex conformally right or left flat superspace automatically satisfies the Bach equations

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

    Indian Academy of Sciences (India)

    However, we know that IMHB is a weak bond and hence its RFC has to be a measure of bond strength. .... oxalic acid, 1,4-butanediol, and 1,2-ethanediol, where .... −59.0. −56.2. −62.8. −165.8 −59.4 −179.4 −170.9. Relative energies∗∗. HF.

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

    International Nuclear Information System (INIS)

    Aquilanti, Vincenzo; Tonzani, Stefano

    2004-01-01

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

  7. Accurate DFT-D3 Calculations in a Small Basis Set

    Czech Academy of Sciences Publication Activity Database

    Hostaš, Jiří; Řezáč, Jan

    2017-01-01

    Roč. 13, č. 8 (2017), s. 3575-3585 ISSN 1549-9618 R&D Projects: GA ČR(CZ) GJ16-11321Y Institutional support: RVO:61388963 Keywords : density functional theory * molecular orbital methods * quantum chemical methods Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 5.245, year: 2016

  8. 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%.

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

    Science.gov (United States)

    Mayer, István; Bakó, Imre

    2017-05-09

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

  10. Gaussian basis sets for highly excited and resonance states of helium

    Czech Academy of Sciences Publication Activity Database

    Kaprálová-Žďánská, Petra Ruth; Šmydke, Jan

    2013-01-01

    Roč. 138, č. 2 (2013), 024105 ISSN 0021-9606 R&D Projects: GA AV ČR IAAX00100903; GA MŠk(CZ) ME10046; GA ČR GAP205/11/0571 Institutional support: RVO:68378271 Keywords : approximation theory * Gaussian processes * ground states * helium neutral atoms * optimisation * resonant states * Rydberg states Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.122, year: 2013

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

    Czech Academy of Sciences Publication Activity Database

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

    2011-01-01

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

  12. Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

    Czech Academy of Sciences Publication Activity Database

    Platts, J. A.; Hill, J. G.; Riley, K. E.; Řezáč, Jan; Hobza, Pavel

    2013-01-01

    Roč. 9, č. 1 (2013), s. 330-337 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : plesset perturbation-theory * intermolecular interaction energies * density fitting approximations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-07-23

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

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

    Indian Academy of Sciences (India)

    Unknown

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

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

    CERN Document Server

    Avery, John Scales; Avery, James Emil

    2012-01-01

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

  16. Local supertwistors

    International Nuclear Information System (INIS)

    Merkulov, S.A.

    1987-01-01

    The geometry of local supertwistors is investigated. An ansatz on the form of the supertwistor superconnection is introduced. Because of this restriction on the form of such a superconnection the Yang-Mills equations for the superconnection turn out to be equivalent to the free Bach equations describing the dynamics of simple conformal supergravity. It is shown that the equations of motion of conformal supergravity interacting with a vector superfield admit an analogous interpretation. It is proved that an arbitrary conformally right-flat or left-flat superspace is automatically a solution of the Bach equations

  17. Model reduction of systems with localized nonlinearities.

    Energy Technology Data Exchange (ETDEWEB)

    Segalman, Daniel Joseph

    2006-03-01

    An LDRD funded approach to development of reduced order models for systems with local nonlinearities is presented. This method is particularly useful for problems of structural dynamics, but has potential application in other fields. The key elements of this approach are (1) employment of eigen modes of a reference linear system, (2) incorporation of basis functions with an appropriate discontinuity at the location of the nonlinearity. Galerkin solution using the above combination of basis functions appears to capture the dynamics of the system with a small basis set. For problems involving small amplitude dynamics, the addition of discontinuous (joint) modes appears to capture the nonlinear mechanics correctly while preserving the modal form of the predictions. For problems involving large amplitude dynamics of realistic joint models (macro-slip), the use of appropriate joint modes along with sufficient basis eigen modes to capture the frequencies of the system greatly enhances convergence, though the modal nature the result is lost. Also observed is that when joint modes are used in conjunction with a small number of elastic eigen modes in problems of macro-slip of realistic joint models, the resulting predictions are very similar to those of the full solution when seen through a low pass filter. This has significance both in terms of greatly reducing the number of degrees of freedom of the problem and in terms of facilitating the use of much larger time steps.

  18. Local Sustainability

    International Nuclear Information System (INIS)

    Carrizosa Umana, Julio

    1998-01-01

    The current polemic about the possibilities of sustainable development has led to a renovated interest for the topic of the sustainability of the communities and the local sustainability. In front of the global sustainability whose conditions have been exposed by systemic ecologists and for macro economists, the sustainability of specific places arises in the planet whose conditions are object of study of the ecology of landscapes, of the ecological economy, of the cultural anthropology, of the environmental sociology and naturally, of the integral environmentalism. In this discussion the Colombian case charges unusual interest to be one of the few countries of Latin America, where a very dense net of municipalities exists, each one with its urban helmet and with a position and some functions defined by the political constitution of the nation. This net of municipalities and of urban helmets it also constitutes net of alternative to the current macro-cephalic situation. As well as Bogota grew, in a hundred years, of less than a hundred thousand inhabitants to six million inhabitants, each one of these municipalities contains a potential of growth that depends on the characteristics of its ecological, social, economic and politic sustainability

  19. Electronic structure of {alpha}-Al{sub 2}O{sub 3} slabs: A local environment study

    Energy Technology Data Exchange (ETDEWEB)

    Darriba, German N., E-mail: darriba@fisica.unlp.edu.ar [Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina); Faccio, Ricardo [Crystallography, Solid State and Materials Laboratory (Cryssmat-Lab), DETEMA, Facultad de Quimica, Universidad de la Republica, Gral. Flores 2124, P.O. Box 1157, Montevideo (Uruguay); Centro NanoMat, Polo Tecnologico de Pando, Facultad de Quimica, Universidad de la Republica, Cno. Aparicio Saravia s/n, 91000, Pando, Canelones (Uruguay); Renteria, Mario [Departamento de Fisica and Instituto de Fisica La Plata (IFLP, CONICET La Plata), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC 67, 1900 La Plata (Argentina)

    2012-08-15

    In this work we performed an ab initio/Density Functional Theory (DFT) study of structural and electronic properties of the (0 0 1) {alpha}-Al{sub 2}O{sub 3} surface. For this study we used two methods with different basis set: the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) and a linear combination of numerical localized atomic orbital basis sets, employing the WIEN2k code and the SIESTA code, respectively. In order to calculate the structural and electronic properties of the reconstructed surface, we calculated the final equilibrium atomic position with the SIESTA code and then the electric-field gradient (EFG) at Al sites was calculated with the FP-APW+lo code using the optimized positions. Using this procedure we found equilibrium structures with comparative lower energy than those obtained using only the FP-APW+lo method. The EFG tensor and the local structure for Al were studied as a function of the depth from the surface for the relaxed structures. We found that distances down to 6 A from the surface are sufficient to converge the EFG and the Al-O distances to bulk values. The predicted bulk EFG at the Al site is in good agreement with available experimental values. These results can be used for local probes purposes, e.g., in the case of doping, with important sensitivity for probes located close to the top of the surface, in particular for distances smaller than 6 A.

  20. Quantum Locality?

    Science.gov (United States)

    Stapp, Henry P.

    2012-05-01

    , in response to Griffiths' challenge, why a putative proof of locality that he has described is flawed.

  1. Local Foods, Local Places Summary Reports

    Science.gov (United States)

    These reports summarize community projects done with Local Foods, Local Places assistance, including farmers markets, cooperatives, community gardens, and other food-related enterprises that can boost local economies and drive revitalization.

  2. Quantum Locality?

    Energy Technology Data Exchange (ETDEWEB)

    Stapp, Henry

    2011-11-10

    vagaries that he cites do not upset the proof in question. It is show here in detail why the precise statement of this theorem justifies the specified application of CQT. It is also shown, in response to his challenge, why a putative proof of locality that he has proposed is not valid.

  3. Representations of coherent states in non-orthogonal bases

    International Nuclear Information System (INIS)

    Ali, S Twareque; Roknizadeh, R; Tavassoly, M K

    2004-01-01

    Starting with the canonical coherent states, we demonstrate that all the so-called nonlinear coherent states, used in the physical literature, as well as large classes of other generalized coherent states, can be obtained by changes of bases in the underlying Hilbert space. This observation leads to an interesting duality between pairs of generalized coherent states, bringing into play a Gelfand triple of (rigged) Hilbert spaces. Moreover, it is shown that in each dual pair of families of nonlinear coherent states, at least one family is related to a (generally) non-unitary projective representation of the Weyl-Heisenberg group, which can then be thought of as characterizing the dual pair

  4. Non-orthogonally transitive G2 spike solution

    International Nuclear Information System (INIS)

    Lim, Woei Chet

    2015-01-01

    We generalize the orthogonally transitive (OT) G 2 spike solution to the non-OT G 2 case. This is achieved by applying Geroch’s transformation on a Kasner seed. The new solution contains two more parameters than the OT G 2 spike solution. Unlike the OT G 2 spike solution, the new solution always resolves its spike. (fast track communication)

  5. Relativistic resonances as non-orthogonal states in Hilbert space

    CERN Document Server

    Blum, W

    2003-01-01

    We analyze the energy-momentum properties of relativistic short-lived particles with the result that they are characterized by two 4-vectors: in addition to the familiar energy-momentum vector (timelike) there is an energy-momentum 'spread vector' (spacelike). The wave functions in space and time for unstable particles are constructed. For the relativistic properties of unstable states we refer to Wigner's method of Poincare group representations that are induced by representations of the space-time translation and rotation groups. If stable particles, unstable particles and resonances are treated as elementary objects that are not fundamentally different one has to take into account that they will not generally be orthogonal to each other in their state space. The scalar product between a stable and an unstable state with otherwise identical properties is calculated in a particular Lorentz frame. The spin of an unstable particle is not infinitely sharp but has a 'spin spread' giving rise to 'spin neighbors'....

  6. Optical Non-Orthogonal Multiple Access for Visible Light Communication

    OpenAIRE

    Marshoud, Hanaa; Muhaidat, Sami; Sofotasios, Paschalis C.; Hussain, Sajjad; Imran, Muhammad Ali; Sharif, Bayan S.

    2017-01-01

    The proliferation of mobile Internet and connected devices, offering a variety of services at different levels of performance, represents a major challenge for the fifth generation wireless networks and beyond. This requires a paradigm shift towards the development of key enabling techniques for the next generation wireless networks. In this respect, visible light communication (VLC) has recently emerged as a new communication paradigm that is capable of providing ubiquitous connectivity by c...

  7. Local Stereo Matching Using Adaptive Local Segmentation

    NARCIS (Netherlands)

    Damjanovic, S.; van der Heijden, Ferdinand; Spreeuwers, Lieuwe Jan

    We propose a new dense local stereo matching framework for gray-level images based on an adaptive local segmentation using a dynamic threshold. We define a new validity domain of the fronto-parallel assumption based on the local intensity variations in the 4-neighborhood of the matching pixel. The

  8. Locally Finite Root Supersystems

    OpenAIRE

    Yousofzadeh, Malihe

    2013-01-01

    We introduce the notion of locally finite root supersystems as a generalization of both locally finite root systems and generalized root systems. We classify irreducible locally finite root supersystems.

  9. Attractive electron-electron interactions within robust local fitting approximations.

    Science.gov (United States)

    Merlot, Patrick; Kjærgaard, Thomas; Helgaker, Trygve; Lindh, Roland; Aquilante, Francesco; Reine, Simen; Pedersen, Thomas Bondo

    2013-06-30

    An analysis of Dunlap's robust fitting approach reveals that the resulting two-electron integral matrix is not manifestly positive semidefinite when local fitting domains or non-Coulomb fitting metrics are used. We present a highly local approximate method for evaluating four-center two-electron integrals based on the resolution-of-the-identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix. In this pair-atomic resolution-of-the-identity (PARI) approach, atomic-orbital (AO) products are expanded in auxiliary functions centered on the two atoms associated with each product. Numerical tests indicate that in 1% or less of all Hartree-Fock and Kohn-Sham calculations, the indefinite integral matrix causes nonconvergence in the self-consistent-field iterations. In these cases, the two-electron contribution to the total energy becomes negative, meaning that the electronic interaction is effectively attractive, and the total energy is dramatically lower than that obtained with exact integrals. In the vast majority of our test cases, however, the indefiniteness does not interfere with convergence. The total energy accuracy is comparable to that of the standard Coulomb-metric RI method. The speed-up compared with conventional algorithms is similar to the RI method for Coulomb contributions; exchange contributions are accelerated by a factor of up to eight with a triple-zeta quality basis set. A positive semidefinite integral matrix is recovered within PARI by introducing local auxiliary basis functions spanning the full AO product space, as may be achieved by using Cholesky-decomposition techniques. Local completion, however, slows down the algorithm to a level comparable with or below conventional calculations. Copyright © 2013 Wiley Periodicals, Inc.

  10. Local duality for 2-dimensional local ring

    Indian Academy of Sciences (India)

    dimensional complete local ring whose residue field is an n-dimensional local field in the sense of. Kato–Parshin. Our results generalize the Saito works in the case n = 0 and are applied to study the Bloch–Ogus complex for such rings in various cases.

  11. Local food and tourism

    DEFF Research Database (Denmark)

    Boesen, Morten; Sundbo, Donna; Sundbo, Jon

    2017-01-01

    This article investigates the question: Why local food networks succeed or fail in collaborating with local tourism actors to create more tourism based on local food? The article focuses on entrepreneurial local food networks and their collaboration with local tourism actors. Emphasis...... is on the actions and attitude logics of local food networks and tourism actors, and whether their respective logics fit as a factor to explain why or why not development of local food concepts lead to increased local tourism. Six local food networks and their collaboration with local tourism actors are studied...... by using observation supplemented with other qualitative methods. Analysis of these networks reveals that successful collaboration is characterised by the food networks and tourism actors having at least one logic in common. The fitting logics that lead to success are primarily celebrity and civic logics...

  12. Defining local food

    DEFF Research Database (Denmark)

    Eriksen, Safania Normann

    2013-01-01

    Despite evolving local food research, there is no consistent definition of “local food.” Various understandings are utilized, which have resulted in a diverse landscape of meaning. The main purpose of this paper is to examine how researchers within the local food systems literature define local...... food, and how these definitions can be used as a starting point to identify a new taxonomy of local food based on three domains of proximity....

  13. Local perturbations perturb—exponentially–locally

    International Nuclear Information System (INIS)

    De Roeck, W.; Schütz, M.

    2015-01-01

    We elaborate on the principle that for gapped quantum spin systems with local interaction, “local perturbations [in the Hamiltonian] perturb locally [the groundstate].” This principle was established by Bachmann et al. [Commun. Math. Phys. 309, 835–871 (2012)], relying on the “spectral flow technique” or “quasi-adiabatic continuation” [M. B. Hastings, Phys. Rev. B 69, 104431 (2004)] to obtain locality estimates with sub-exponential decay in the distance to the spatial support of the perturbation. We use ideas of Hamza et al. [J. Math. Phys. 50, 095213 (2009)] to obtain similarly a transformation between gapped eigenvectors and their perturbations that is local with exponential decay. This allows to improve locality bounds on the effect of perturbations on the low lying states in certain gapped models with a unique “bulk ground state” or “topological quantum order.” We also give some estimate on the exponential decay of correlations in models with impurities where some relevant correlations decay faster than one would naively infer from the global gap of the system, as one also expects in disordered systems with a localized groundstate

  14. New model. Local financing for local energy

    International Nuclear Information System (INIS)

    Detroy, Florent

    2015-01-01

    While evoking the case of the VMH Energies company in the Poitou-Charentes region, and indicating the difference between France and Germany in terms of wind and photovoltaic energy production potential, of number of existing local companies, and of citizen-based funding, this article shows that renewable energies could put the energy production financing in France into question again, with a more important participation of local communities and of their inhabitants. The author describes how the law on energy transition makes this possible, notably with the strengthening of citizen participation. The author evokes some French local experiments and the case of Germany where this participation is already very much developed

  15. 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.

  16. Active Neural Localization

    OpenAIRE

    Chaplot, Devendra Singh; Parisotto, Emilio; Salakhutdinov, Ruslan

    2018-01-01

    Localization is the problem of estimating the location of an autonomous agent from an observation and a map of the environment. Traditional methods of localization, which filter the belief based on the observations, are sub-optimal in the number of steps required, as they do not decide the actions taken by the agent. We propose "Active Neural Localizer", a fully differentiable neural network that learns to localize accurately and efficiently. The proposed model incorporates ideas of tradition...

  17. Representative of local committee

    International Nuclear Information System (INIS)

    Barcelo, C.

    2007-01-01

    Carlos Barcelo, spoke about the involvement of local companies in the dismantling project. Local companies realised that they could not undertake the whole project, and informed ENRESA of the tasks in which they would be able to co-operate. On the whole, during the course of the 5-year project the local and regional firms were given more work than they had originally expected. Mr. Barcelo praised the good partnership that evolved between the local firms and the implementer. (author)

  18. Local network assessment

    Science.gov (United States)

    Glen, D. V.

    1985-04-01

    Local networks, related standards activities of the Institute of Electrical and Electronics Engineers the American National Standards Institute and other elements are presented. These elements include: (1) technology choices such as topology, transmission media, and access protocols; (2) descriptions of standards for the 802 local area networks (LAN's); high speed local networks (HSLN's) and military specification local networks; and (3) intra- and internetworking using bridges and gateways with protocols Interconnection (OSI) reference model. The convergence of LAN/PBX technology is also described.

  19. Photoabsorption in molecular nitrogen: A moment analysis of discrete-basis-set calculations in the static-exchange approximation

    International Nuclear Information System (INIS)

    Rescigno, T.N.; Bender, C.F.; McKoy, B.V.; Langhoff, P.W.

    1978-01-01

    Theoretical investigations of photoexcitation and ionization cross sections in molecular nitrogen are reported employing the recently devised Stieltjes--Tchebycheff moment-theory technique in the static-exchange approximation. The coupled-channel equations for photoabsorption are separated approximately by identifying the important physically distinct excitation processes associated with formation of the three lowest electronic states of the parent molecular ion. Approximate Rydberg series and pseudospectra of transition frequencies and oscillator strengths are constructed for the seven individual channel components identified using Hartree--Fock ionic core functions and normalizable Gaussian orbitals to describe the photoexcited and ejected electrons. Detailed comparisons of the theoretically determined discrete excitation series with available spectral data indicate general accord between the calculated and observed excitation frequencies and oscillator strengths, although there are some discrepancies and certain Rydberg series have apparently not yet been identified in the measured spectra. The total Stieltjes--Tchebycheff vertical photoionization cross section obtained from the discrete pseudospectra is in excellent agreement with recent electron--ion coincidence measurement of the cross section for parent--ion production from threshold to 50 eV excitation energy. Similarly, e calculated vertical partial cross sections for the production of the three lowest electronic states in the parent molecular ion are in excellent accord with the results of recent electron--electron coincidence and synchrotron--radiation branching ratio measurements. The origins of particularly intense resonancelike features in the discrete and continuum portions of the photoabsorption cross sections are discussed in terms of excitations into valencelike molecular orbitals

  20. Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems

    Czech Academy of Sciences Publication Activity Database

    Melicherčík, M.; Pitoňák, M.; Kellö, V.; Hobza, Pavel; Neogrády, P.

    2013-01-01

    Roč. 9, č. 12 (2013), s. 5296-5304 ISSN 1549-9618 Institutional support: RVO:61388963 Keywords : interaction energies * dimer * complexes * electron Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  1. MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

    Czech Academy of Sciences Publication Activity Database

    Riley, Kevin Eugene; Řezáč, Jan; Hobza, Pavel

    2011-01-01

    Roč. 13, č. 47 (2011), s. 21121-21125 ISSN 1463-9076 R&D Projects: GA MŠk LC512 Grant - others:European Social Fund (XE) CZ.1.05/2.1.00/03.0058 Institutional research plan: CEZ:AV0Z40550506 Keywords : Plesset perturbation-theory * stacking * pairs * spin Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.573, year: 2011

  2. Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; de la Lande, A.

    2015-01-01

    Roč. 11, č. 2 (2015), s. 528-537 ISSN 1549-9618 R&D Projects: GA ČR GP13-01214P Institutional support: RVO:61388963 Keywords : adapted perturbation theory * density functional theory * intermolecular interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.301, year: 2015

  3. Local quantum thermal susceptibility

    Science.gov (United States)

    de Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

    2016-09-01

    Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions.

  4. Local quantum thermal susceptibility

    Science.gov (United States)

    De Pasquale, Antonella; Rossini, Davide; Fazio, Rosario; Giovannetti, Vittorio

    2016-01-01

    Thermodynamics relies on the possibility to describe systems composed of a large number of constituents in terms of few macroscopic variables. Its foundations are rooted into the paradigm of statistical mechanics, where thermal properties originate from averaging procedures which smoothen out local details. While undoubtedly successful, elegant and formally correct, this approach carries over an operational problem, namely determining the precision at which such variables are inferred, when technical/practical limitations restrict our capabilities to local probing. Here we introduce the local quantum thermal susceptibility, a quantifier for the best achievable accuracy for temperature estimation via local measurements. Our method relies on basic concepts of quantum estimation theory, providing an operative strategy to address the local thermal response of arbitrary quantum systems at equilibrium. At low temperatures, it highlights the local distinguishability of the ground state from the excited sub-manifolds, thus providing a method to locate quantum phase transitions. PMID:27681458

  5. [Local anaesthesia in ruminants].

    Science.gov (United States)

    Nuss, Karl; Schwarz, Andrea; Ringer, Simone

    2017-06-20

    The use of local anaesthesia in ruminants allows many surgical procedures to be conducted free of pain, efficiently and inexpensively in the field. Local anaesthesia combined with sedation and immobilisation of the animal can replace general anaesthesia for many procedures (e. g. castration, claw amputation). The level of difficulty differs among various local anaesthetic techniques: local infiltration of tissue or anaesthesia of the cornual nerve are easily performed, whereas local anaesthesia of the eye, regional anaesthesia in limbs or anaesthesia for umbilical surgery are more difficult to carry out. This article presents an illustrated overview of the most common local anaesthetic procedures in cattle as well as in small ruminants and serves as a practical guide for veterinarians in the field. In principle, these techniques can likewise be applied in other ruminants or artiodactyls.

  6. Local Worlds of Activation

    DEFF Research Database (Denmark)

    Jacobsson, Kerstin; Hollertz, Katarina; Garsten, Christina

    2017-01-01

    arrangements and the role of private services and actors in service delivery differed significantly too, ranging from strictly market-based forms of governance to classical public administration. The article moreover shows how the different activation approaches were reflected in the radically different usages...... from local politics, established local traditions, patterns of networking and modes of collaborating, as the notion of ‘local words of activation’ intends to capture....

  7. Quantification of local mobilities

    DEFF Research Database (Denmark)

    Zhang, Y. B.

    2018-01-01

    A new method for quantification of mobilities of local recrystallization boundary segments is presented. The quantification is based on microstructures characterized using electron microscopy and on determination of migration velocities and driving forces for local boundary segments. Pure aluminium...... is investigated and the results show that even for a single recrystallization boundary, different boundary segments migrate differently, and the differences can be understood based on variations in mobilities and local deformed microstructures. The present work has important implications for understanding...

  8. Local Social Networks

    DEFF Research Database (Denmark)

    Sapuppo, Antonio; Sørensen, Lene Tolstrup

    2011-01-01

    Online social networks have become essential for many users in their daily communication. Through a combination of the online social networks with opportunistic networks, a new concept arises: Local Social Networks. The target of local social networks is to promote social networking benefits...... in physical environment in order to leverage personal affinities in the users' surroundings. The purpose of this paper is to present and discuss the concept of local social networks as a new social communication system. Particularly, the preliminary architecture and the prototype of local social networks...

  9. Local Estuary Programs

    Science.gov (United States)

    This page provides information about Local Individual Estuary Programs including links to their NEP homepages, social media, Comprehensive Conservation and Management Plans, and state of the bay reports.

  10. Local Exhaust Ventilation

    DEFF Research Database (Denmark)

    Madsen, Ulla; Breum, N. O.; Nielsen, Peter V.

    Capture efficiency of a local exhaust system, e.g. a kitchen hood, should include only contaminants being direct captured. In this study basic concepts of local exhaust capture efficiency are given, based on the idea of a control box. A validated numerical model is used for estimation of the capt......Capture efficiency of a local exhaust system, e.g. a kitchen hood, should include only contaminants being direct captured. In this study basic concepts of local exhaust capture efficiency are given, based on the idea of a control box. A validated numerical model is used for estimation...

  11. Performance of local correlation methods for halogen bonding: The case of Br2-(H2O)n,n = 4,5 clusters and Br2@5(12)6(2) clathrate cage.

    Science.gov (United States)

    Batista-Romero, Fidel A; Pajón-Suárez, Pedro; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón

    2015-09-07

    The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clusters and those inside the 5(12)6(2) clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role.

  12. Locally orderless registration code

    DEFF Research Database (Denmark)

    2012-01-01

    This is code for the TPAMI paper "Locally Orderless Registration". The code requires intel threadding building blocks installed and is provided for 64 bit on mac, linux and windows.......This is code for the TPAMI paper "Locally Orderless Registration". The code requires intel threadding building blocks installed and is provided for 64 bit on mac, linux and windows....

  13. Local anaesthetic toxicity

    African Journals Online (AJOL)

    Local anaesthetic toxicity has been known since the introduction of local anaesthetic drugs into anaesthetic practice more than a hundred ... was the first to think of cocaine as a narcotic. ..... anaesthetics act as Na+ channel-blocking agents, they slow down .... all neurons, leading to global CNS depression, slowing and.

  14. LOCAL ORGANIZING COMMITTEE

    Indian Academy of Sciences (India)

    Prof. B. B. P. Gupta

    INDIAN ACADEMY OF SCIENCES. Bengaluru. 83rd ANNUAL MEETING. 3–5 November 2017, NEHU, Shillong. LOCAL ORGANIZING COMMITTEE. Local Organizing Committee. 1. Prof. S. K. Srivastava. Chairman. Vice-Chancellor, NEHU, Shillong. 2. Prof. B. B. P. Gupta. Organising Secretary. Department of Zoology ...

  15. Transverse Localization of Light

    NARCIS (Netherlands)

    Raedt, Hans De; Lagendijk, Ad; Vries, Pedro de

    1989-01-01

    We study the propagation of light through a semi-infinite medium with transverse disorder (that is, disorder in two directions only). We show that such a system exhibits strong two-dimensional localization by demonstrating that on propagation a beam expands until the transverse localization length

  16. 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.

  17. Local instant conservation equations

    International Nuclear Information System (INIS)

    Delaje, Dzh.

    1984-01-01

    Local instant conservation equations for two-phase flow are derived. Derivation of the equation starts from the recording of integral laws of conservation for a fixed reference volume, containing both phases. Transformation of the laws, using the Leibniz rule and Gauss theory permits to obtain the sum of two integrals as to the volume and integral as to the surface. Integrals as to the volume result in local instant differential equations, in particular derivatives for each phase, and integrals as to the surface reflect local instant conditions of a jump on interface surface

  18. Localizing Expression of Ambiguity

    National Research Council Canada - National Science Library

    Bear, John; Hobbs, Sr, Jerry R

    1987-01-01

    In this paper we describe an implemented program for localizing the expression of many types of syntactic ambiguity, in the logical forms of sentences, in a manner convenient for subsequent inferential processing...

  19. RNA Localization in Astrocytes

    DEFF Research Database (Denmark)

    Thomsen, Rune

    2012-01-01

    , regulation of the blood brain barrier and glial scar tissue formation. Despite the involvement in various CNS functions only a limited number of studies have addressed mRNA localization in astrocytes. This PhD project was initially focused on developing and implementing methods that could be used to asses mRNA......Messenger RNA (mRNA) localization is a mechanism by which polarized cells can regulate protein synthesis to specific subcellular compartments in a spatial and temporal manner, and plays a pivotal role in multiple physiological processes from embryonic development to cell differentiation...... localization in astrocyte protrusions, and following look into the subcellular localization pattern of specific mRNA species of both primary astrocytes isolated from cortical hemispheres of newborn mice, and the mouse astrocyte cell line, C8S. The Boyden chamber cell fractionation assay was optimized, in a way...

  20. Nilpotent -local finite groups

    Science.gov (United States)

    Cantarero, José; Scherer, Jérôme; Viruel, Antonio

    2014-10-01

    We provide characterizations of -nilpotency for fusion systems and -local finite groups that are inspired by known result for finite groups. In particular, we generalize criteria by Atiyah, Brunetti, Frobenius, Quillen, Stammbach and Tate.

  1. Stereotype locally convex spaces

    International Nuclear Information System (INIS)

    Akbarov, S S

    2000-01-01

    We give complete proofs of some previously announced results in the theory of stereotype (that is, reflexive in the sense of Pontryagin duality) locally convex spaces. These spaces have important applications in topological algebra and functional analysis

  2. Stereotype locally convex spaces

    Energy Technology Data Exchange (ETDEWEB)

    Akbarov, S S

    2000-08-31

    We give complete proofs of some previously announced results in the theory of stereotype (that is, reflexive in the sense of Pontryagin duality) locally convex spaces. These spaces have important applications in topological algebra and functional analysis.

  3. Stereotype locally convex spaces

    Science.gov (United States)

    Akbarov, S. S.

    2000-08-01

    We give complete proofs of some previously announced results in the theory of stereotype (that is, reflexive in the sense of Pontryagin duality) locally convex spaces. These spaces have important applications in topological algebra and functional analysis.

  4. Focus on Local Reaction.

    Science.gov (United States)

    Howe, Rod

    1999-01-01

    Discusses how the student newspaper "The Lance" (at Westside High School in Omaha, Nebraska) covered the shootings at Columbine High School. Notes that the staff localized the event and brought the student body into the story. (RS)

  5. Local variances in biomonitoring

    International Nuclear Information System (INIS)

    Wolterbeek, H.Th; Verburg, T.G.

    2001-01-01

    The present study was undertaken to explore possibilities to judge survey quality on basis of a limited and restricted number of a-priori observations. Here, quality is defined as the ratio between survey and local variance (signal-to-noise ratio). The results indicate that the presented surveys do not permit such judgement; the discussion also suggests that the 5-fold local sampling strategies do not merit any sound judgement. As it stands, uncertainties in local determinations may largely obscure possibilities to judge survey quality. The results further imply that surveys will benefit from procedures, controls and approaches in sampling and sample handling, to assess both average, variance and the nature of the distribution of elemental concentrations in local sites. This reasoning is compatible with the idea of the site as a basic homogeneous survey unit, which is implicitly and conceptually underlying any survey performed. (author)

  6. EPR and Bell Locality

    OpenAIRE

    Norsen, Travis

    2004-01-01

    A new formulation of the EPR argument is presented, one which uses John Bell's mathematically precise local causality condition in place of the looser locality assumption which was used in the original EPR paper and on which Niels Bohr seems to have based his objection to the EPR argument. The new formulation of EPR bears a striking resemblance to Bell's derivation of his famous inequalities. The relation between these two arguments -- in particular, the role of EPR as part one of Bell's two-...

  7. Local Governance and Corruption

    OpenAIRE

    Marius PROFIROIU; Tudorel ANDREI; Gheorghe POPESCU; Alina PROFIROIU

    2006-01-01

    This paper attempts to examine, from the Romanian perspective, the degree to which decentralization process and improvement of local governance contributes to the reduction of corruption in the short and medium term. Through the methodology that is used the paper is consistent with the international trend that endeavors to analyze the impact of corruption on economic and social processes at the local level. In addition, recent research on corruption issues has focused upon the measurement of ...

  8. Local E11

    International Nuclear Information System (INIS)

    Riccioni, Fabio; West, Peter

    2009-01-01

    We give a method of deriving the field-strengths of all massless and massive maximal supergravity theories in any dimension starting from the Kac-Moody algebra E 11 . Considering the subalgebra of E 11 that acts on the fields in the non-linear realisation as a global symmetry, we show how this is promoted to a gauge symmetry enlarging the algebra by the inclusion of additional generators. We show how this works in eleven dimensions, and we call the resulting enlarged algebra E 11 local . Torus reduction to D dimensions corresponds to taking a subalgebra of E 11 local , called E 11,D local , that encodes the full gauge algebra of the corresponding D-dimensional massless supergravity. We show that each massive maximal supergravity in D dimensions is a non-linear realisation of an algebra E-tilde 11,D local . We show how this works in detail for the case of Scherk-Schwarz reduction of IIB to nine dimensions, and in particular we show how E-tilde 11,9 local arises as a subalgebra of the algebra E 11,10B local associated to the ten-dimensional IIB theory. This subalgebra corresponds to taking a combination of generators which is different to the massless case. We then show that E-tilde 11,D local appears as a deformation of the massless algebra E 11,D local in which the commutation relations between the E 11 and the additional generators are modified. We explicitly illustrate how the deformed algebra is constructed in the case of massive IIA and of gauged five-dimensional supergravity. These results prove the naturalness and power of the method.

  9. Desempleo y justicia local

    Directory of Open Access Journals (Sweden)

    Elster, Jon

    2003-04-01

    Full Text Available In this paper Jon Elster presents a set of criteria of local justice that regulate dismissals. In situations where work is limited and companies adopt means of employment redundancy, the decision of dismissing certain workers —when this one tries not to be arbitrary— can be based on local criteria of fairness like merit, efficiency, age or other analysed in this work. So, after defining the concept of local justice and presenting some examples, the paper focuses on the importance of the work to organize and structure the life of people. Unemployment has serious consequences for the persons who suffer it and the author advises that it is necessary to subordinate dismissals to criteria of local justice.

    En este artículo se presentan una serie de criterios de justicia local para regular los despidos. En situaciones en las que el trabajo es escaso y las empresas adoptan medidas de regulación de empleo, la decisión de despedir a unos trabajadores o a otros se puede basar, cuando se intenta que no sea arbitraria, en criterios locales de equidad como el mérito, la eficacia, la edad u otros que se analizan en este trabajo. Así, tras definir el concepto de justicia local y presentar algunos ejemplos, el artículo se centra en la importancia del trabajo para organizar y estructurar la vida de la gente. Las graves consecuencias que tiene, por ello, el desempleo para quien lo sufre, aconseja que los despidos se sometan a criterios de justicia local.

  10. Oleotourism: Local Actors for Local Tourism Development

    Directory of Open Access Journals (Sweden)

    Marco Tregua

    2018-05-01

    Full Text Available Olive oil consumption has grown substantially in recent years, due in part to the fact that olive oil is healthy. Much of the global olive oil production comes from the rural areas of Jaén in southern Spain. Surrounding this industry, services such as oleotourism are increasing. This paper aims to identify the key elements supporting the development of oleotourism. After a preliminary exploratory analysis of the existing data, a qualitative analysis was performed with actors directly involved in the industry in Jaén. The results helped us define the level of the stakeholders’ involvement and the sustainability, the opportunities, and the constraints affecting oleotourism in this area. The practical implications of this investigation can be useful for governing agencies, local firms, and the tourism industry in support of oleotourism development.

  11. Tackling Health Inequalities Locally

    DEFF Research Database (Denmark)

    Diderichsen, Finn; Scheele, Christian Elling; Little, Ingvild Gundersen

    of this study. It is based on three sources: 1. Interviews with policymakers (administrators and politicians) within healthcare administrations, childhood/education, and labour market administrations from September 2014 to March 2015*. 2. Textual analysis of available policy documents from regions...... of translating small inequalities in wealth into small inequalities in health. Denmark, Norway and Sweden all have legislation that indifferent ways offers local governments key roles in public health. This is partly due to local governments’ responsibility for many policy areas of great relevance to health...... state model, including its health policy, as an area of Nordic collaboration (104). However, realising the principle of health (equity) in all policiesis no simple matter. The national authorities and local government federations in Denmark, Norway and Sweden have therefore initiated various activities...

  12. Local homotopy theory

    CERN Document Server

    Jardine, John F

    2015-01-01

    This monograph on the homotopy theory of topologized diagrams of spaces and spectra gives an expert account of a subject at the foundation of motivic homotopy theory and the theory of topological modular forms in stable homotopy theory. Beginning with an introduction to the homotopy theory of simplicial sets and topos theory, the book covers core topics such as the unstable homotopy theory of simplicial presheaves and sheaves, localized theories, cocycles, descent theory, non-abelian cohomology, stacks, and local stable homotopy theory. A detailed treatment of the formalism of the subject is interwoven with explanations of the motivation, development, and nuances of ideas and results. The coherence of the abstract theory is elucidated through the use of widely applicable tools, such as Barr's theorem on Boolean localization, model structures on the category of simplicial presheaves on a site, and cocycle categories. A wealth of concrete examples convey the vitality and importance of the subject in topology, n...

  13. Localization of relativistic particles

    International Nuclear Information System (INIS)

    Omnes, R.

    1997-01-01

    In order to discuss localization experiments and also to extend the consistent history interpretation of quantum mechanics to relativistic properties, the techniques introduced in a previous paper [J. Math. Phys. 38, 697 (1997)] are applied to the localization of a photon in a given region of space. An essential requirement is to exclude arbitrarily large wavelengths. The method is valid for a particle with any mass and spin. Though there is no proper position operator for a photon, one never needs one in practice. Causality is valid up to exponentially small corrections. copyright 1997 American Institute of Physics

  14. Control of dynamical localization

    International Nuclear Information System (INIS)

    Gong Jiangbin; Woerner, Hans Jakob; Brumer, Paul

    2003-01-01

    Control over the quantum dynamics of chaotic kicked rotor systems is demonstrated. Specifically, control over a number of quantum coherent phenomena is achieved by a simple modification of the kicking field. These include the enhancement of the dynamical localization length, the introduction of classical anomalous diffusion assisted control for systems far from the semiclassical regime, and the observation of a variety of strongly nonexponential line shapes for dynamical localization. The results provide excellent examples of controlled quantum dynamics in a system that is classically chaotic and offer opportunities to explore quantum fluctuations and correlations in quantum chaos

  15. Local versus national

    DEFF Research Database (Denmark)

    Milan, Christian; Nielsen, Mads Pagh; Bojesen, Carsten

    2014-01-01

    of individual energy supply systems based on on-site weather and building conditions, as well as considering the expected energy consumption profile. However, local planning processes are problematic if they do not take regional or national impacts into account. Given the grid connection, the local building...... solution also has an impact on a national scale by exchanging electricity. Therefore it is important to implement respective grid loads into the planning process in order to avoid technology choices, which might counteract grid stability or cost inefficiencies at other sites. The aim of this paper...

  16. Locality and quantum mechanics.

    Science.gov (United States)

    Unruh, W G

    2018-07-13

    It is argued that it is best not to think of quantum mechanics as non-local, but rather that it is non-realistic.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Author(s).

  17. Extent of local participation

    International Nuclear Information System (INIS)

    Albisu, F.

    1977-01-01

    After a brief historical comment on national participation on past nuclear projects, a description is made of the desirable situation to be achieved as regards local content. The reasons, the procedures and the areas for that participation (i.e., the why, how and where) are suggested, as well as the means to promote it. (orig.) [de

  18. Local Area Networks.

    Science.gov (United States)

    Marks, Kenneth E.; Nielsen, Steven

    1991-01-01

    Discusses cabling that is needed in local area networks (LANs). Types of cables that may be selected are described, including twisted pair, coaxial cables (or ethernet), and fiber optics; network topologies, the manner in which the cables are laid out, are considered; and cable installation issues are discussed. (LRW)

  19. Local government in Ethiopia

    African Journals Online (AJOL)

    LAW

    accompanied by the policy and practice of using local authorities for ... labour and revenue in the form of taxation and tribute for the centre. .... Menilik put under his direct administration the regions which resisted his expansionist move.25 This ...

  20. Local control room

    CERN Multimedia

    CERN PhotoLab

    1972-01-01

    Local control room in the ejection building : all electronics pertaining to proton distribution and concomitants such as beam gymnastics and diagnostics at high energies will eventually be gathered here. Shown is the first of two rows of fast ejection electronic racks. It includes only what is necessary for operation.

  1. Test of Einstein locality

    International Nuclear Information System (INIS)

    Roos, Matts

    1980-11-01

    Einstein locality imples that spacelike separated coherent quantum systems do not interfere, and that all interferences must propagate with at most the speed of light. It then follows that the reaction e + e - →K 0 antiK 0 must yield some Ksub(s)Ksuu(s) decays in apparent violation of P and C conservation. (author)

  2. Beyond local climate

    DEFF Research Database (Denmark)

    D'haen, Sarah Ann Lise; Nielsen, Jonas Østergaard; Lambin, Eric F.

    2014-01-01

    At the household level, nonfarm activities are thought to help rural poor households buffer against agricultural risks related to local climate variability by providing them with cash to buy food in the case of harvest shortfalls. Over the recent decades, households in rural Sub-Sahara have been...

  3. Statistics of Local Extremes

    DEFF Research Database (Denmark)

    Larsen, Gunner Chr.; Bierbooms, W.; Hansen, Kurt Schaldemose

    2003-01-01

    . A theoretical expression for the probability density function associated with local extremes of a stochasticprocess is presented. The expression is basically based on the lower four statistical moments and a bandwidth parameter. The theoretical expression is subsequently verified by comparison with simulated...

  4. Local youth policy

    NARCIS (Netherlands)

    R. Gilsing

    1999-01-01

    Original title: Lokaal jeugdbeleid. Local authorities have been given an important role in youth policy in the Netherlands. They are expected to develop preventive youth policy to increase the opportunities of young people and prevent them dropping out from society. At the request of the

  5. Stroke? Localized, otogenic meningitis!

    DEFF Research Database (Denmark)

    Ingolfsdottir, Harpa Maria; Thomasen, Per Caye

    2011-01-01

    We report the case of a patient admitted with aphasia, treated for a stroke. Subsequently, it was revealed that the symptoms were caused by complicated otitis media with localized meningitis. This case draws attention to the possible intracranial spread of infection when neurological symptoms occur...

  6. Local Governance and Corruption

    Directory of Open Access Journals (Sweden)

    Marius PROFIROIU

    2006-06-01

    Full Text Available This paper attempts to examine, from the Romanian perspective, the degree to which decentralization process and improvement of local governance contributes to the reduction of corruption in the short and medium term. Through the methodology that is used the paper is consistent with the international trend that endeavors to analyze the impact of corruption on economic and social processes at the local level. In addition, recent research on corruption issues has focused upon the measurement of the level of corruption level and on its impact on the growing rate of the GDP (Mauro [1995]1, Abed and Davoodi2, Krueger [1974]3, on the impact upon some of the national economical sectors (Tanzi [1998]4, Shang-Jin Wei [2001]5, or on the decentralization processes (Shah [2006]6.

  7. Cerebral localization in antiquity.

    Science.gov (United States)

    Rose, F Clifford

    2009-07-01

    Fragments of neurology can be found in the oldest medical writings in antiquity. Recognizable cerebral localization is seen in Egyptian medical papyri. Most notably, the Edwin Smith papyrus describes hemiplegia after a head injury. Similar echoes can be seen in Homer, the Bible, and the pre-Hippocratic writer Alcmaeon of Croton. While Biblical writers thought that the heart was the seat of the soul, Hippocratic writers located it in the head. Alexandrian anatomists described the nerves, and Galen developed the ventricular theory of cognition whereby mental functions are classified and localized in one of the cerebral ventricles. Medieval scholars, including the early Church Fathers, modified Galenic ventricular theory so as to make it a dynamic model of cognition. Physicians in antiquity subdivided the brain into separate areas and attributed to them different functions, a phenomenon that connects them with modern neurologists.

  8. Are quasars local

    International Nuclear Information System (INIS)

    Terrell, J.

    1974-01-01

    The problems of interpreting quasars as galaxies, at distances of billions of light-years, seem to be increasing with time and with observational knowledge. The incredibly large energy and brightness requirements, the very small size and thus high surface brightness required by their rapid fluctuations in luminosity, the recently-discovered radio-source separation speeds apparently much greater than the speed of light, their general lack of association with distant galaxies, and many other properties are all very difficult to explain on the basis of cosmological distance. The very local quasar model, involving much less massive and bright objects--perhaps similar to Type O stars--emitted at relativistic speeds by the center of our own galaxy, greatly eases these difficulties. Since such ejected objects also seem necessary to explain the similarly strange properties of radio galaxies, the emission of local quasars from some galaxies might be deduced on this basis alone. (6 figures) (U.S.)

  9. Locality of Temperature

    Science.gov (United States)

    Kliesch, M.; Gogolin, C.; Kastoryano, M. J.; Riera, A.; Eisert, J.

    2014-07-01

    This work is concerned with thermal quantum states of Hamiltonians on spin- and fermionic-lattice systems with short-range interactions. We provide results leading to a local definition of temperature, thereby extending the notion of "intensivity of temperature" to interacting quantum models. More precisely, we derive a perturbation formula for thermal states. The influence of the perturbation is exactly given in terms of a generalized covariance. For this covariance, we prove exponential clustering of correlations above a universal critical temperature that upper bounds physical critical temperatures such as the Curie temperature. As a corollary, we obtain that above the critical temperature, thermal states are stable against distant Hamiltonian perturbations. Moreover, our results imply that above the critical temperature, local expectation values can be approximated efficiently in the error and the system size.

  10. Brane-Localized Gravity

    CERN Document Server

    Mannheim, Philip D

    2005-01-01

    This timely and valuable book provides a detailed pedagogical introduction and treatment of the brane-localized gravity program of Randall and Sundrum, in which gravitational signals are able to localize around our four-dimensional world in the event that it is a brane embedded in an infinitely-sized, higher dimensional anti-de Sitter bulk space. A completely self-contained development of the material needed for brane-world studies is provided for both students and workers in the field, with a significant amount of the material being previously unpublished. Particular attention is given to issues not ordinarily treated in the brane-world literature, such as the completeness of tensor gravitational fluctuation modes, the causality of brane-world propagators, and the status of the massless graviton fluctuation mode in brane worlds in which it is not normalizable.

  11. Local area networking handbook

    OpenAIRE

    O'Hara, Patricia A.

    1990-01-01

    Approved for public release; distribution is unlimited. This thesis provides Navy shore based commands with sufficient information on local area networking to (1) decide if they need a LAN, (2) determine what their networking requirements are, and (3) select a LAN that satisfies their requirements. LAN topologies, transmission media, and medium access methods are described. In addition, the OSI reference model for computer networking and the IEEE 802 LAN standards are explained in detail. ...

  12. Rationalising localism and brokerage

    DEFF Research Database (Denmark)

    Kusche, Isabel

    2017-01-01

    . The article employs the notion of global scripts and the concept of domestication of global trends in order to analyse how the question of the appropriate relationship between deputies and voters is informed both by a general trend towards the professionalisation of politicians and a domestic tradition...... of the domestic setting on the other. In this way the article contributes to a better understanding of the entanglement of the global and the local....

  13. Local dependency in networks

    Directory of Open Access Journals (Sweden)

    Kudĕlka Miloš

    2015-06-01

    Full Text Available Many real world data and processes have a network structure and can usefully be represented as graphs. Network analysis focuses on the relations among the nodes exploring the properties of each network. We introduce a method for measuring the strength of the relationship between two nodes of a network and for their ranking. This method is applicable to all kinds of networks, including directed and weighted networks. The approach extracts dependency relations among the network’s nodes from the structure in local surroundings of individual nodes. For the tasks we deal with in this article, the key technical parameter is locality. Since only the surroundings of the examined nodes are used in computations, there is no need to analyze the entire network. This allows the application of our approach in the area of large-scale networks. We present several experiments using small networks as well as large-scale artificial and real world networks. The results of the experiments show high effectiveness due to the locality of our approach and also high quality node ranking comparable to PageRank.

  14. Local orbit feedback

    International Nuclear Information System (INIS)

    Anon.

    1991-01-01

    Critically aligned experiments are sensitive to small changes in the electron beam orbit. At the NSLS storage rings, the electron beam and photon beam motions have been monitored over the past several years. In the survey conducted in 1986 by the NSLS Users Executive Committee, experimenters requested the vertical beam position variation and the vertical angle variation, within a given fill, remain within 10 μm and 10 μr, respectively. This requires improvement in the beam stability by about one order of magnitude. At the NSLS and SSRL storage rings, the beam that is originally centered on the position monitor by a dc orbit correction is observed to have two kinds of motion: a dc drift over a storage period of several hours and a beam bounce about its nominal position. These motions are a result of the equilibrium orbit not being held perfectly stable due to time-varying errors introduced into the magnetic guide field by power supplies, mechanical vibration of the magnets, cooling water temperature variations, etc. The approach to orbit stabilization includes (1) identifying and suppressing as many noise sources on the machine as possible, (2) correcting the beam position globally (see Section 6) by controlling a number of correctors around the circumference of the machine, and (3) correcting the beam position and angle at a given source location by position feedback using local detectors and local orbit bumps. The third approach, called Local Orbit Feedback will be discussed in this section

  15. Local variances in biomonitoring

    International Nuclear Information System (INIS)

    Wolterbeek, H.T.

    1999-01-01

    The present study deals with the (larger-scaled) biomonitoring survey and specifically focuses on the sampling site. In most surveys, the sampling site is simply selected or defined as a spot of (geographical) dimensions which is small relative to the dimensions of the total survey area. Implicitly it is assumed that the sampling site is essentially homogeneous with respect to the investigated variation in survey parameters. As such, the sampling site is mostly regarded as 'the basic unit' of the survey. As a logical consequence, the local (sampling site) variance should also be seen as a basic and important characteristic of the survey. During the study, work is carried out to gain more knowledge of the local variance. Multiple sampling is carried out at a specific site (tree bark, mosses, soils), multi-elemental analyses are carried out by NAA, and local variances are investigated by conventional statistics, factor analytical techniques, and bootstrapping. Consequences of the outcomes are discussed in the context of sampling, sample handling and survey quality. (author)

  16. Performance of local correlation methods for halogen bonding: The case of Br{sub 2}–(H{sub 2}O){sub n},n = 4,5 clusters and Br{sub 2}@5{sup 12}6{sup 2} clathrate cage

    Energy Technology Data Exchange (ETDEWEB)

    Batista-Romero, Fidel A.; Bernal-Uruchurtu, Margarita I.; Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx [Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos 62209 (Mexico); Pajón-Suárez, Pedro [Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Habana 6163 (Cuba)

    2015-09-07

    The performance of local correlation methods is examined for the interactions present in clusters of bromine with water where the combined effect of hydrogen bonding (HB), halogen bonding (XB), and hydrogen-halogen (HX) interactions lead to many interesting properties. Local methods reproduce all the subtleties involved such as many-body effects and dispersion contributions provided that specific methodological steps are followed. Additionally, they predict optimized geometries that are nearly free of basis set superposition error that lead to improved estimates of spectroscopic properties. Taking advantage of the local correlation energy partitioning scheme, we compare the different interaction environments present in small clusters and those inside the 5{sup 12}6{sup 2} clathrate cage. This analysis allows a clear identification of the reasons supporting the use of local methods for large systems where non-covalent interactions play a key role.

  17. New Communication Technologies, Local Journalism and the Perception of Locality

    Directory of Open Access Journals (Sweden)

    Ali ÖZCAN

    2016-12-01

    Full Text Available Studies on local journalism as an important element of participatory democracy generally focus on the history of the local press, the financial insufficiencies of local newspapers as well as technical/ technological incompetency that occurs as a result of these factors. This research analyzes local newspapers with a new scientific point of view by focusing on the perception of locality as a mental projection of geographical constraint. Perspectives regarding the transformations on perceptions of locality as a result of the disappearance of time and space constraints due to new communication technologies, and the opportunities that new communication environments offer to local newspapers will be provided. Moreover, the ways in which local newspapers reflect on locality with their printed versions under time and space constraints will be analyzed. The research scope of the study has been limited to 15 newspapers in Konya. Structured interviews and content analysis methods were used for data collection and analysis.

  18. Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

    Science.gov (United States)

    Phipps, M J S; Fox, T; Tautermann, C S; Skylaris, C-K

    2016-07-12

    We report the development and implementation of an energy decomposition analysis (EDA) scheme in the ONETEP linear-scaling electronic structure package. Our approach is hybrid as it combines the localized molecular orbital EDA (Su, P.; Li, H. J. Chem. Phys., 2009, 131, 014102) and the absolutely localized molecular orbital EDA (Khaliullin, R. Z.; et al. J. Phys. Chem. A, 2007, 111, 8753-8765) to partition the intermolecular interaction energy into chemically distinct components (electrostatic, exchange, correlation, Pauli repulsion, polarization, and charge transfer). Limitations shared in EDA approaches such as the issue of basis set dependence in polarization and charge transfer are discussed, and a remedy to this problem is proposed that exploits the strictly localized property of the ONETEP orbitals. Our method is validated on a range of complexes with interactions relevant to drug design. We demonstrate the capabilities for large-scale calculations with our approach on complexes of thrombin with an inhibitor comprised of up to 4975 atoms. Given the capability of ONETEP for large-scale calculations, such as on entire proteins, we expect that our EDA scheme can be applied in a large range of biomolecular problems, especially in the context of drug design.

  19. Particle localization detector

    International Nuclear Information System (INIS)

    Allemand, R.

    1976-01-01

    A proportional detector for the localization of particles comprises a leak-tight chamber filled with fluid and fitted with an electrode of a first type consisting of one or more conducting wires and with an electrode of a second type consisting of one or more conducting plates having the shape of a portion of cylindrical surface and a contour which provides a one-to-one correspondence between the position of a point of the wires and the solid angle which subtends the plate at that point, means being provided for collecting the electrical signal which appears on the plates. 12 Claims, 10 Drawing Figures

  20. 'Think globally, act locally'

    DEFF Research Database (Denmark)

    Hoff, Jens Villiam

    2015-01-01

    This chapter argues that citizen participation in environmental and climate policies has moved through four phases from the early 1960s until today. The most recent phase is characterised by a ‘reorientation towards the local’, a move which is increasingly supported by actors at both national...... and international levels. For local governments, the task of initiating or facilitating citizen action concerning climate change mitigation has generated the development of new policy instruments that increasingly target people’s everyday lives, homes and workplaces. Examples of the use of these new policy...

  1. Localization of CANDU technology

    Energy Technology Data Exchange (ETDEWEB)

    Alizadeh, Ala

    2010-09-15

    The CANDU pressurized heavy water reactor's principal design features suit it particularly well for technology transfer and localization. When the first commercial CANDU reactors of 540 MWe entered service in 1971, Canada's population of less than 24 million supported a 'medium' level of industrial development, lacking the heavy industrial capabilities of larger countries like the USA, Japan and Europe. A key motivation for Canada in developing the CANDU design was to ensure that Canada would have the autonomous capacity to build and operate nuclear power reactors without depending on foreign sources for key components or enriched fuel.

  2. Localized Acoustic Surface Modes

    KAUST Repository

    Farhat, Mohamed

    2015-08-04

    We introduce the concept of localized acoustic surface modes (ASMs). We demonstrate that they are induced on a two-dimensional cylindrical rigid surface with subwavelength corrugations under excitation by an incident acoustic plane wave. Our results show that the corrugated rigid surface is acoustically equivalent to a cylindrical scatterer with uniform mass density that can be represented using a Drude-like model. This, indeed, suggests that plasmonic-like acoustic materials can be engineered with potential applications in various areas including sensing, imaging, and cloaking.

  3. Local analytic geometry

    CERN Document Server

    Abhyankar, Shreeram Shankar

    1964-01-01

    This book provides, for use in a graduate course or for self-study by graduate students, a well-motivated treatment of several topics, especially the following: (1) algebraic treatment of several complex variables; (2) geometric approach to algebraic geometry via analytic sets; (3) survey of local algebra; (4) survey of sheaf theory. The book has been written in the spirit of Weierstrass. Power series play the dominant role. The treatment, being algebraic, is not restricted to complex numbers, but remains valid over any complete-valued field. This makes it applicable to situations arising from

  4. Pattern Driven Stress Localization

    Science.gov (United States)

    Croll, Andrew; Crosby, Alfred

    2010-03-01

    The self-assembly of patterns from isotropic initial states is a major driver of modern soft-matter research. This avenue of study is directed by the desire to understand the complex physics of the varied structures found in Nature, and by technological interest in functional materials that may be derived through biomimicry. In this work we show how a simple striped phase can respond with significant complexity to an appropriately chosen perturbation. In particular, we show how a buckled elastic plate transitions into a state of stress localization using a simple, self-assembled variation in surface topography. The collection of topographic boundaries act in concert to change the state from isotropic sinusoidal wrinkles, to sharp folds or creases separated by relatively flat regions. By varying the size of the imposed topographic pattern or the wavelength of the wrinkles, we construct a state diagram of the system. The localized state has implications for both biological systems, and for the control of non-linear pattern formation.

  5. [Localized scleroderma (morphea)].

    Science.gov (United States)

    Bono, Waafa; Dupin, Nicolas

    2006-12-01

    DEFINITION AND FREQUENCY: Localized scleroderma, also known as morphea, is a sclerotic condition limited to the skin. The specific clinical entity depends on the extent, linear disposition and depth of the lesions. Morphea is ten times more prevalent than systemic sclerosis, and its prognosis is generally good: superficial forms resolve within 3 years. In the absence of symptoms, examinations to detect systemic involvement are purposeless. Plaque morphea is the most frequent clinical presentation. Serious manifestations include extensive morphea that may involve the entire skin or linear forms, especially in children, where they may be severe, especially on the face. There are no immunological markers clearly associated with morphea and no causative agents have been implicated in its pathogenesis, although sclerodermiform dermatitis is reported to be associated with some drugs and toxic agents. There is no consensual treatment for morphea. Treatment should be decided according to severity and extent of lesions. Limited lesions may be treated with local steroids such as class IV corticosteroids. Systemic treatment (methotrexate) should be discussed in extensive and linear forms when there is a risk of functional or esthetic complications.

  6. Locality and reality

    International Nuclear Information System (INIS)

    Stapp, H.P.

    1980-01-01

    Einstein's principle that no signal travels faster than light suggests that observations in one spacetime region should not depend on whether or not a radioactive decay is detected in a spacelike-separated region. This locality property is incompatible with the predictions of quantum theory, and this incompatibility holds independently of the questions of realism, objective reality, and hidden variables. It holds both in the pragmatic quantum theory of Bohr and in realistic frameworks. It is shown here to hold in a completed realistic quantum theory that reconciles Einstein's demand for a description of reality itself with Bohr's contention that quantum theory is complete. This completed realistic quantum theory has no hidden variables, and no objective reality in which observable attributes can become definite independently of observers. The theory is described in some detail, with particular attention to those aspects related to the question of locality. This completed realistic quantum theory is in principle more comprehensive than Bohn's pragmatic quantum theory because it is not limited in principle by the requirement that the observed system be physically separated from the observing one. Applications are discussed

  7. Act local, think global

    International Nuclear Information System (INIS)

    Lewis, Chris; McRoberts, Doug

    2002-01-01

    Tip O'Neill, one of the grand old men of modem US politics, once famously remarked that all politics is local. Like most politicians who succeed on the national stage - and not just in the US - it was a truth he never lost sight of. What is true for politicians is equally true in the communications business. We may increasingly live in a global village, but successful companies - even multi-nationals - forget the importance of local and regional public relations at their peril. Think of Douglas Ivester, the CEO of Coca-Cola at the time of the 1999 Belgian contamination scandal, who allegedly reacted to first reports of the crisis by asking: 'Where the hell is Belgium?' A more appropriate question today - several years after Coke's share price toppled and the CEO was unceremoniously sacked - might be: 'Who the hell is Douglas Nester?' But - to adapt another famous phrase - the fact that communications (and marketing) professionals still need to 'act local' as much as ever before should not blind us to the growing need to 'think global'. In the nuclear industry, as in the world economy generally, increasing global integration is a reality, as are the international nature of the news media and the increasingly global nature of the anti-nuclear pressure groups. Indeed, it was the growing need for a truly global information network to counter these trends, by increasing the overall speed and accuracy of the worldwide nuclear information flow, that led the nuclear community to establish NucNet in 1991. So where exactly is the line between local and regional nuclear communications on the one hand, and global communications on the other? Is there one spin for a regional audience, and another for a global audience? This presentation proposes some guiding principles, by examining the response of nuclear communicators world-wide to the new communications agenda imposed in the wake of the September 11th suicide attacks in the US. NucNet President Doug McRoberts and Executive

  8. A digital local studies collection

    Directory of Open Access Journals (Sweden)

    Simona Resman

    2005-01-01

    Full Text Available Local studies and local studies departments reflect the entire spectrum of knowledge within the local community. Transition to the new digital environment means just continuing the basic functions of local studies collections: acquisition, cataloguing and preservation of materials in different formats on different media. The background of each digital library is the technical architecture of system that enables interaction between the user and the library, saving digital material and building a platform for searching and indexing digital objects. Using advanced ICT requests from librarians, designers of digital local studies collections a reflection about traditional roles. A digital local studies collection with new technology enlarges local boarders, local contents become more and more interesting for a wider sphere of people. In collecting of local materials a collaboration with archives and museums, with academic community, with community groups and with individuals comes in forefront. Digital local studies collections with their contents support local diversity, lifelong learning and social inclusion. The crucial elements of a digital local studies collection are attractive local contents with fast and simple access from one place – a portal. In the digital age public libraries become managers of knowledge also by establishing digital local studies collections.

  9. Local Agenda 21 - from global idea to local action

    DEFF Research Database (Denmark)

    Hoffmann, Birgitte

    1999-01-01

    The article give a status of the Danish works with Local Agenda 21 and discusses Local Agenda 21 as a planning tool. It describes the idea of Local Agenda 21 as a large meeting, which everybody attends. This picture is elaborated and discussed form different angles: the items on the agenda...

  10. Natural resources management by local associations in Ifedore local ...

    African Journals Online (AJOL)

    Management of natural resource by local associations not only in its socio ecological but also in its socio economic context will go a long way in reducing environmental degradation in some local communities. This study examined the operational capacity for natural resource management by local associations in Ifedore ...

  11. Local control stations

    International Nuclear Information System (INIS)

    Brown, W.S.; Higgins, J.C.; Wachtel, J.A.

    1993-01-01

    This paper describes research concerning the effects of human engineering design at local control stations (i.e., operator interfaces located outside the control room) on human performance and plant safety. The research considered both multifunction panels (e.g. remote shutdown panels) as well as single-function interfaces (e.g., valves, breakers, gauges, etc.). Changes in performance shaping factors associated with variations in human engineering at LCSs were estimated based on expert opinion. By means of a scaling procedure, these estimates were used to modify the human error probabilities in a PRA model, which was then employed to generate estimates of plant risk and scoping-level value/impact ratios for various human engineering upgrades. Recent documentation of human engineering deficiencies at single-function LCSs was also reviewed, and an assessment of the current status of LCSs with respect to human engineering was conducted

  12. Local Democracy in Myanmar

    DEFF Research Database (Denmark)

    Kyed, Helene Maria; Harrisson, Annika Pohl; McCarthy, Gerard

    Myanmar is undergoing a comprehensive political transition. In April this year the first democratically elected government in six decades came into power under the leadership of NLD, the pro-democracy party headed by Aung San Suu Kyi. The largest peace conference in the country’s history was held...... in early September, and Myanmar again made the international headlines a week later when Kofi Annan visited the country to head a commission for addressing communal violence. These national events are crucial to the democratization process in Myanmar and for ending the almost seven decades of civil war....... However, often overlooked in this larger picture of transition is the state of local democracy, including village level governance and everyday state-citizen engagements. Political changes at this level are equally crucial for the wider democratization process. This roundtable summary discusses the 2016...

  13. Localized folicular lymphomas

    International Nuclear Information System (INIS)

    Soubeyran, P.; Eghbali, H.; Bonichon, F.; Coindre, J.M.; Richaud, P.; Hoerni, B.

    1988-01-01

    From 1966 to 1985, 103 patients with a localized follicular lymphoma were treated at the Fondation Bergonie. Clinical staging was performed using, after physical examination, chest X-rays, bipedal lymphangiography and unilateral bone marrow biopsy (BMB). The patients were then treated by radiotherapy with or without chemotherapy. Overall survival (OS) at 5 and 10 years is 69 and 56.3%, respectively. Relapse-free survival (RFS) is 53.7 and 49%. Unifactorial analysis shows three prognostic parameters to be independently significant in terms of OS: age, stage and B symptons. In terms of RFS, only 2 factors are significant: age and B symptons. Multivariate analysis (Cox model) shows that age is a more important prognostic factor than stage. 40 refs.; 3 figs.; 3 tabs

  14. Changing local land systems

    DEFF Research Database (Denmark)

    Friis, Cecilie; Reenberg, Anette; Heinimann, Andreas

    2016-01-01

    . Combining the conceptual lenses of land systems and livelihood approaches, this paper demonstrates how the land use system has changed substantially because of the establishment of the rubber plantation by the company, notably in the linkages between livestock rearing, upland shifting cultivation......This paper investigates the direct and cascading land system consequences of a Chinese company's land acquisition for rubber cultivation in northern Laos. Transnational land acquisitions are increasingly acknowledged as an important driver of direct land use conversion with implications for local...... land-based livelihoods. The paper presents an empirical case study of the village of Na Nhang Neua in Nambak District, Luang Prabang Province, using a mixed methods approach to investigate the positive and negative implications for household agricultural strategies, income generation and food security...

  15. The Local Fractional Bootstrap

    DEFF Research Database (Denmark)

    Bennedsen, Mikkel; Hounyo, Ulrich; Lunde, Asger

    We introduce a bootstrap procedure for high-frequency statistics of Brownian semistationary processes. More specifically, we focus on a hypothesis test on the roughness of sample paths of Brownian semistationary processes, which uses an estimator based on a ratio of realized power variations. Our...... new resampling method, the local fractional bootstrap, relies on simulating an auxiliary fractional Brownian motion that mimics the fine properties of high frequency differences of the Brownian semistationary process under the null hypothesis. We prove the first order validity of the bootstrap method...... and in simulations we observe that the bootstrap-based hypothesis test provides considerable finite-sample improvements over an existing test that is based on a central limit theorem. This is important when studying the roughness properties of time series data; we illustrate this by applying the bootstrap method...

  16. Document Management in Local Government.

    Science.gov (United States)

    Williams, Bernard J. S.

    1998-01-01

    The latest in electronic document management in British local government is discussed. Finance, revenues, and benefits systems of leading vendors to local authorities are highlighted. A planning decisions archive management system and other information services are discussed. (AEF)

  17. Inference for local autocorrelations in locally stationary models.

    Science.gov (United States)

    Zhao, Zhibiao

    2015-04-01

    For non-stationary processes, the time-varying correlation structure provides useful insights into the underlying model dynamics. We study estimation and inferences for local autocorrelation process in locally stationary time series. Our constructed simultaneous confidence band can be used to address important hypothesis testing problems, such as whether the local autocorrelation process is indeed time-varying and whether the local autocorrelation is zero. In particular, our result provides an important generalization of the R function acf() to locally stationary Gaussian processes. Simulation studies and two empirical applications are developed. For the global temperature series, we find that the local autocorrelations are time-varying and have a "V" shape during 1910-1960. For the S&P 500 index, we conclude that the returns satisfy the efficient-market hypothesis whereas the magnitudes of returns show significant local autocorrelations.

  18. Local democracy in large municipalities

    DEFF Research Database (Denmark)

    Thuesen, Annette Aagaard

    2017-01-01

    Municipal amalgamations in Denmark in 2007 led to concern for local rural democracy, as the number of politicians from rural areas dropped after the reform. To preserve rural democracy, local councils at the village level were established in some municipalities, and they have begun to prepare local...

  19. 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)

  20. [Local treatment of liver tumors

    DEFF Research Database (Denmark)

    Pless, T.K.; Skjoldbye, Bjørn Ole

    2008-01-01

    Local treatment of non-resectable liver tumors is common. This brief review describes the local treatment techniques used in Denmark. The techniques are evaluated according to the evidence in literature. The primary local treatment is Radiofrequency Ablation of both primary liver tumors and liver...

  1. Local strategies for decontamination

    Energy Technology Data Exchange (ETDEWEB)

    Hubert, P [Institut de Protection et de Surete Nucleaire, Fontenay-aux-Roses cedex (France); Ramzaev, V [Branch of Institute of Radiation Hygiene, Novozybkov, Bryansk region (Russian Federation); Antsypov, G [Chernnobyl State Committee of the Republic of Belarus, Minsk (Belarus); Sobotovich, E [Institute of Geochemistry, Mineralogy and Ore formation, Kiev (Ukraine); Anisimova, L [EMERCOM, Moscow (Russian Federation)

    1996-07-01

    The efficiencies of a great number of techniques for decontamination or dose reduction in contaminated areas have been investigated by several teams of E.C. and CIS scientists (ECP4 project). Modelling, laboratory and field experiments, t and return from experience allowed to assess radiological efficiencies (e.g. 'decontamination factor') and requirements for the operation of numerous practical solutions. Then, those data were supplemented with data on cost and waste generation in order to elaborate all the information for the optimization of decontamination strategies. Results will be presented for about 70 techniques. However, a technique cannot be compared to another from a generic point of view. Rather it is designed for a specific target and the best technology depends on the objectives. It has been decided to implement decision analyses on case studies, and the local conditions and objectives have been investigated. Individual doses ranged from 1 to 5 mSv, with contrasted contributions of internal and external doses. The desire to restore a normal activity in a partially depopulated settlement, and concerns about the recent increase in internal doses were typical incentives for action. The decision aiding analysis illustrated that actions can be usually recommended. Results are outlined here.

  2. Localized scleroderma: imaging features

    International Nuclear Information System (INIS)

    Liu, P.; Uziel, Y.; Chuang, S.; Silverman, E.; Krafchik, B.; Laxer, R.

    1994-01-01

    Localized scleroderma is distinct from the diffuse form of scleroderma and does not show Raynaud's phenomenon and visceral involvement. The imaging features in 23 patients ranging from 2 to 17 years of age (mean 11.1 years) were reviewed. Leg length discrepancy and muscle atrophy were the most common findings (five patients), with two patients also showing modelling deformity of the fibula. One patient with lower extremity involvement showed abnormal bone marrow signals on MR. Disabling joint contracture requiring orthopedic intervention was noted in one patient. In two patients with ''en coup de sabre'' facial deformity, CT and MR scans revealed intracranial calcifications and white matter abnormality in the ipsilateral frontal lobes, with one also showing migrational abnormality. In a third patient, CT revealed white matter abnormality in the ipsilateral parietal lobe. In one patient with progressive facial hemiatrophy, CT and MR scans showed the underlying hypoplastic left maxillary antrum and cheek. Imaging studies of areas of clinical concern revealed positive findings in half our patients. (orig.)

  3. Localized scleroderma: imaging features

    Energy Technology Data Exchange (ETDEWEB)

    Liu, P. (Dept. of Diagnostic Imaging, Hospital for Sick Children, Toronto, ON (Canada)); Uziel, Y. (Div. of Rheumatology, Hospital for Sick Children, Toronto, ON (Canada)); Chuang, S. (Dept. of Diagnostic Imaging, Hospital for Sick Children, Toronto, ON (Canada)); Silverman, E. (Div. of Rheumatology, Hospital for Sick Children, Toronto, ON (Canada)); Krafchik, B. (Div. of Dermatology, Dept. of Pediatrics, Hospital for Sick Children, Toronto, ON (Canada)); Laxer, R. (Div. of Rheumatology, Hospital for Sick Children, Toronto, ON (Canada))

    1994-06-01

    Localized scleroderma is distinct from the diffuse form of scleroderma and does not show Raynaud's phenomenon and visceral involvement. The imaging features in 23 patients ranging from 2 to 17 years of age (mean 11.1 years) were reviewed. Leg length discrepancy and muscle atrophy were the most common findings (five patients), with two patients also showing modelling deformity of the fibula. One patient with lower extremity involvement showed abnormal bone marrow signals on MR. Disabling joint contracture requiring orthopedic intervention was noted in one patient. In two patients with ''en coup de sabre'' facial deformity, CT and MR scans revealed intracranial calcifications and white matter abnormality in the ipsilateral frontal lobes, with one also showing migrational abnormality. In a third patient, CT revealed white matter abnormality in the ipsilateral parietal lobe. In one patient with progressive facial hemiatrophy, CT and MR scans showed the underlying hypoplastic left maxillary antrum and cheek. Imaging studies of areas of clinical concern revealed positive findings in half our patients. (orig.)

  4. Local supervision of solariums

    International Nuclear Information System (INIS)

    2004-01-01

    In Norway, new regulations on radiation protection and application of radiation came into force on the first of January 2004. Local authorities may now perform the supervision of solariums. There are over 500 solar studios in Norway, with over 5000 solariums accessible to the public. An unknown number of solariums are in private homes, on workplaces, and in hotels and fitness studios. Norway currently has the highest frequency of skin cancer in Europe. The frequency of mole cancer has increased sixfold during the last 30 years, and 200 people die each year of this type of cancer. The Nordic cancer registers estimate that 95 per cent of the skin cancer incidences would have been avoided by limiting sunbathing. It is unknown how many cases are due to the use of solariums. But several studies indicate increased risk of mole cancer caused by solariums. It was found in previous inspection of 130 solariums that only 30 per cent had correct tubes and lamps. Only one solarium satisfied all the requirements of the regulations. But this has since improved. With the new regulations, all solarium businesses offering cosmetic solariums for sale, renting out or use have an obligation to submit reports to the Radiation Protection Authority

  5. Local strategies for decontamination

    International Nuclear Information System (INIS)

    Hubert, P.; Ramzaev, V.; Antsypov, G.; Sobotovich, E.; Anisimova, L.

    1996-01-01

    The efficiencies of a great number of techniques for decontamination or dose reduction in contaminated areas have been investigated by several teams of E.C. and CIS scientists (ECP4 project). Modelling, laboratory and field experiments, t and return from experience allowed to assess radiological efficiencies (e.g. 'decontamination factor') and requirements for the operation of numerous practical solutions. Then, those data were supplemented with data on cost and waste generation in order to elaborate all the information for the optimization of decontamination strategies. Results will be presented for about 70 techniques. However, a technique cannot be compared to another from a generic point of view. Rather it is designed for a specific target and the best technology depends on the objectives. It has been decided to implement decision analyses on case studies, and the local conditions and objectives have been investigated. Individual doses ranged from 1 to 5 mSv, with contrasted contributions of internal and external doses. The desire to restore a normal activity in a partially depopulated settlement, and concerns about the recent increase in internal doses were typical incentives for action. The decision aiding analysis illustrated that actions can be usually recommended. Results are outlined here

  6. On the local equilibrium condition

    International Nuclear Information System (INIS)

    Hessling, H.

    1994-11-01

    A physical system is in local equilibrium if it cannot be distinguished from a global equilibrium by ''infinitesimally localized measurements''. This should be a natural characterization of local equilibrium, but the problem is to give a precise meaning to the qualitative phrase ''infinitesimally localized measurements''. A solution is suggested in form of a Local Equilibrium Condition (LEC), which can be applied to linear relativistic quantum field theories but not directly to selfinteracting quantum fields. The concept of local temperature resulting from LEC is compared to an old approach to local temperature based on the principle of maximal entropy. It is shown that the principle of maximal entropy does not always lead to physical states if it is applied to relativistic quantum field theories. (orig.)

  7. Localization of primary aldosteronism

    International Nuclear Information System (INIS)

    Pagny, J.Y.; Chatellier, G.; Raynaud, A.; Plouin, P.F.; Corvol, P.

    1988-01-01

    After diagnosis of primary aldosteronism on the basis of biochemical evidence, the detection of the tumour is of crucial importance in the management of the disease. The efficacy of CT-Scan, Iodo-Cholesterol Scintigraphy, digitalized phlebography, adrenal vein sampling for steroid measurements (AVS), and Nuclear Magnetic Resonance (NMR) in 160 hypertensive patients with primary aldosteronism was reviewed. Diagnosis of Conn's adenoma (n=96) or Adrenal Hyperplasia (n=40) was confirmed by surgery or at least two concordant tumour localization tests. Scintigraphy gave a correct diagnosis in 53% of the 51 exams, CT-Scan in 82% of the 85 exams, and phlebography in 79% of 61 exams. Plasma Aldosterone/ Cortisol ratio was 5 times higher on the side of adenoma in 55% of the 47 cases but this ratio was also present in 23% of 22 patients with adrenal hyperplasia. Each procedure exhibited few false positive and false negative cases. NMR performed in 15 patients with Conn's adenoma identified all the cases. But tumours displayed a signal close to the liver signal and identical to the normal adrenal. These results and the risk of invasive procedure (failure of catheterization of the right adrenal vein (n=6) and adrenal haematoma (n=2) lead to propose a schema of exploration of patients with primary aldosteronism. The CT-Scan could be performed at the first step once the biological diagnosis confirmed. Phlebography and AVS will be performed only if tumour was less than 1 cm at the CT-Scan despite important biological abnormalities. This schema requires to be validated by a prospective evaluation [fr

  8. Indigeneity: global and local.

    Science.gov (United States)

    Merlan, Francesca

    2009-06-01

    The term indigenous, long used to distinguish between those who are "native" and their "others" in specific locales, has also become a term for a geocultural category, presupposing a world collectivity of "indigenous peoples" in contrast to their various "others." Many observers have noted that the stimuli for internationalization of the indigenous category originated principally from particular nation-states-Anglo-American settler colonies and Scandinavia. All, I argue, are relevantly political cultures of liberal democracy and weighty (in different ways) in international institutional affairs. However, international indigeneity has not been supported in any unqualified way by actions taken in the name of several nation-states that were among its main points of origin. In fact, staunch resistance to the international indigenous project has recently come from four of them. In 2007, the only four voting countries to reject the main product of international indigenist activity over the past 30 years, the Declaration on the Rights of Indigenous Peoples, were Australia, the United States, Canada, and New Zealand. In these locations, forms of "indigenous relationship" emerged that launched international indigeneity and that strongly influenced international perceptions of what "indigeneity" is and who "indigenous peoples" may be. Some other countries say the model of indigenous relationship that they see represented by the "establishing" set is inapplicable to themselves (but have nonetheless had to take notice of expanding internationalist indigenism). The apparently paradoxical rejection of the draft declaration by the establishing countries is consistent with the combination of enabling and constraining forces that liberal democratic political cultures offer.

  9. All strategy is local.

    Science.gov (United States)

    Greenwald, Bruce; Kahn, Judd

    2005-09-01

    The aim of strategy is to master a market environment by understanding and anticipating the actions of other economic agents, especially competitors. A firm that has some sort of competitive advantage-privileged access to customers, for instance--will have relatively few competitors to contend with, since potential competitors without an advantage, if they have their wits about them, will stay away. Thus, competitive advantages are actually barriers to entry and vice versa. In markets that are exposed, by contrast, competition is intense. If the incumbents have even brief success in earning greater than normal returns on investments, new entrants will swarm in to grab a share of the profits. Sooner or later, the additional competition will push returns as far down as the firms' costs of capital. For firms operating in such markets, the only choice is to forget about strategy and run the business as efficiently as possible. Barriers to entry are easier to maintain in a competitive arena that is "local", either in the geographic sense or in the sense of being limited to one product or a handful of related ones. The two most powerful competitive advantages-customer captivity and economies of scale-are more achievable and sustainable in circumscribed markets of this kind. Their opposites are the open markets and host of rivals that are features of globalization. Compapies entering such markets risk frittering away the advantages they secured on smaller playing fields.., Ifa company wants to grow but still obtain superior returns, the authors argue, the best strategy is to dominate a series of discrete but preferably contiguous markets and then expand only at their edges. WalMart's diminishing margins over the past 15 years are strong evidence of the danger of proceeding otherwise.

  10. Performing a local barrier operation

    Science.gov (United States)

    Archer, Charles J; Blocksome, Michael A; Ratterman, Joseph D; Smith, Brian E

    2014-03-04

    Performing a local barrier operation with parallel tasks executing on a compute node including, for each task: retrieving a present value of a counter; calculating, in dependence upon the present value of the counter and a total number of tasks performing the local barrier operation, a base value, the base value representing the counter's value prior to any task joining the local barrier; calculating, in dependence upon the base value and the total number of tasks performing the local barrier operation, a target value of the counter, the target value representing the counter's value when all tasks have joined the local barrier; joining the local barrier, including atomically incrementing the value of the counter; and repetitively, until the present value of the counter is no less than the target value of the counter: retrieving the present value of the counter and determining whether the present value equals the target value.

  11. Local fields and their extensions

    CERN Document Server

    Fesenko, I B

    2002-01-01

    This book offers a modern presentation of local fields whose spectacular development was initiated almost one hundred years ago by K. Hensel. The volume consists of nine chapters divided into four parts: arithmetic properties of local fields, class field theory for various types of local fields and generalizations, explicit formulas for the Hilbert pairing, and Milnor K-groups of fields and of local fields. The first three parts essentially simplify, revise, and update the first edition. This second edition contains about sixty additional pages reflecting several aspects of the developments in local number theory in the last ten years. Exercises point to many other paths for exploration. The book is designed for graduate students and research mathematicians interested in local number theory and its applications in arithmetic algebraic geometry.

  12. To renew local energy policies

    International Nuclear Information System (INIS)

    Bailleul, Esther; Alfano, Patrick; Ballan, Etienne; Bosboeuf, Pascale; Braun, Nicolas; Budin, Jacques-Olivier; Caron, Jean-Francois; Couturier, Christian; Dantec, Ronan; Ducolombier, Alexandre; Durand, Lucas; Haeringer, Nicolas; Izard, Charlotte; Jadot, Yannick; Joos, Marine; Landel, Pierre-Antoine; Le Du, Mathieu; Lucas, Guillaume; Maya, Michel; Moisan, Marie; Peullemeulle, Justine; Pin, Pascaline; Poize, Noemie; Regnier, Yannick; Rudinger, Andreas; Saultier, Patrick; Serne, Pierre; Zeroual, Bouchr; Arevalo, Henri; Bregeon, Anne; Vauquois, Victor; Aussavy, Gregoire

    2016-08-01

    Presented as a guide, this book proposes an operational and transverse approach to local action in the field of energy. It is illustrated by many field examples which show how actors have been able to (re)gain control of the energy issue. In the first part in which they present the main issues, the authors outline that local authorities are in front line for a European energy transition, recall the French legal framework for local energy transition, describe how to address local energy self-sufficiency, and comment stakes and levers for energy transition financing. The second part deals with action. The authors there describe how to manage a local energy transition, how to act transversally, how to get citizen involved, and how to relate energy transition and local development

  13. Local government and climate policy

    International Nuclear Information System (INIS)

    Burger, H.; Menkveld, M.; Coenen, F.H.J.M.

    2000-01-01

    Local government in the Netherlands could play a greater role than they currently do in reducing greenhouse gas emissions in the country. This fact formed the motivation for initiating the research project on Local Government and Climate Policy. Many local climate options are known in theory. Options for reduction that lie within the sphere of influence of Dutch local government are, for example, sustainable building or encouraging the utilisation of sustainable energy. But actual practice turns out to be rather refractory. If such options are to be implemented, then one has to overcome institutional barriers, such as the co-operation between different departments in the same local authority. The objective of this research is to improve the contribution that local government makes to climate policy

  14. Observations of Local Seychelles Circulation

    Science.gov (United States)

    2015-09-30

    1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Observations of Local Seychelles Circulation Geno...goal for the proposed work is to develop predictive capabilities for physical oceanography for the Seychelles region in support of locally relevant...observations in the Seychelles region that will lead to long-term data collection efforts. In collaboration with local partnerships, we will carry out

  15. Local Agenda 21 and poverty

    OpenAIRE

    Palmans, Eva; Marysse, Stefaan

    2003-01-01

    Poverty, the increasing urbanisation of poverty and the environmental degradation are major problems facing the actual world. This is reflected in international conferences and agendas, such as Local Agenda 21. This agenda is responding to the current problems by promoting sustainable development through local action and by using participatory methods. Our major concern is to reflect on the impact of the Local Agenda 21 on the reduction of poverty in a Third World context.

  16. A Parameter Study of Localization

    Directory of Open Access Journals (Sweden)

    Sandor Stephen Mester

    1996-01-01

    Full Text Available Extensive work has been done on the vibration characteristics of perfectly periodic structures. Disorder in the periodic pattern has been found to lead to localization in one-dimensional periodic structures. It is important to understand localization because it causes energy to be concentrated near the disorder and may cause an overestimation of structural damping. A numerical study is conducted to obtain a better understanding of localization. It is found that any mode, even the first, can localize due to the presence of small imperfections.

  17. Local Government System in Japan

    Directory of Open Access Journals (Sweden)

    Vladimir V. Redko

    2016-12-01

    Full Text Available The article is devoted to the issues of the activities of the local government of Japan. Particular attention is drawn to the legal framework and the material basis for the functioning of local self-government bodies. The system of local self-government is considered as a special form of self-government with a specific functional and meaning; system of municipal management and delegation of authority, as well as features of interaction between civil and imperious levels. The allocation of the city with a special status, as well as the financial structure of the local government of Japan, is considered in detail.

  18. Radioprotective effect of local hypothermia

    International Nuclear Information System (INIS)

    Hong, Seong-Su; Ogawa, Yoshihiro; Higano, Shuichi; Nakamura, Mamoru; Hoshino, Fumihiko

    1985-01-01

    We attempted local hypothermia to prevent radiation dermatitis and stomatitis. With regard to parasternal skin reactions postoperatively irradiated breast cancer, dry and moist desquamation, which occasionally occurred with conventional irradiation was not observed in combination with local cooling. As for head and neck tumors, patients who complained of stomatitis decreased with the local cooling, and no one wanted a pause in irradiation before 40 Gy. As local hypothermia is free from danger and does not require special equipment, it was considered to be widely applicable. (author)

  19. Globalization vs. localization: global food challenges and local sollutions

    NARCIS (Netherlands)

    Quaye, W.; Jongerden, J.P.; Essegbey, G.; Ruivenkamp, G.T.P.

    2010-01-01

    The objective of this study was to examine the effect of global-local interactions on food production and consumption in Ghana, and identify possible local solutions. Primary data were collected using a combination of quantitative-qualitative methods, which included focus group discussions and

  20. X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique.

    Science.gov (United States)

    Genoni, Alessandro

    2013-07-09

    Following the X-ray constrained wave function approach proposed by Jayatilaka, we have devised a new technique that allows to extract molecular orbitals strictly localized on small molecular fragments from sets of experimental X-ray structure factors amplitudes. Since the novel strategy enables to obtain electron distributions that have quantum mechanical features and that can be easily interpreted in terms of traditional chemical concepts, the method can be also considered as a new useful tool for the determination and the analysis of charge densities from high-resolution X-ray experiments. In this paper, we describe in detail the theory of the new technique, which, in comparison to our preliminary work, has been improved both treating the effects of isotropic secondary extinctions and introducing a new protocol to halt the fitting procedure against the experimental X-ray scattering data. The performances of the novel strategy have been studied both in function of the basis-sets flexibility and in function of the quality of the considered crystallographic data. The tests performed on four different systems (α-glycine, l-cysteine, (aminomethyl)phosphonic acid and N-(trifluoromethyl)formamide) have shown that the achievement of good statistical agreements with the experimental measures mainly depends on the quality of the crystal structures (i.e., geometry positions and thermal parameters) used in the X-ray constrained calculations. Finally, given the reliable transferability of the obtained Extremely Localized Molecular Orbitals (ELMOs), we envisage to exploit the novel approach to construct new ELMOs databases suited to the development of linear-scaling methods for the refinement of macromolecular crystal structures.

  1. 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)

  2. 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)

  3. Linear transceiver design for nonorthogonal amplify-and-forward protocol using a bit error rate criterion

    KAUST Repository

    Ahmed, Qasim Zeeshan; Park, Kihong; Alouini, Mohamed-Slim; Aï ssa, Sonia

    2014-01-01

    The ever growing demand of higher data rates can now be addressed by exploiting cooperative diversity. This form of diversity has become a fundamental technique for achieving spatial diversity by exploiting the presence of idle users in the network

  4. The K-property of 4D billiards with nonorthogonal cylindric scatterers

    International Nuclear Information System (INIS)

    Simanyi, N.; Szasz, D.

    1994-01-01

    The K-property of cylindric billiards give on the 4-torus is established. These billiards are neither open-quotes orthogonal,close quotes where general necessary and sufficient conditions were obtained by D.Szasz, nor isomorphic to hard-ball systems, where the connecting path formula of N. Simanyi is a hand

  5. Non-Orthogonal Multiple Access for Large-Scale 5G Networks: Interference Aware Design

    KAUST Repository

    Ali, Konpal S.; Elsawy, Hesham; Chaaban, Anas; Alouini, Mohamed-Slim

    2017-01-01

    the cell), which is a major performance limiting parameter in 5G networks. This article sheds light on the drastic negative-impact of intercell interference on the NOMA performance and advocates interference-aware NOMA design that jointly accounts for both

  6. Distributed detection in UWB sensor networks under non-orthogonal Nakagami-m fading

    KAUST Repository

    Mehbodniya, Abolfazl; Bielefeld, Daniel; Aissa, Sonia; Mathar, Rudolf; Adachi, Fumiyuki

    2011-01-01

    . In this paper, we present an opportunistic power assignment strategy for distributed detection in parallel fusion WSNs, considering a Nakagami-m fading model for the communication channel and time-hopping (TH) UWB for the transmitter circuit of the sensor nodes

  7. A non-orthogonal harmonic-oscillator basis for three-body problems

    International Nuclear Information System (INIS)

    Agrello, D.A.; Aguilera-Navarro, V.C.; Chacon, E.

    1979-01-01

    A set of harmonic-oscillator states suitable for the representation of the wave function of the bound states of a system of three identical particles, is presented. As an illustration of the possibilities of the states defined in this paper, they are applied in a variational determination of the lowest symmetric S state of 12 C, in the model of three structureless α particles interacting through the Coulomb force plus a phenomenological two-body force. (author) [pt

  8. Local cohomology and superselection structure

    International Nuclear Information System (INIS)

    Roberts, J.E.

    1976-02-01

    A novel quantum analogue of the classical problem of cohomology incorporating locality is introduced and is shown to generate those superselection sectors whose charge can be strictly localized. In a 2-dimensional space-time there are further possibilities; in particular, soliton sectors can be generated by this procedure [fr

  9. Building Local Governance in Denmark

    DEFF Research Database (Denmark)

    Damgaard, Bodil

    local level actors through partnerships and networks and discuss how such involvement may improve societal regulation. The paper analyses the apparent paradox that local partnerships are mandated though hierarchical structures (law) and discusses the consequences hereof with regard to central features...

  10. A survey of local cohomology

    International Nuclear Information System (INIS)

    Roberts, J.E.

    1977-06-01

    Local cohomology is discussed in Wightman field theory and algebraic field theory. Applications are made to superselection structure, solitons, spontaneously broken gauge symmetries and quantum electrodynamics. A simplified picture of the probable relationship between gauge theories and the local 2-cohomology is presented

  11. Local coexistance of different phases

    International Nuclear Information System (INIS)

    Narnhofer, H.

    1982-01-01

    Under intuitively reasonable assumptions it is shown that in two dimensions different phases cannot exist locally. In three dimensions we discuss the possibility of local coexistance of districts with different magnetization for the Heisenberg ferromagnet and show that an interaction that breaks rotational invariance is necessary for this phenomenon. (Author)

  12. Applications of locally orderless images

    NARCIS (Netherlands)

    Ginneken, van B.; Haar Romenij, ter B.M.

    2000-01-01

    In a recent work, J. J. Koenderink and A. J. Van Doorn considered a family of three intertwined scale-spaces coined the locally orderless image (LOI) (1999, J. Comput. Vision, 31 (2/3), 159–168). The LOI represents the image, observed at inner scale ó, as a local histogram with bin-width â, at each

  13. A geometrical perspective on localization

    NARCIS (Netherlands)

    Dulman, S.O.; Baggio, A.; Havinga, Paul J.M.; Langendoen, K.G.; Zhang, Ying; Ye, Yinyu

    2008-01-01

    A large number of localization algorithms for wireless sensor networks (WSNs) are evaluated against the Cramer-Rao Bound (CRB) as an indicator of how good the algorithm performs. The CRB defines the lower bound on the precision of an unbiased localization estimator. The CRB concept, borrowed from

  14. BOOK REVIEW: Improving Local Government

    Directory of Open Access Journals (Sweden)

    Jaap de Visser

    2009-11-01

    Full Text Available This book is a compilation of ten essays on local government with an introductory and concluding chapter. The themes discussed include metropolitan governance, the role of community leadership, the value of best practice as an administration technique, indigenous knowledge, intergovernmental relations, public-private partnerships and local management.

  15. Is Local Community the Answer?

    DEFF Research Database (Denmark)

    Bruun, Ole; Olwig, Mette Fog

    2015-01-01

    This article critically examines claims that “local community” and “local/traditional knowledge” are vital contributions to safeguarding socio-economic stability and securing sustainable resource uses in times of stress. The empirical focus is on Central Vietnam, but the argument is relevant...

  16. Meet the local policy workers

    DEFF Research Database (Denmark)

    Wimmelmann, Camilla L.; Vallgårda, Signild; Jensen, Anja MB

    2018-01-01

    Reporting on an interview and observation based study in Danish municipalities, this article deals with local policy workers, and takes departure in the great variation we observed in implementation of centrally issued health promotion guidelines. We present five types of local policy workers, ea...

  17. Global Policies and Local Practice

    DEFF Research Database (Denmark)

    Rasche, Andreas; Gilbert, Dirk Ulrich

    networks that are embedded in a wider global network, I argue that tighter couplings (within local networks) and looser couplings (between local networks) coexist. Second, I suggest that this coexistence of couplings enables MSIs to generate policy outcomes which address the conditions of a transnational...

  18. Global Policies and Local Practice

    DEFF Research Database (Denmark)

    Rasche, Andreas

    2012-01-01

    networks that are embedded in a wider global network, I argue that tighter couplings (within local networks) and looser couplings (between local networks) coexist. Second, I suggest that this coexistence of couplings enables MSIs to generate policy outcomes which address the conditions of a transnational...

  19. Local initiative extrapolated to nation

    DEFF Research Database (Denmark)

    Wittchen, Kim Bjarne; Kragh, Jesper; Brøgger, Morten

    In the municipality of Sønderborg, in the southern part of Jutland, there is a shining example initiated in 2007, ProjectZero, of a local initiative that have resulted in extensive energy savings in residential buildings and at the same time created local workplaces. The intension with the pilot...

  20. Local community, mobility and belonging

    DEFF Research Database (Denmark)

    Jørgensen, Anja; Arp Fallov, Mia; Knudsen, Lisbeth B.

    2011-01-01

    ,recent developments in the understandings of mobility and local communities,and presents different theoretical views on local belonging.These questions highlight the necessity to discuss and investigate two overall narratives in social theory about the connection between space and social relations.Namely,1...

  1. 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

  2. Separability of local reactivity descriptors

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The size-dependence of different local reactivity descriptors of dimer A2 and AB type of sys- tems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleo- philicity, local softness ...

  3. Strategy for Developing Local Chicken

    Directory of Open Access Journals (Sweden)

    Sofjan Iskandar

    2006-12-01

    Full Text Available Chicken industry in Indonesia offer jobs for people in the village areas . The balance in development industry of selected and local chicken has to be anticipated as there has been threat of reducing importation of grand parent stock of selected chicken due to global avian influenza . In the mean time, high appreciation to the local chicken has been shown by the existence of local chicken farms in the size of business scale . For local chicken business, the government has been built programs, projects, and infrastructures, although the programs and projects were dropped scattered in to several institutions, which were end up with less significant impact to the people. Therefore, it is the time that the government should put more efforts to integrate various sources . focusing in enhancing local chicken industry .

  4. An Open Localization and Local Communication Embodied Sensor

    Directory of Open Access Journals (Sweden)

    Alvaro Gutiérrez

    2008-11-01

    Full Text Available In this paper we describe a localization and local communication system which allows situated agents to communicate locally, obtaining at the same time both the range and the bearing of the emitter without the need of any centralized control or any external reference. The system relies on infrared communications with frequency modulation and is composed of two interconnected modules for data and power measurement. Thanks to the open hardware license under which it is released, the research community can easily replicate the system at a low cost and/or adapt it for applications in sensor networks and in robotics.

  5. Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals

    Science.gov (United States)

    Golze, Dorothea; Benedikter, Niels; Iannuzzi, Marcella; Wilhelm, Jan; Hutter, Jürg

    2017-01-01

    An integral scheme for the efficient evaluation of two-center integrals over contracted solid harmonic Gaussian functions is presented. Integral expressions are derived for local operators that depend on the position vector of one of the two Gaussian centers. These expressions are then used to derive the formula for three-index overlap integrals where two of the three Gaussians are located at the same center. The efficient evaluation of the latter is essential for local resolution-of-the-identity techniques that employ an overlap metric. We compare the performance of our integral scheme to the widely used Cartesian Gaussian-based method of Obara and Saika (OS). Non-local interaction potentials such as standard Coulomb, modified Coulomb, and Gaussian-type operators, which occur in range-separated hybrid functionals, are also included in the performance tests. The speed-up with respect to the OS scheme is up to three orders of magnitude for both integrals and their derivatives. In particular, our method is increasingly efficient for large angular momenta and highly contracted basis sets.

  6. Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform

    Science.gov (United States)

    Nagy, Péter R.; Kállay, Mihály

    2017-06-01

    An improved algorithm is presented for the evaluation of the (T) correction as a part of our local natural orbital (LNO) coupled-cluster singles and doubles with perturbative triples [LNO-CCSD(T)] scheme [Z. Rolik et al., J. Chem. Phys. 139, 094105 (2013)]. The new algorithm is an order of magnitude faster than our previous one and removes the bottleneck related to the calculation of the (T) contribution. First, a numerical Laplace transformed expression for the (T) fragment energy is introduced, which requires on average 3 to 4 times fewer floating point operations with negligible compromise in accuracy eliminating the redundancy among the evaluated triples amplitudes. Second, an additional speedup factor of 3 is achieved by the optimization of our canonical (T) algorithm, which is also executed in the local case. These developments can also be integrated into canonical as well as alternative fragmentation-based local CCSD(T) approaches with minor modifications. As it is demonstrated by our benchmark calculations, the evaluation of the new Laplace transformed (T) correction can always be performed if the preceding CCSD iterations are feasible, and the new scheme enables the computation of LNO-CCSD(T) correlation energies with at least triple-zeta quality basis sets for realistic three-dimensional molecules with more than 600 atoms and 12 000 basis functions in a matter of days on a single processor.

  7. Non-local charges in local quantum field theory

    International Nuclear Information System (INIS)

    Buchholz, D.; Lopuszanski, J.T.; Rabsztyn, S.

    1985-05-01

    Non-local charges are studied in the general setting of local quantum field theory. It is shown, that these charges can be represented as polynomials in the incoming respectively outgoing fields with coefficients (kernels) which are subject to specific constraints. For the restricted class of models of a scalar, massive, self interacting particle in four dimensions, a more detailed analysis shows that all non-local charges of the generic type (genus 2) are products of generators of the Poincare group. This analysis, which is based on the macroscopic causality properties of the S-matrix, seems to indicate that less trivial examples of non-local charges can only exist in two dimensions. (orig.)

  8. Wind energy and local development; Eolien et developpement local

    Energy Technology Data Exchange (ETDEWEB)

    Depreste, B. [Ministere de l' Amenagement du Territoire et de l' Environnement, 75 - Paris (France); Beutin, Ph. [Agence de l' Environnement et de la Maitrise de l' Energie, ADEME, 75 - Paris (France); Cabanes, A. [Communes du Canton de Saint Agreve, 07 (France); Puig, J.; Jochen, T. [BWE, Berlin (Germany); Gunnar boye, Olesen [Danish Organisation for Renewable Energy (Denmark); Preben, Maegaard; Bidal, J.L. [FNSEA, 75 - Paris (France); Hartmann, Ch. [Confederation Paysanne, Alsace (France); Jedliczka, M.; Quantin, J.

    2002-04-01

    This issue of Cler Info journal includes a dossier about the development of wind energy in France and in some other European countries (Spain, Germany, Denmark) and about its economical impact at the local scale. (J.S.)

  9. Local/regional policies: Acting globally by thinking locally

    International Nuclear Information System (INIS)

    Hillsman, E.L.

    1991-01-01

    Policies to reduce greenhouse gas emissions from present levels will require changes in local and regional decision making as well as decisions made at national and multinational scales. A number of cities and states have taken action to reduce emissions either directly or as a byproduct of solving local problems such as air quality. These initiatives represent a potential resource to be mobilized in national policy. A series of case studies is under way to understand the decision making involved and its implications, and to identify ways that national policy might support and benefit from local efforts. Preliminary results from the first of these case studies indicate that reductions in greenhouse gas emissions may be greater when set as a direct target than when resulting as a byproduct of other local problem solving

  10. Afghanistan’s Local War: Building Local Defense Forces

    Science.gov (United States)

    2010-01-01

    Afghanistan’s Local War: Building Local Defense Forces economic and other development conditions. As the Nobel Prize- winning economist Amartya Sen ...strengthen warlords 9 Amartya Sen , Development as Freedom, New York: Anchor Books, 2000, p. 11. Mitigating Risks 77 • weaken central government forces...Taliban Afghanistan, Bonn: Bonn International Center for Conversion, 2002. Sen , Amartya , Development as Freedom, New York: Anchor Books, 2000. Shahrani

  11. Efficient Topological Localization Using Global and Local Feature Matching

    Directory of Open Access Journals (Sweden)

    Junqiu Wang

    2013-03-01

    Full Text Available We present an efficient vision-based global topological localization approach in which different image features are used in a coarse-to-fine matching framework. Orientation Adjacency Coherence Histogram (OACH, a novel image feature, is proposed to improve the coarse localization. The coarse localization results are taken as inputs for the fine localization which is carried out by matching Harris-Laplace interest points characterized by the SIFT descriptor. The computation of OACHs and interest points is efficient due to the fact that these features are computed in an integrated process. The matching of local features is improved by using approximate nearest neighbor searching technique. We have implemented and tested the localization system in real environments. The experimental results demonstrate that our approach is efficient and reliable in both indoor and outdoor environments. This work has also been compared with previous works. The comparison results show that our approach has better performance with higher correct ratio and lower computational complexity.

  12. The Local-Cosmopolitan Scientist

    Directory of Open Access Journals (Sweden)

    Barney G. Glaser, Ph.D., Hon. Ph.D.

    2011-12-01

    Full Text Available In contrast to previous discussions in the literature treating cosmopolitan and local as two distinct groups of scientists, this paperi demonstrates the notion of cosmopolitan and local as a dual orientation of highly motivated scientists. This dual orientation is derived from institutional motivation, which is a determinant of both high quality basic research and accomplishment of non-research organizational activities. The dual orientation arises in a context of similarity of the institutional goal of science with the goal of the organization; the distinction between groups of locals and cosmopolitans derives from a conflict between two goals.

  13. Local cases of institutional entrepreneurship:

    DEFF Research Database (Denmark)

    Gretzinger, Susanne; Leick, Birgit

    2018-01-01

    Population ageing and population decline are two contemporary phenomena that imply a tremendous transformation of local markets across many European regions and challenge their economic growth and development in the longer run. In such contexts of market change and, perhaps, crisis, institutional...... agendas and frameworks (including the institutionalised practices used in the local economy) can be stabilising anchors for the strategic planning of firms and public organisations. However, demographic challenges will also put a strain on these institutions that become subject to change themselves...... to support the local economy in coping with demographic challenges....

  14. IT Management in Local Government

    DEFF Research Database (Denmark)

    Nielsen, Peter Axel; Persson, John Stouby

    2010-01-01

    The use of information technology (IT) is increasingly important for local governments (municipalities) in adhering to their responsibilities for providing services to citizens and this requires effective IT management. We present an engaged scholarship approach to formulating the IT management...... problems with local government – not for local government. We define such engaged problem formulation as joint learning and definition of a contemporary and complex problem by researchers and those who experience and know the problem. This engaged problem formulation process was carried out...

  15. Quantum theory and local causality

    CERN Document Server

    Hofer-Szabó, Gábor

    2018-01-01

    This book summarizes the results of research the authors have pursued in the past years on the problem of implementing Bell's notion of local causality in local physical theories and relating it to other important concepts and principles in the foundations of physics such as the Common Cause Principle, Bell's inequalities, the EPR (Einstein-Podolsky-Rosen) scenario, and various other locality and causality concepts. The book is intended for philosophers of science with an interest in the formal background of sciences, philosophers of physics and physicists working in foundation of physics.

  16. Bound entanglement and local realism

    International Nuclear Information System (INIS)

    Kaszlikowski, Dagomir; Zukowski, Marek; Gnacinski, Piotr

    2002-01-01

    We show using a numerical approach, which gives necessary and sufficient conditions for the existence of local realism, that the bound entangled state presented in Bennett et al. [Phys. Rev. Lett. 82, 5385 (1999)] admits a local and realistic description. We also find the lowest possible amount of some appropriate entangled state that must be ad-mixed to the bound entangled state so that the resulting density operator has no local and realistic description and as such can be useful in quantum communication and quantum computation

  17. Lens design and local minima

    International Nuclear Information System (INIS)

    Brixner, B.

    1981-01-01

    The widespread belief that local minima exist in the least squares lens-design error function is not confirmed by the Los Alamos Scientific Laboratory (LASL) optimization program. LASL finds the optimum-mimimum region, which is characterized by small parameter gradients of similar size, small performance improvement per iteration, and many designs that give similar performance. Local minima and unique prescriptions have not been found in many-parameter problems. The reason for these absences is that image errors caused by a change in one parameter can be compensated by changes in the remaining parameters. False local minima have been found, and four cases are discussed

  18. The method of local increments for the calculation of adsorption energies of atoms and small molecules on solid surfaces. Part I. A single Cu atom on the polar surfaces of ZnO.

    Science.gov (United States)

    Schmitt, Ilka; Fink, Karin; Staemmler, Volker

    2009-12-21

    The method of local increments is used in connection with the supermolecule approach and an embedded cluster model to calculate the adsorption energy of single Cu atoms at different adsorption sites at the polar surfaces of ZnO. Hartree-Fock calculations for the full system, adsorbed atom and solid surface, and for the fragments are the first step in this approach. In the present study, restricted open-shell Hartree-Fock (ROHF) calculations are performed since the Cu atom possesses a singly-occupied 4s orbital. The occupied Hartree-Fock orbitals are then localized by means of the Foster-Boys localization procedure. The correlation energies are expanded into a series of many-body increments which are evaluated separately and independently. In this way, the very time-consuming treatment of large systems is replaced with a series of much faster calculations for small subunits. In the present application, these subunits consist of the orbitals localized at the different atoms. Three adsorption situations with rather different bonding characteristics have been studied: a Cu atom atop a threefold-coordinated O atom of an embedded Zn(4)O(4) cluster, a Cu atom in an O vacancy site at the O-terminated ZnO(000-1) surface, and a Cu atom in a Zn vacancy site at the Zn-terminated ZnO(0001) surface. The following properties are analyzed in detail: convergence of the many-body expansion, contributions of the different n-body increments to the adsorption energy, treatment of the singly-occupied orbital as "localized" or "delocalized". Big savings in computer time can be achieved by this approach, particularly if only the localized orbitals in the individual increment under consideration are described by a large correlation adapted basis set, while all other orbitals are treated by a medium-size Hartree-Fock-type basis set. In this way, the method of local increments is a powerful alternative to the widely used methods like DFT or RI-MP2.

  19. Local Area Networks (The Printout).

    Science.gov (United States)

    Aron, Helen; Balajthy, Ernest

    1989-01-01

    Describes the Local Area Network (LAN), a project in which students used LAN-based word processing and electronic mail software as the center of a writing process approach. Discusses the advantages and disadvantages of networking. (MM)

  20. Going Local to Find Help

    Science.gov (United States)

    ... Cover Story: Traumatic Brain Injury Going Local to Find Help Past Issues / Fall 2008 Table of Contents ... phone numbers, maps and directions, such as To Find Out More: Visit www.ninds.nih.gov/Disorders/ ...

  1. HELAS: local helioseismology data website

    International Nuclear Information System (INIS)

    Schunker, Hannah; Gizon, Laurent; Roth, Markus

    2008-01-01

    The Local Helioseismology Network Activity is part of the European Helio-and Asteroseismology Network (HELAS). One aspect of the network activity is to collate multipurpose data sets and make them available to the community for local helioseismic analysis. The first stage of the project is underway whereby high quality and useful data sets have been selected and acquired. The HELAS Local Helioseismology Network Activity website at http://www.mps.mpg.de/projects/seismo/NA4/ provides this data ready to download. Furthermore, the data is supplemented with relevant documentation necessary for further analysis, including details about the data reduction process that has already been applied. The data primarily consists of Doppler velocity observations but also includes observations of the line-of-sight magnetic field, vector magnetic field measurements, intensity and travel time maps. The website will be continuously updated with data thereby providing convenient access to comprehensive data sets appropriate for use in local helioseismology.

  2. Local Climatological Data (LCD) Publication

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Local Climatological Data (LCD) contains summaries from major airport weather stations that include a daily account of temperature extremes, degree days,...

  3. Local Responsiveness in Distant Markets

    DEFF Research Database (Denmark)

    Lubinski, Christina

    2015-01-01

    Multinational corporations face the challenge of balancing global integration and local responsiveness. Localization strategies have been much debated in the literature, and scholars have suggested the 1980s as a watershed moment leading to the development of distinctly transnational companies se......, the political context, and the flow of information between headquarters and subsidiaries showing how and why these companies developed into transnational entities.......Multinational corporations face the challenge of balancing global integration and local responsiveness. Localization strategies have been much debated in the literature, and scholars have suggested the 1980s as a watershed moment leading to the development of distinctly transnational companies...... on the Indian market before WWI, this article traces the competition between different Western gramophone companies and their business strategies for this economically attractive market with institutional voids and rising Indian nationalism. It addresses the specificity of the gramophone and music industry...

  4. Wireless Sensor Network Localization Research

    OpenAIRE

    Liang Xin

    2014-01-01

    DV-Hop algorithm is one of the important range-free localization algorithms. It performs better in isotropic density senor networks, however, it brings larger location errors in random distributed networks. According to the localization principle of the DV-Hop algorithm, this paper improves the estimation of average single hop distance by using the Least Equal Square Error, and revises the estimated distance between the unknown node and the anchor node with compensation coefficient considerin...

  5. Intracellular localization of Arabidopsis sulfurtransferases.

    Science.gov (United States)

    Bauer, Michael; Dietrich, Christof; Nowak, Katharina; Sierralta, Walter D; Papenbrock, Jutta

    2004-06-01

    Sulfurtransferases (Str) comprise a group of enzymes widely distributed in archaea, eubacteria, and eukaryota which catalyze the transfer of a sulfur atom from suitable sulfur donors to nucleophilic sulfur acceptors. In all organisms analyzed to date, small gene families encoding Str proteins have been identified. The gene products were localized to different compartments of the cells. Our interest concerns the localization of Str proteins encoded in the nuclear genome of Arabidopsis. Computer-based prediction methods revealed localization in different compartments of the cell for six putative AtStrs. Several methods were used to determine the localization of the AtStr proteins experimentally. For AtStr1, a mitochondrial localization was demonstrated by immunodetection in the proteome of isolated mitochondria resolved by one- and two-dimensional gel electrophoresis and subsequent blotting. The respective mature AtStr1 protein was identified by mass spectrometry sequencing. The same result was obtained by transient expression of fusion constructs with the green fluorescent protein in Arabidopsis protoplasts, whereas AtStr2 was exclusively localized to the cytoplasm by this method. Three members of the single-domain AtStr were localized in the chloroplasts as demonstrated by transient expression of green fluorescent protein fusions in protoplasts and stomata, whereas the single-domain AtStr18 was shown to be cytoplasmic. The remarkable subcellular distribution of AtStr15 was additionally analyzed by transmission electron immunomicroscopy using a monospecific antibody against green fluorescent protein, indicating an attachment to the thylakoid membrane. The knowledge of the intracellular localization of the members of this multiprotein family will help elucidate their specific functions in the organism.

  6. Regional power and local ecologies

    DEFF Research Database (Denmark)

    Lawrence, D.; Philip, G.; Wilkinson, K.

    2017-01-01

    Archaeological data tend to be gathered at the local level: human agency also operates at this scale. By combining data from multiple surveys conducted within a larger area, it is possible to use local datasets to obtain a perspective on regional trends in settlement, population, and human activity...... and climate are then examined side by side in order to assess long-term human interactions. Crown Copyright (C) 2015 Published by Elsevier Ltd. All rights reserved....

  7. Quantum redundancies and local realism

    International Nuclear Information System (INIS)

    Horodecki, R.; Horodecki, P.

    1994-01-01

    The basic properties of quantum redundancies are presented. The previous definitions of the informationally coherent quantum (ICQ) system are generalized in terms of the redundancies. The ICQ systems are also considered in the context of local realism in terms of the information integrity factor η. The classical region η≤qslant[1]/[2] for the two classes of mixed, nonfactorizable states admitting the local hidden variable model is found. ((orig.))

  8. Generic Local Hamiltonians are Gapless

    Science.gov (United States)

    Movassagh, Ramis

    2017-12-01

    We prove that generic quantum local Hamiltonians are gapless. In fact, we prove that there is a continuous density of states above the ground state. The Hamiltonian can be on a lattice in any spatial dimension or on a graph with a bounded maximum vertex degree. The type of interactions allowed for include translational invariance in a disorder (i.e., probabilistic) sense with some assumptions on the local distributions. Examples include many-body localization and random spin models. We calculate the scaling of the gap with the system's size when the local terms are distributed according to a Gaussian β orthogonal random matrix ensemble. As a corollary, there exist finite size partitions with respect to which the ground state is arbitrarily close to a product state. When the local eigenvalue distribution is discrete, in addition to the lack of an energy gap in the limit, we prove that the ground state has finite size degeneracies. The proofs are simple and constructive. This work excludes the important class of truly translationally invariant Hamiltonians where the local terms are all equal.

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

    DEFF Research Database (Denmark)

    Brandbyge, Mads

    2014-01-01

    , different from what would be obtained by using an orthogonal basis, and dividing surfaces defined in real-space. We argue that this assumption is not required to be fulfilled to get exact results. We show how the current/transmission calculated by the standard Greens function method is independent...

  10. Excitation of helium Rydberg states and doubly excited resonances in strong extreme ultraviolet fields: Full-dimensional quantum dynamics using exponentially tempered Gaussian basis sets

    Czech Academy of Sciences Publication Activity Database

    Kaprálová-Žďánská, Petra Ruth; Šmydke, Jan; Civiš, S.

    2013-01-01

    Roč. 139, č. 10 (2013), s. 104314 ISSN 0021-9606 R&D Projects: GA AV ČR IAAX00100903; GA MŠk(CZ) ME10046; GA ČR GAP205/11/0571 Institutional support: RVO:68378271 Keywords : Gaussian distribution * helium * oscillator strengths * quantum chemistry * rotational states * Rydberg states * two-photon processes Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 3.122, year: 2013

  11. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

    NARCIS (Netherlands)

    de Jong, G.T.; Sola, M.; Visscher, L.; Bickelhaupt, F.M.

    2004-01-01

    To obtain a state-of-the-art benchmark potential energy surface (PES) for the archetypal oxidative addition of the methane C-H bond to the palladium atom, we have explored this PES using a hierarchical series of ab initio methods (Hartree-Fock, second-order Møller-Plesset perturbation theory,

  12. Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?

    Czech Academy of Sciences Publication Activity Database

    Řezáč, Jan; Hobza, Pavel

    2013-01-01

    Roč. 9, č. 5 (2013), s. 2151-2155 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : benchmark interaction energies * database * pairs * S66 Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  13. Interactions of Boranes and Carboranes with Aromatic Systems: CCSD(T) Complete Basis Set Calculations and DFT-SAPT Analysis of Energy Components

    Czech Academy of Sciences Publication Activity Database

    Sedlák, Robert; Fanfrlík, Jindřich; Hnyk, Drahomír; Hobza, Pavel; Lepšík, Martin

    2010-01-01

    Roč. 114, č. 42 (2010), s. 11304-11311 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA MŠk 1M0508; GA AV ČR IAAX00320901 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40320502 Keywords : noncovalent complex * carborane cage * dispersion Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.732, year: 2010

  14. Excitation of helium Rydberg states and doubly excited resonances in strong extreme ultraviolet fields: Full-dimensional quantum dynamics using exponentially tempered Gaussian basis sets

    Czech Academy of Sciences Publication Activity Database

    Kaprálová-Žďánská, Petra Ruth; Šmydke, Jan; Civiš, Svatopluk

    2013-01-01

    Roč. 139, č. 10 (2013), s. 104314 ISSN 0021-9606 R&D Projects: GA ČR GAP205/11/0571; GA AV ČR IAAX00100903 Institutional support: RVO:61388955 Keywords : HARMONIC-GENERATION SPECTRA * DEPENDENT SCHRODINGER-EQUATION * MOLECULAR MULTIPHOTON PROCESSES Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.122, year: 2013

  15. 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.; Marshall, Michael S.; Dolgounitcheva, O.; Ortiz, J. V.; Bredas, Jean-Luc; Marom, Noa; Sherrill, C. David

    2016-01-01

    . 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

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

    DEFF Research Database (Denmark)

    Faber, Rasmus; Buczek, Aneta; Kupka, Teobald

    2017-01-01

    ), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn-Sham density functional theory (DFT) with the B3LYP exchange-correlation functional methods in combination with the second order vibrational perturbation theory (VPT2...

  17. Local cloning of entangled states

    International Nuclear Information System (INIS)

    Gheorghiu, Vlad; Yu Li; Cohen, Scott M.

    2010-01-01

    We investigate the conditions under which a set S of pure bipartite quantum states on a DxD system can be locally cloned deterministically by separable operations, when at least one of the states is full Schmidt rank. We allow for the possibility of cloning using a resource state that is less than maximally entangled. Our results include that: (i) all states in S must be full Schmidt rank and equally entangled under the G-concurrence measure, and (ii) the set S can be extended to a larger clonable set generated by a finite group G of order |G|=N, the number of states in the larger set. It is then shown that any local cloning apparatus is capable of cloning a number of states that divides D exactly. We provide a complete solution for two central problems in local cloning, giving necessary and sufficient conditions for (i) when a set of maximally entangled states can be locally cloned, valid for all D; and (ii) local cloning of entangled qubit states with nonvanishing entanglement. In both of these cases, we show that a maximally entangled resource is necessary and sufficient, and the states must be related to each other by local unitary 'shift' operations. These shifts are determined by the group structure, so need not be simple cyclic permutations. Assuming this shifted form and partially entangled states, then in D=3 we show that a maximally entangled resource is again necessary and sufficient, while for higher-dimensional systems, we find that the resource state must be strictly more entangled than the states in S. All of our necessary conditions for separable operations are also necessary conditions for local operations and classical communication (LOCC), since the latter is a proper subset of the former. In fact, all our results hold for LOCC, as our sufficient conditions are demonstrated for LOCC, directly.

  18. Local and non-local potentials for deuteron elastic scattering

    International Nuclear Information System (INIS)

    Ramirez, J.A.

    1976-01-01

    The nucleon--nucleus local potential (central and spin--orbit) and the deuteron--nucleus nonlocal potential (central, spin--orbit, spin--radial tensor) are calculated by the folding-model (FM). Simple analytic expressions are obtained for the nucleon--nucleus potential by the use of Gaussians to represent the nucleon--nucleus potential and the charge and mass densities of the target. The analytic expressions give qualitative descriptions of phenomenological nucleon--nucleus interactions. A systematic target--mass dependence of realistic local FM deueron potentials is also included. Local-equivalent, energy-dependent, deuteron potentials are obtained from the nonlocal FM deuteron potentials and the energy dependence of the local potential parameters are presented. The local FM deuteron potential is tested for 60 Ni(d,d) 60 Ni at E/sub α/ = 15 MeV by comparing the predictions of the FM potentials with data in which all five polarization moments were measured. A qualitative fit to the data is obtained, but it overestimates the volume integral of the central potential by 7%. Energy-dependence effects are estimated by evaluating the local-equivalent potentials at E/sub α/ = 30 MeV and comparing the predictions to the E/sub α/ = 15 MeV potentials. The energy dependence of the central potential dominates the angular dependence of all five observables while the energy dependence of the spin--orbit and tensor potentials produces only scale changes (approx. 3%) in the vector and tensor analyzing powers. The scattering formalism for a spin-1 on a spin-0 target nucleus, and a description of the coupled--channels computer code DDUNC1 which treats the spin--radial tensor potential exactly, are included

  19. 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.

  20. 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.

  1. Local Government Internal Audit Compliance

    Directory of Open Access Journals (Sweden)

    Greg Jones

    2015-09-01

    Full Text Available Local government councils (LGC rely on a number of funding sources including state and federal governments as well as their community constituents to enable them to provide a range of public services. Given the constraints on these funding sources councils need to have in place a range of strategies and policies capable of providing good governance and must appropriately discharge their financial accountabilities. To assist LGC with meeting their governance and accountability obligations they often seek guidance from their key stakeholders. For example, in the Australian State of New South Wales (NSW, the Office of Local Government has developed a set of guidelines, the Internal Audit Guidelines. In 2010 the NSW Office of Local Government issued revised guidelines emphasising that an internal audit committee is an essential component of good governance. In addition, the guidelines explained that to improve the governance and accountability of the councils, these committees should be composed of a majority of independent members. To maintain committee independence the guidelines indicated that the Mayor should not be a member of the committee. However these are only guidelines, not legislated requirements and as such compliance with the guidelines, before they were revised, has been demonstrated to be quite low (Jones & Bowrey 2013. This study, based on a review of NSW Local Government Councils’ 2012/2013 reports, including Annual Reportsrelation to internal audit committees, to determine if the guidelines are effective in improving local government council governance.

  2. Surgical Management of Localized Scleroderma.

    Science.gov (United States)

    Lee, Jae Hyun; Lim, Soo Yeon; Lee, Jang Hyun; Ahn, Hee Chang

    2017-09-01

    Localized scleroderma is characterized by a thickening of the skin from excessive collagen deposits. It is not a fatal disease, but quality of life can be adversely affected due to changes in skin appearance, joint contractures, and, rarely, serious deformities of the face and extremities. We present six cases of localized scleroderma in face from our surgical practice. We reviewed six localized scleroderma cases that were initially treated with medication and then received follow-up surgery between April 2003 and February 2015. Six patients had facial lesions. These cases presented with linear dermal sclerosis on the forehead, oval subcutaneous and dermal depression in the cheek. En coup de sabre (n=4), and oval-shaped lesion of the face (n=2) were successfully treated. Surgical methods included resection with or without Z-plasty (n=3), fat graft (n=1), dermofat graft (n=1), and adipofascial free flap (n=1). Deformities of the affected parts were surgically corrected without reoccurrence. We retrospectively reviewed six cases of localized scleroderma that were successfully treated with surgery. And we propose an algorithm for selecting the best surgical approach for individual localized scleroderma cases. Although our cases were limited in number and long-term follow-up will be necessary, we suggest that surgical management should be considered as an option for treating scleroderma patients.

  3. Local Equilibrium and Retardation Revisited.

    Science.gov (United States)

    Hansen, Scott K; Vesselinov, Velimir V

    2018-01-01

    In modeling solute transport with mobile-immobile mass transfer (MIMT), it is common to use an advection-dispersion equation (ADE) with a retardation factor, or retarded ADE. This is commonly referred to as making the local equilibrium assumption (LEA). Assuming local equilibrium, Eulerian textbook treatments derive the retarded ADE, ostensibly exactly. However, other authors have presented rigorous mathematical derivations of the dispersive effect of MIMT, applicable even in the case of arbitrarily fast mass transfer. We resolve the apparent contradiction between these seemingly exact derivations by adopting a Lagrangian point of view. We show that local equilibrium constrains the expected time immobile, whereas the retarded ADE actually embeds a stronger, nonphysical, constraint: that all particles spend the same amount of every time increment immobile. Eulerian derivations of the retarded ADE thus silently commit the gambler's fallacy, leading them to ignore dispersion due to mass transfer that is correctly modeled by other approaches. We then present a particle tracking simulation illustrating how poor an approximation the retarded ADE may be, even when mobile and immobile plumes are continually near local equilibrium. We note that classic "LEA" (actually, retarded ADE validity) criteria test for insignificance of MIMT-driven dispersion relative to hydrodynamic dispersion, rather than for local equilibrium. Published 2017. This article is a U.S. Government work and is in the public domain in the USA.

  4. Noncommuting observables and local realism

    International Nuclear Information System (INIS)

    Malley, James D.; Fine, Arthur

    2005-01-01

    A standard approach in the foundations of quantum mechanics studies local realism and hidden variables models exclusively in terms of violations of Bell-like inequalities. Thus quantum nonlocality is tied to the celebrated no-go theorems, and these comprise a long list that includes the Kochen-Specker and Bell theorems, as well as elegant refinements by Mermin, Peres, Hardy, GHZ, and many others. Typically entanglement or carefully prepared multipartite systems have been considered essential for violations of local realism and for understanding quantum nonlocality. Here we show, to the contrary, that sharp violations of local realism arise almost everywhere without entanglement. The pivotal fact driving these violations is just the noncommutativity of quantum observables. We demonstrate how violations of local realism occur for arbitrary noncommuting projectors, and for arbitrary quantum pure states. Finally, we point to elementary tests for local realism, using single particles and without reference to entanglement, thus avoiding experimental loopholes and efficiency issues that continue to bedevil the Bell inequality related tests

  5. Economic Learning Media Development Based on Local Locality

    Science.gov (United States)

    Hadi, Rizali; Supriyanto; Hasanah, Mahmudah

    2017-01-01

    This study aims to describe the learning medium of economic education at senior High School in Banjarmasin with media based on local wisdom. This research uses qualitative method as developed by Miles & Huberman, starting from data collection, data reduction data display, and then made conclusion. Data were collected in the order of Basic…

  6. Local government autonomy and development of localities in Nigeria

    African Journals Online (AJOL)

    Other challenges include inadequate finances, weak intergovernmental relations, fledging democracy and grand corruption. These must be adequately tackled for LGs to make more positive impact in the localities. Some pertinent recommendations are as follows. LGs need adequate autonomy, hard work rather than verbal ...

  7. Local government autonomy and development of localities in Nigeria

    African Journals Online (AJOL)

    The paper found that inadequate handling of virtually all the above issues has posed some challenges for LGs' developmental efforts in the localities. Inadequate autonomy has been found to be the independent variable in the challenges. Other challenges include inadequate finances, weak intergovernmental relations, ...

  8. Theory of non-hermitian localization in one dimension: Localization ...

    Indian Academy of Sciences (India)

    of the finite depinning field H . The degree of depinning is measured by the averaged .... system [2] shows a direct relationship between the localization length of the ... tight-binding model in a non-hermitian field h, where the discrete sites n, ..... shows that complex eigenvalues do not appear for field strengths less thanh2.

  9. Buying Local or Imported Goods?

    DEFF Research Database (Denmark)

    Ayob, Abu H.; Hussain, Wan Mohd Hirwani Wan

    2016-01-01

    ’ purchasing decisions. Data was collected on 296 university students in Malaysia and analyzed through probit regression analysis. The findings reveal that foreign products from advanced countries are preferred by male students because of the superior quality and brand image. On the other hand, family members......This study attempts to profile non-income consumers by examining their decisions to buy local or imported products. Hypotheses were drawn from discussions on the comparative advantages of advanced and developing countries, as well as the effects of a product’s country-of-origin on customers...... encourage students to buy local products because they are perceived as being less expensive. Also, students who receive scholarships are more likely to buy local products than self-sponsored students. This research offers insights into ex-ante purchasing behavior in developing countries particularly among...

  10. Local randomness: Examples and application

    Science.gov (United States)

    Fu, Honghao; Miller, Carl A.

    2018-03-01

    When two players achieve a superclassical score at a nonlocal game, their outputs must contain intrinsic randomness. This fact has many useful implications for quantum cryptography. Recently it has been observed [C. Miller and Y. Shi, Quantum Inf. Computat. 17, 0595 (2017)] that such scores also imply the existence of local randomness—that is, randomness known to one player but not to the other. This has potential implications for cryptographic tasks between two cooperating but mistrustful players. In the current paper we bring this notion toward practical realization, by offering near-optimal bounds on local randomness for the CHSH game, and also proving the security of a cryptographic application of local randomness (single-bit certified deletion).

  11. Local Water Conflict and Cooperation

    DEFF Research Database (Denmark)

    Hermann, Roberto Rivas; Hooper, Catherine; Munk Ravnborg, Helle

    2011-01-01

    in the five countries and discuss its implications. The present paper synthesizes possible ‘blind spots’ in the national policy, legal or administrative water governance frameworks with reference to the identified types of water-related conflictive and cooperative situations identified during the inventories.......In 2007 the Danish Institute for International Studies (DIIS) launched the research programme “Competing for Water: Understanding conflict and cooperation in local water governance”. Along with partners in five developing countries (Bolivia, Mali, Nicaragua, Vietnam and Zambia), the programme aims...... to contribute to “sustainable local water governance in support of the rural poor and otherwise disadvantaged groups in developing countries by improving the knowledge among researchers and practitioners of the nature, extent and intensity of local water conflict and cooperation and their social, economic...

  12. 'Global' norms and 'local' agency

    DEFF Research Database (Denmark)

    Björkdahl, Annika; Gusic, Ivan

    2015-01-01

    This article explores how the 'liberal democratic peace package' is received in post-conflict spaces. As such, it is part of a critical peace research agenda that raises critical questions concerning the quality of peace in many post-conflict societies. A close reading of the peace-building process...... in post-conflict Kosovo provides the backdrop for the theoretical discussion that identifies friction in norm diffusion processes and the different agencies that are generated through encounters between global norms and local practices. We unpack the interplay between the 'global' and the 'local......' in peacebuilding and, through the lens of friction, we reveal the diverse and unequal encounters that produce new power relations. By foregrounding agency, we theorise different agentive subjects in the post-conflict setting, and map local agency from various segments of society that may localise, co-opt or reject...

  13. State and local safety program

    Energy Technology Data Exchange (ETDEWEB)

    Carlyle Thompson, G D [Utah State Division of Health, Salt Lake City, UT (United States)

    1969-07-01

    This paper will give emphasis to the need for an increasing role of the states, along with the Federal agencies, in the Plowshare Program in order to assure state and local confidence with respect to the safety of their residents as the Federal government seeks new methods to benefit society. First will be stressed the age-old principle of control at the source. Other factors to be discussed are monitoring; standards and their use; control action; public relations; predictions and the need to have certain advance knowledge of tests - even if security clearance is necessary for appropriate state representatives; the state and local government responsibility to their citizens; the isolation of national decision making from state and local concern and responsibility; cost assessments and their responsibility; and research as it relates to the ecological system as well a the direct short- or long-term effects of radioactivity on man. (author)

  14. Steady State Shift Damage Localization

    DEFF Research Database (Denmark)

    Sekjær, Claus; Bull, Thomas; Markvart, Morten Kusk

    2017-01-01

    The steady state shift damage localization (S3DL) method localizes structural deterioration, manifested as either a mass or stiffness perturbation, by interrogating the damage-induced change in the steady state vibration response with damage patterns cast from a theoretical model. Damage is, thus...... the required accuracy when examining complex structures, an extensive amount of degrees of freedom (DOF) must often be utilized. Since the interrogation matrix for each damage pattern depends on the size of the system matrices constituting the FE-model, the computational time quickly becomes of first......-order importance. The present paper investigates two sub-structuring approaches, in which the idea is to employ Craig-Bampton super-elements to reduce the amount of interrogation distributions while still providing an acceptable localization resolution. The first approach operates on a strict super-element level...

  15. Managing CSR Globally and Locally

    DEFF Research Database (Denmark)

    L. Brown, Dana; Knudsen, Jette Steen

    Corporate Responsibility (CR) is today an essential component of corporate global strategy. CR can bolster the institutional context for market expansion (Porter and Kramer 2006); fill institutional voids (Tarun, et.al. 2005); or facilitate market entry as a component of non-market strategy (Baron...... 2006). Yet, in fulfilling these functions, CR may need to be highly sensitive to local contexts. How can transnational firms organize CR so as to maximize efficiencies from globalization and to minimize the fragmentation of corporate organizational cultures? Bartlett and Ghoshal (1989) provide...... a framework for analyzing the way that corporations coordinate global and local functions. We build on this framework in a case study of Novo Nordisk and its approach to determining global and local CR policies and procedures with regard to its China and United States subsidiaries. Our findings suggest...

  16. ENVIRONMENTAL BENCHMARKING FOR LOCAL AUTHORITIES

    Directory of Open Access Journals (Sweden)

    Marinela GHEREŞ

    2010-01-01

    Full Text Available This paper is an attempt to clarify and present the many definitions ofbenchmarking. It also attempts to explain the basic steps of benchmarking, toshow how this tool can be applied by local authorities as well as to discuss itspotential benefits and limitations. It is our strong belief that if cities useindicators and progressively introduce targets to improve management andrelated urban life quality, and to measure progress towards more sustainabledevelopment, we will also create a new type of competition among cities andfoster innovation. This is seen to be important because local authorities’actions play a vital role in responding to the challenges of enhancing thestate of the environment not only in policy-making, but also in the provision ofservices and in the planning process. Local communities therefore need tobe aware of their own sustainability performance levels and should be able toengage in exchange of best practices to respond effectively to the ecoeconomicalchallenges of the century.

  17. State and local safety program

    International Nuclear Information System (INIS)

    Carlyle Thompson, G.D.

    1969-01-01

    This paper will give emphasis to the need for an increasing role of the states, along with the Federal agencies, in the Plowshare Program in order to assure state and local confidence with respect to the safety of their residents as the Federal government seeks new methods to benefit society. First will be stressed the age-old principle of control at the source. Other factors to be discussed are monitoring; standards and their use; control action; public relations; predictions and the need to have certain advance knowledge of tests - even if security clearance is necessary for appropriate state representatives; the state and local government responsibility to their citizens; the isolation of national decision making from state and local concern and responsibility; cost assessments and their responsibility; and research as it relates to the ecological system as well a the direct short- or long-term effects of radioactivity on man. (author)

  18. Anderson localization and ballooning eigenfunctions

    International Nuclear Information System (INIS)

    Dewar, R.L.; Cuthbert, P.

    1999-01-01

    In solving the ballooning eigenvalue for a low-aspect-ratio stellarator equilibrium it is found that the quasiperiodic behaviour of the equilibrium quantities along a typical magnetic field line can lead to localization of the ballooning eigenfunction (Anderson localization) even in the limit of zero shear. This localization leads to strong field-line dependence of the ballooning eigenvalue, with different branches attaining their maximum growth rates on different field lines. A method is presented of estimating the field-line dependence of various eigenvalue branches by using toroidal and poloidal symmetry operations on the shear-free ballooning equation to generate an approximate set of eigenfunctions. These zero-shear predictions are compared with accurate numerical solutions for the H-1 Heliac and are shown to give a qualitatively correct picture, but finite shear corrections will be needed to give quantitative predictions

  19. A platform for local entrepreneurship

    DEFF Research Database (Denmark)

    Freire-Gibb, L. Carlos; Lorentzen, Anne

    2011-01-01

    This article discusses the birth and evolution of a festival that has targeted the entrepreneurial dynamics in the provincial city of Frederikshavn (North Denmark). The festival was initiated in 2004 to confront a local economic crisis and has enjoyed support from a broad range of stakeholders. I......-in. Empirically, the article is based on interviews with a wide range of actors across the organizing network. The article offers some preliminary lessons about what such an event can contribute to local entrepreneurship.......This article discusses the birth and evolution of a festival that has targeted the entrepreneurial dynamics in the provincial city of Frederikshavn (North Denmark). The festival was initiated in 2004 to confront a local economic crisis and has enjoyed support from a broad range of stakeholders...

  20. On A Quasi-local Mass

    OpenAIRE

    Zhang, Xiao

    2009-01-01

    We modify previous quasi-local mass definition. The new definition provides expressions of the quasi-local energy, the quasi-local linear momentum and the quasi-local mass. And they are equal to the ADM expressions at spatial infinity. Moreover, the new quasi-local energy has the positivity property.

  1. Foreign English Language Teachers' Local Pedagogy

    Science.gov (United States)

    Eusafzai, Hamid Ali Khan

    2015-01-01

    ELT methods have been criticized for being limited and inadequate. Postmethod pedagogy has been offered as an alternate to these methods. The postmethod pedagogy emphasises localization of pedagogy and celebrates local culture, teachers and knowledge. Localizing pedagogy is easy for local teachers as knowledge and understanding of the local comes…

  2. A locally adaptive normal distribution

    DEFF Research Database (Denmark)

    Arvanitidis, Georgios; Hansen, Lars Kai; Hauberg, Søren

    2016-01-01

    entropy distribution under the given metric. The underlying metric is, however, non-parametric. We develop a maximum likelihood algorithm to infer the distribution parameters that relies on a combination of gradient descent and Monte Carlo integration. We further extend the LAND to mixture models......The multivariate normal density is a monotonic function of the distance to the mean, and its ellipsoidal shape is due to the underlying Euclidean metric. We suggest to replace this metric with a locally adaptive, smoothly changing (Riemannian) metric that favors regions of high local density...

  3. 50 Years of Anderson Localization

    CERN Document Server

    Abrahams, Elihu

    2010-01-01

    In his groundbreaking paper Absence of diffusion in certain random lattices (1958), Philip W. Anderson originated, described and developed the physical principles underlying the phenomenon of the localization of quantum objects due to disorder. Anderson's 1977 Nobel Prize citation featured that paper, which was fundamental for many subsequent developments in condensed matter theory and technical applications. After more than a half century, the subject continues to be of fundamental importance. In particular, in the last 25 years, the phenomenon of localization has proved to be crucial for the

  4. Local fields in ionic crystals

    International Nuclear Information System (INIS)

    Claro, F.

    1981-08-01

    Local fields arising from the electronic distortion in perfect ionic crystals are described in terms of multipolar excitations. Field factors for the alkali halides and chalcogenide ions are found to differ significantly from the Lorentz value of 4π/3, the correction size following an exponential dependence on the difference in ionic radii. Local fields are only slightly modified by these corrections however, and together with the Clausius-Mossotti relation may be regarded as accurate to within 2% if the Lorentz value is adopted. (author)

  5. Local distribution and franchising rights

    International Nuclear Information System (INIS)

    Penick, V.; Grant, R.; McKelvey, S.; Cramm, K.

    1998-01-01

    A summary of local distribution and franchising rights in Nova Scotia and New Brunswick is presented. The Gas Distribution Act calls for two distinct sets of regulations : broad regulations to be made by the provinces, and more technical procedural regulations to be made by the Utility and Review Board. The focus of this paper is on how municipalities will be affected by the regulations and how franchising within a local area will work. The overall objective is to ensure free competition in gas sales

  6. The localized quantum vacuum field

    International Nuclear Information System (INIS)

    Dragoman, D

    2008-01-01

    A model for the localized quantum vacuum is proposed in which the zero-point energy (ZPE) of the quantum electromagnetic field originates in energy- and momentum-conserving transitions of material systems from their ground state to an unstable state with negative energy. These transitions are accompanied by emissions and re-absorptions of real photons, which generate a localized quantum vacuum in the neighborhood of material systems. The model could help resolve the cosmological paradox associated with the ZPE of electromagnetic fields, while reclaiming quantum effects associated with quantum vacuum such as the Casimir effect and the Lamb shift. It also offers a new insight into the Zitterbewegung of material particles

  7. The localized quantum vacuum field

    Energy Technology Data Exchange (ETDEWEB)

    Dragoman, D [Physics Department, University of Bucharest, PO Box MG-11, 077125 Bucharest (Romania)], E-mail: danieladragoman@yahoo.com

    2008-03-15

    A model for the localized quantum vacuum is proposed in which the zero-point energy (ZPE) of the quantum electromagnetic field originates in energy- and momentum-conserving transitions of material systems from their ground state to an unstable state with negative energy. These transitions are accompanied by emissions and re-absorptions of real photons, which generate a localized quantum vacuum in the neighborhood of material systems. The model could help resolve the cosmological paradox associated with the ZPE of electromagnetic fields, while reclaiming quantum effects associated with quantum vacuum such as the Casimir effect and the Lamb shift. It also offers a new insight into the Zitterbewegung of material particles.

  8. Spatial localization of speech segments

    DEFF Research Database (Denmark)

    Karlsen, Brian Lykkegaard

    1999-01-01

    loudspeakers were suspended so that they surrounded the subjects in the horizontal plane. The subjects were required to push a button on a pad indicating where they had localized the target to in the horizontal plane. The response pad had twelve buttons arranged uniformly in a circle and two further buttons so...... that the subjects could indicate if they had not heard the target or if they had heard it, but could not localize it. The model consists of three overall parts. One part assigns directional estimates to time-frequency components on the basis of interaural time difference and front/back templates. Another part does...

  9. Internationalization and Localization in Python

    CERN Multimedia

    CERN. Geneva

    2016-01-01

    Internationalization and Localization are increasingly important in an interconnected world. Regardless of that, developers tend to treat them as secondary issues, very often choosing to address them properly when it's already too late. The fact that most programming language standard libraries choose to ignore the matter doesn't help either. In this talk we will present some useful Python libraries and tools that can help you internationalize and localize your code with minimal effort. We will also describe some common pitfalls and problems.

  10. Local distribution and franchising rights

    Energy Technology Data Exchange (ETDEWEB)

    Penick, V. [McInnes, Cooper and Robertson, Halifax, NS (Canada); Grant, R.; McKelvey, S. [Stirling Scales, NB (Canada); Cramm, K. [Maritimes NRG, Halifax, NS (Canada)

    1998-12-31

    A summary of local distribution and franchising rights in Nova Scotia and New Brunswick is presented. The Gas Distribution Act calls for two distinct sets of regulations : broad regulations to be made by the provinces, and more technical procedural regulations to be made by the Utility and Review Board. The focus of this paper is on how municipalities will be affected by the regulations and how franchising within a local area will work. The overall objective is to ensure free competition in gas sales.

  11. Challenges of local water governance

    DEFF Research Database (Denmark)

    Munk Ravnborg, Helle; Bustamante, Rocio; Cissé, Abdoulaye

    2012-01-01

    This article presents the results of comprehensive inventories made of water-related conflict and cooperation occurring in five districts in Africa, Asia and Latin America between 1997 and 2007. Following a description of the conceptual and methodological framework developed for undertaking...... these inventories, the article documents the extent, nature and intensity of water-related conflict and cooperation in the five districts. The article concludes by identifying three challenges relating to the magnitude, complexity and invisibility of local-level conflict and cooperation about water, which efforts...... to improve local water governance would have to address....

  12. Localized lesions in secondary syphillis

    International Nuclear Information System (INIS)

    Rasid, N.; Syphilis, S.

    2008-01-01

    The clinical manifestations of secondary syphilis are variable and can mimic many skin diseases, mostly being generalized and symmetrical in distribution. Localized lesions of secondary syphilis are rarely seen in dermatology clinics. We report an unusual presentation wherein a patient had localized lesions over face and soles only. There is a need for increased awareness on the part of physicians to recognize new patterns of syphilitic infection, together with a willingness to consider the diagnosis of syphilis in patients with unusual clinical features. (author)

  13. Cooperative Localization for Mobile Networks

    DEFF Research Database (Denmark)

    Cakmak, Burak; Urup, Daniel Nygaard; Meyer, Florian

    2016-01-01

    We propose a hybrid message passing method for distributed cooperative localization and tracking of mobile agents. Belief propagation and mean field message passing are employed for, respectively, the motion-related and measurementrelated part of the factor graph. Using a Gaussian belief approxim......We propose a hybrid message passing method for distributed cooperative localization and tracking of mobile agents. Belief propagation and mean field message passing are employed for, respectively, the motion-related and measurementrelated part of the factor graph. Using a Gaussian belief...

  14. Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer.

    Science.gov (United States)

    Azar, R Julian; Horn, Paul Richard; Sundstrom, Eric Jon; Head-Gordon, Martin

    2013-02-28

    The problem of describing the energy-lowering associated with polarization of interacting molecules is considered in the overlapping regime for self-consistent field wavefunctions. The existing approach of solving for absolutely localized molecular orbital (ALMO) coefficients that are block-diagonal in the fragments is shown based on formal grounds and practical calculations to often overestimate the strength of polarization effects. A new approach using a minimal basis of polarized orthogonal local MOs (polMOs) is developed as an alternative. The polMO basis is minimal in the sense that one polarization function is provided for each unpolarized orbital that is occupied; such an approach is exact in second-order perturbation theory. Based on formal grounds and practical calculations, the polMO approach is shown to underestimate the strength of polarization effects. In contrast to the ALMO method, however, the polMO approach yields results that are very stable to improvements in the underlying AO basis expansion. Combining the ALMO and polMO approaches allows an estimate of the range of energy-lowering due to polarization. Extensive numerical calculations on the water dimer using a large range of basis sets with Hartree-Fock theory and a variety of different density functionals illustrate the key considerations. Results are also presented for the polarization-dominated Na(+)CH4 complex. Implications for energy decomposition analysis of intermolecular interactions are discussed.

  15. Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method

    Science.gov (United States)

    Kurihara, Youji; Aoki, Yuriko; Imamura, Akira

    1997-09-01

    In the present article, the excitation energies of the all-trans and the 11,12s-dicis retinals were calculated by using the elongation method. The geometries of these molecules were optimized with the 4-31G basis set by using the GAUSSIAN 92 program. The wave functions for the calculation of the excitation energies were obtained with CNDO/S approximation by the elongation method, which enables us to analyze electronic structures of aperiodic polymers in terms of the exciton-type local excitation and the charge transfer-type excitation. The excitation energies were calculated by using the single excitation configuration interaction (SECI) on the basis of localized molecular orbitals (LMOs). The LMOs were obtained in the process of the elongation method. The configuration interaction (CI) matrices were diagonalized by Davidson's method. The calculated results were in good agreement with the experimental data for absorption spectra. In order to consider the isomerization path from 11,12s-dicis to all-trans retinals, the barriers to the rotations about C11-C12 double and C12-C13 single bonds were evaluated.

  16. Local models of astrophysical discs

    Science.gov (United States)

    Latter, Henrik N.; Papaloizou, John

    2017-12-01

    Local models of gaseous accretion discs have been successfully employed for decades to describe an assortment of small-scale phenomena, from instabilities and turbulence, to dust dynamics and planet formation. For the most part, they have been derived in a physically motivated but essentially ad hoc fashion, with some of the mathematical assumptions never made explicit nor checked for consistency. This approach is susceptible to error, and it is easy to derive local models that support spurious instabilities or fail to conserve key quantities. In this paper we present rigorous derivations, based on an asympototic ordering, and formulate a hierarchy of local models (incompressible, Boussinesq and compressible), making clear which is best suited for a particular flow or phenomenon, while spelling out explicitly the assumptions and approximations of each. We also discuss the merits of the anelastic approximation, emphasizing that anelastic systems struggle to conserve energy unless strong restrictions are imposed on the flow. The problems encountered by the anelastic approximation are exacerbated by the disc's differential rotation, but also attend non-rotating systems such as stellar interiors. We conclude with a defence of local models and their continued utility in astrophysical research.

  17. Weak localization of seismic waves

    International Nuclear Information System (INIS)

    Larose, E.; Margerin, L.; Tiggelen, B.A. van; Campillo, M.

    2004-01-01

    We report the observation of weak localization of seismic waves in a natural environment. It emerges as a doubling of the seismic energy around the source within a spot of the width of a wavelength, which is several tens of meters in our case. The characteristic time for its onset is the scattering mean-free time that quantifies the internal heterogeneity

  18. Complete local search with memory

    NARCIS (Netherlands)

    Ghosh, D.; Sierksma, G.

    2000-01-01

    Neighborhood search heuristics like local search and its variants are some of the most popular approaches to solve discrete optimization problems of moderate to large size. Apart from tabu search, most of these heuristics are memoryless. In this paper we introduce a new neighborhood search heuristic

  19. Local Anesthetic-Induced Neurotoxicity

    NARCIS (Netherlands)

    Verlinde, Mark; Hollmann, Markus W.; Stevens, Markus F.; Hermanns, Henning; Werdehausen, Robert; Lirk, Philipp

    2016-01-01

    This review summarizes current knowledge concerning incidence, risk factors, and mechanisms of perioperative nerve injury, with focus on local anesthetic-induced neurotoxicity. Perioperative nerve injury is a complex phenomenon and can be caused by a number of clinical factors. Anesthetic risk

  20. Business Models for Local Foods

    DEFF Research Database (Denmark)

    Esbjerg, Lars; Pedersen, Maja; Pederson, Robert

    2014-01-01

    sales of food products (and vice versa) and therefore have to develop alternative marketing channels. The purpose of this paper is to investigate the practices of different small and medium-sized Danish producers of locally grown and/or processed foods in relation to developing marketing channels...

  1. Mesotherapy for local fat reduction.

    Science.gov (United States)

    Jayasinghe, S; Guillot, T; Bissoon, L; Greenway, F

    2013-10-01

    Mesotherapy, which is the injection of substances locally into mesodermally derived subcutaneous tissue, developed from empirical observations of a French physician in the 1950s. Although popular in Europe for many medical purposes, it is used for local cosmetic fat reduction in the United States. This paper reviews manuscripts indexed in PubMed/MEDLINE under 'mesotherapy', which pertains to local fat reduction. The history of lipolytic mesotherapy, the physiology of body fat distribution, the mechanism of action of different lipolytic stimulators and their increased efficacy in combination are reviewed. Mesotherapy falls into two categories. Lipolytic mesotherapy using lipolytic stimulators requires more frequent treatments as the fat cells are not destroyed and can refill over time. Ablative mesotherapy destroys fat cells with a detergent, causes inflammation and scarring from the fat necrosis, but requires fewer treatments. The historic and empiric mixing of sodium channel blocking local anaesthetics in mesotherapy solutions inhibits the intended lipolysis. Major mesotherapy safety concerns include injection site infections from poor sterile technique. Cosmetic mesotherapy directs the area from which fat is lost to improve self-image. Studies were of relatively small number, many with limited sample sizes. Future research should be directed towards achieving a Food and Drug Administration indication rather than continuing expansion of off-label use. © 2013 The Authors. obesity reviews © 2013 International Association for the Study of Obesity.

  2. The Brainomics/Localizer database.

    Science.gov (United States)

    Papadopoulos Orfanos, Dimitri; Michel, Vincent; Schwartz, Yannick; Pinel, Philippe; Moreno, Antonio; Le Bihan, Denis; Frouin, Vincent

    2017-01-01

    The Brainomics/Localizer database exposes part of the data collected by the in-house Localizer project, which planned to acquire four types of data from volunteer research subjects: anatomical MRI scans, functional MRI data, behavioral and demographic data, and DNA sampling. Over the years, this local project has been collecting such data from hundreds of subjects. We had selected 94 of these subjects for their complete datasets, including all four types of data, as the basis for a prior publication; the Brainomics/Localizer database publishes the data associated with these 94 subjects. Since regulatory rules prevent us from making genetic data available for download, the database serves only anatomical MRI scans, functional MRI data, behavioral and demographic data. To publish this set of heterogeneous data, we use dedicated software based on the open-source CubicWeb semantic web framework. Through genericity in the data model and flexibility in the display of data (web pages, CSV, JSON, XML), CubicWeb helps us expose these complex datasets in original and efficient ways. Copyright © 2015 Elsevier Inc. All rights reserved.

  3. Project LOCAL - Bridging The Gap

    Science.gov (United States)

    Haven, Robert N.

    1975-01-01

    Project LOCAL, a not-for-profit regional consortium, offers a broad spectrum of in-service training courses tailored to meet the needs of educators in various disciplines and levels of experience. The purpose of these offerings is to bridge the communication gap between innovative centers in computer-oriented education and staff members in Boston…

  4. Quantum Strategies and Local Operations

    Science.gov (United States)

    Gutoski, Gus

    2010-02-01

    This thesis is divided into two parts. In Part I we introduce a new formalism for quantum strategies, which specify the actions of one party in any multi-party interaction involving the exchange of multiple quantum messages among the parties. This formalism associates with each strategy a single positive semidefinite operator acting only upon the tensor product of the input and output message spaces for the strategy. We establish three fundamental properties of this new representation for quantum strategies and we list several applications, including a quantum version of von Neumann's celebrated 1928 Min-Max Theorem for zero-sum games and an efficient algorithm for computing the value of such a game. In Part II we establish several properties of a class of quantum operations that can be implemented locally with shared quantum entanglement or classical randomness. In particular, we establish the existence of a ball of local operations with shared randomness lying within the space spanned by the no-signaling operations and centred at the completely noisy channel. The existence of this ball is employed to prove that the weak membership problem for local operations with shared entanglement is strongly NP-hard. We also provide characterizations of local operations in terms of linear functionals that are positive and "completely" positive on a certain cone of Hermitian operators, under a natural notion of complete positivity appropriate to that cone. We end the thesis with a discussion of the properties of no-signaling quantum operations.

  5. Local Assessment Moderation in SEPUP.

    Science.gov (United States)

    Roberts, Lily; And Others

    Assessment moderation is a procedure in which scorers or raters meet to achieve a consensus on scores assigned to student work. In the Science Education for Public Understanding Program (SEPUP), local teams of teachers met regularly at six sites nationwide to score student work, review methods of assigning scores, discuss and resolve discrepancies…

  6. Re-thinking local causality

    NARCIS (Netherlands)

    Friederich, Simon

    There is widespread belief in a tension between quantum theory and special relativity, motivated by the idea that quantum theory violates J. S. Bell's criterion of local causality, which is meant to implement the causal structure of relativistic space-time. This paper argues that if one takes the

  7. Local Decisions and Global Networks

    Science.gov (United States)

    King, David C.; Long, Cathryn J.

    1976-01-01

    Impact of economic and urban planning on the natural environment can be studied through local situations: California conservation students realized the detrimental effects of a seemingly beneficial dam project. Students were inspired to initiate community-state action to correct damage to wildlife, sanitation, and farming. (AV)

  8. Are Local Registers the Solution?

    NARCIS (Netherlands)

    Baldwin, R.; English, C.; Lemmen, C.H.J.; Rose, I.; Smith, A.; Solovov, A.; Sullivan, T.

    2018-01-01

    This paper explores the possibility of using local registers to manage and update land rights. Secure land rights are largely taken for granted in the developed world. Yet for many people in developing nations, clear and enforceable land rights are not a reality. In the developed world, land rights

  9. Preoperative nonpalpable breast lesions localization

    Energy Technology Data Exchange (ETDEWEB)

    Gardellin, G; Natale, F; Perin, B

    1986-01-01

    The effectiveness of real time sonography and mammography are examined in localizing with a hookwire (introduced via a straight needle) the nonpalpable breast lesions. The method, used for surgery or biopsy, was successful in a series of 13 patients with nonpalpable breast lesions, 4 affectd by carcinoma. 18 refs.

  10. [Localized scleroderma (morphea) in childhood].

    Science.gov (United States)

    Weibel, L

    2012-02-01

    Localized scleroderma or morphea is a sclerosing connective tissue disease of the skin, which may affect underlying tissues such as subcutis, muscle and bone. Many patients show extracutaneous symptoms and antinuclear antibodies, however, secondary transformation into systemic sclerosis does not occur. Localized scleroderma usually begins in childhood with a wide variation in its clinical spectrum. The linear variant is the most common subtype in children, associated with a progressive course and increased risk of complications. The disease may progress over years and result in severe functional and cosmetic disability. The etiology of localized scleroderma remains unknown. A genetic background is suspected, while triggers such as trauma, vaccinations and infections may lead to secondary immunologic phenomena. Localized scleroderma often remains unrecognized for a long time, resulting in substantial delay in treatment. The combination of systemic corticosteroids and methotrexate has been established as first-line therapy for progressive (usually linear) disease, whereas phototherapy (UVA-1 or UVB-narrow band) is suitable for adolescents with superficial circumscribed subtypes.

  11. Electron localization in water clusters

    International Nuclear Information System (INIS)

    Landman, U.; Barnett, R.N.; Cleveland, C.L.; Jortner, J.

    1987-01-01

    Electron attachment to water clusters was explored by the quantum path integral molecular dynamics method, demonstrating that the energetically favored localization mode involves a surface state of the excess electron, rather than the precursor of the hydrated electron. The cluster size dependence, the energetics and the charge distribution of these novel electron-cluster surface states are explored. 20 refs., 2 figs., 1 tab

  12. Radiation risk education program - local

    International Nuclear Information System (INIS)

    Bushong, S.C.; Archer, B.R.

    1980-01-01

    This article points out the lack of knowledge by the general public and medical profession concerning the true risks of radiation exposure. The author describes an educational program which can be implemented at the local level to overcome this deficiency. The public must understand the enormous extent of benefit derived from radiation applications in our society

  13. Design approach to local blockages

    International Nuclear Information System (INIS)

    Roychowdhury, D.G.; Govindarajan, S.; Chetal, S.C.; Bhoje, S.B.

    2000-01-01

    In LMFBR, whole core meltdown accident falls in residual risk category. Propagation of a local fault to whole core, however, needs attention. Subassembly accidents are divided into two categories, Design Basis and Beyond Design Basis accidents. Design Basis is further classified into four categories. All events affecting fuel pin performance are identified and categorised, Total Instantaneous Blockage has been identified as the envelope of all local faults and categorised as BDB event and the safety objective is to demonstrate that no damage will propagate beyond six neighbouring SA. A core catcher has been provided for retention of core debris and cooling it by natural convection. Local blockages may be active and passive. Active blockages can be detected by DND signal. For passive blockages, detection is difficult. Hence, development of a finite volume computer code based on the porous body formulation has been undertaken to define the maximum allowable defect. Experimental programmes have been undertaken to understand blockage mechanism, define maximum credible defect and the thermalhydraulic behaviour of SA with local blockages. Also an experimental programme with a totally blocked SA with a bundle of heated pins has been undertaken to understand the behaviour of the SA. (author)

  14. LOCALIZATION OF PEPTIDASES IN LACTOCOCCI

    NARCIS (Netherlands)

    TAN, PST; CHAPOTCHARTIER, MP; POS, KM; ROUSSEAU, M; BOQUIEN, CY; GRIPON, JC; KONINGS, WN

    The localization of two aminopeptidases, an X-prolyl-dipeptidyl aminopeptidase, an endopeptidase, and a tripeptidase in Lactococcus lactis was studied. Polyclonal antibodies raised against each purified peptidase are specific and do not cross-react with other peptidases. Experiments were performed

  15. Universities: Engaging with Local Communities

    Science.gov (United States)

    Universities UK, 2010

    2010-01-01

    This leaflet illustrates the many ways in which universities impact on the local area. Universities are a major contributor to the economy in their own right, both as employers and purchasers of goods. Their social and cultural influence is also felt through their provision of: (1) art galleries, museums and exhibitions; (2) cinemas and theatres;…

  16. Energy localization and molecular dissociation

    International Nuclear Information System (INIS)

    Takeno, S.; Tsironis, G.P.

    2005-01-01

    We study analytically as well as numerically the role that large-amplitude vibrations play during the process of molecular dissociation. Our model consists of a linear three-atom molecule composed of identical atoms interacting with their nearest neighbors by Morse potentials. We find a close relation between energy localization and bond breaking and evaluate numerically the corresponding reaction paths

  17. New developments for localized adsorption

    International Nuclear Information System (INIS)

    Boudh-hir, M.E.

    1989-02-01

    Using the diagrammatic expansion, new developments for localized adsorption are found. It is proved that the correlations in the system, in the absence of the attractive site potential, and the periodicity of the sites play a fundamental role in the adsorption phenomena. 14 refs, 2 figs, 2 tabs

  18. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    International Nuclear Information System (INIS)

    Halverson, Thomas; Poirier, Bill

    2012-01-01

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a “weylet” basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality—the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  19. Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

    Energy Technology Data Exchange (ETDEWEB)

    Halverson, Thomas; Poirier, Bill [Department of Chemistry and Biochemistry and Department of Physics, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061 (United States)

    2012-12-14

    In a series of earlier articles [B. Poirier, J. Theor. Comput. Chem. 2, 65 (2003); B. Poirier and A. Salam, J. Chem. Phys. 121, 1690 (2004); and ibid. 121, 1704 (2004)], a new method was introduced for performing exact quantum dynamics calculations. The method uses a 'weylet' basis set (orthogonalized Weyl-Heisenberg wavelets) combined with phase space truncation, to defeat the exponential scaling of CPU effort with system dimensionality-the first method ever able to achieve this long-standing goal. Here, we develop another such method, which uses a much more convenient basis of momentum-symmetrized Gaussians. Despite being non-orthogonal, symmetrized Gaussians are collectively local, allowing for effective phase space truncation. A dimension-independent code for computing energy eigenstates of both coupled and uncoupled systems has been created, exploiting massively parallel algorithms. Results are presented for model isotropic uncoupled harmonic oscillators and coupled anharmonic oscillators up to 27 dimensions. These are compared with the previous weylet calculations (uncoupled harmonic oscillators up to 15 dimensions), and found to be essentially just as efficient. Coupled system results are also compared to corresponding exact results obtained using a harmonic oscillator basis, and also to approximate results obtained using first-order perturbation theory up to the maximum dimensionality for which the latter may be feasibly obtained (four dimensions).

  20. SOCIAL ANALYSES OF LOCAL GOVERNMENT POTENTIAL OF LOCAL COMMUNITIES

    Directory of Open Access Journals (Sweden)

    Александр Анатольевич Ткачев

    2014-01-01

    Full Text Available The article looks over the system of territorial public self-government as one of the most effective figures of existing local communities in the Russian municipalities. Problems of territorial self-government are analyzed from theoretical point of view and on this basis there are four groups of problems distinguished. The authors primarily focus their attention on the social group problems. Verification conducted sociological problems of the social unit, which currently prevent the formation of an effective system of territorial self-government at the municipal level. A sociologic analysis selector management social issue allows us to make conclusion about the current lack of efficient data support system for local public selector. Diagnostics confirmed existence of barriers of a social field of the organization of territorial public self-government.DOI: http://dx.doi.org/10.12731/2218-7405-2013-9-66

  1. Sacroplasty for Local or Massive Localization of Multiple Myeloma

    International Nuclear Information System (INIS)

    Basile, Antonio; Tsetis, Dimitrios; Cavalli, Maide; Fiumara, Paolo; Raimondo, Francesco Di; Coppolino, Francesco; Coppolino, Carmelo; Mundo, Elena; Desiderio, Carla; Granata, Antonio; Patti, Maria Teresa

    2010-01-01

    The purpose of this study was to assess the efficacy of cementoplasty in the treatment of sacral multiple myelomas. We retrospectively reviewed the records of eight patients (four women and four men; age range 47-68 years; mean age 57.8) who underwent cementoplasty for painful osteolytic localization of multiple myeloma between April 2007 and May 2009. The patients had difficulty walking because of increasing pain. Six patients had persistent pain despite other cementoplasties for vertebral and femoral localization, whereas two patients referred at the time of diagnosis had only sacral lesions. The clinical indication for treatment was (1) a pain intensity score ≥5 on visual analogue scale (VAS) and (2) pain totally or partially refractory to analgesic treatment in patients with a life expectancy >3 months. Technical planning was based on computed tomography and/or magnetic resonance imaging. Six patients had previously undergone radiotherapy or chemotherapy and were receiving varying doses of analgesics, whereas sacroplasty represented the first treatment for two patients. Five patients had monolateral local involvement, and the other patients had massive involvement of the sacrum; Technical success was achieved in all cases. We had only one small and asymptomatic foraminal leak. All patients experienced improvement in symptoms after the procedure, as demonstrated by improved VAS scores and performance status (PS) and decreased analgesic dose constant during follow-up. In our experience, percutaneous stabilization can be used effectively and safely in patients with focal or extensive involvement of the sacrum by multiple myeloma.

  2. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    Science.gov (United States)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  3. Subcellular localization of pituitary enzymes

    Science.gov (United States)

    Smith, R. E.

    1970-01-01

    A cytochemical procedure is reported for identifying subcellular sites of enzymes hydrolyzing beta-naphthylamine substrates, and to study the sites of reaction product localization in cells of various tissues. Investigations using the substrate Leu 4-methoxy-8-naphthylamine, a capture with hexonium pararosaniline, and the final chelation of osmium have identified the hydrolyzing enzyme of rat liver cells; this enzyme localized on cell membranes with intense deposition in the areas of the parcanaliculi. The study of cells in the anterior pituitary of the rat showed the deposition of reaction product on cell membrane; and on the membranes of secretion granules contained within the cell. The deposition of reaction product on the cell membrane however showed no increase or decrease with changes in the physiological state of the gland and release of secretion granules from specific cells.

  4. Local rectification of heat flux

    Science.gov (United States)

    Pons, M.; Cui, Y. Y.; Ruschhaupt, A.; Simón, M. A.; Muga, J. G.

    2017-09-01

    We present a chain-of-atoms model where heat is rectified, with different fluxes from the hot to the cold baths located at the chain boundaries when the temperature bias is reversed. The chain is homogeneous except for boundary effects and a local modification of the interactions at one site, the “impurity”. The rectification mechanism is due here to the localized impurity, the only asymmetrical element of the structure, apart from the externally imposed temperature bias, and does not rely on putting in contact different materials or other known mechanisms such as grading or long-range interactions. The effect survives if all interaction forces are linear except the ones for the impurity.

  5. Local wisdom and health promotion

    DEFF Research Database (Denmark)

    Demaio, Alessandro Rhyll

    2011-01-01

    The respectful, appropriate use of local wisdom (LW) in health promotion increases penetration and longevity of positive behavior change. Collaborations based on mutual respect, flexibility and trust between health program organizers, traditional and local practitioners, and the communities being...... served are the goal for public health physicians in our modern, globalized world. This meta-analysis reviewed literature from the past 18 years drawn from a wide range of sources. This investigations proposes a grassroots, material shift toward regarding health promotion interventions as partnerships...... when planning, executing, and evaluating health promotion projects. This holistic approach would be based on the premise that LW is equal to expert opinion. This article endorses the integration of LW at every stage of the health promotion process concluding that it is through empowerment...

  6. Quantum Locality in Game Strategy.

    Science.gov (United States)

    Melo-Luna, Carlos A; Susa, Cristian E; Ducuara, Andrés F; Barreiro, Astrid; Reina, John H

    2017-03-22

    Game theory is a well established branch of mathematics whose formalism has a vast range of applications from the social sciences, biology, to economics. Motivated by quantum information science, there has been a leap in the formulation of novel game strategies that lead to new (quantum Nash) equilibrium points whereby players in some classical games are always outperformed if sharing and processing joint information ruled by the laws of quantum physics is allowed. We show that, for a bipartite non zero-sum game, input local quantum correlations, and separable states in particular, suffice to achieve an advantage over any strategy that uses classical resources, thus dispensing with quantum nonlocality, entanglement, or even discord between the players' input states. This highlights the remarkable key role played by pure quantum coherence at powering some protocols. Finally, we propose an experiment that uses separable states and basic photon interferometry to demonstrate the locally-correlated quantum advantage.

  7. Quantum Locality in Game Strategy

    Science.gov (United States)

    Melo-Luna, Carlos A.; Susa, Cristian E.; Ducuara, Andrés F.; Barreiro, Astrid; Reina, John H.

    2017-03-01

    Game theory is a well established branch of mathematics whose formalism has a vast range of applications from the social sciences, biology, to economics. Motivated by quantum information science, there has been a leap in the formulation of novel game strategies that lead to new (quantum Nash) equilibrium points whereby players in some classical games are always outperformed if sharing and processing joint information ruled by the laws of quantum physics is allowed. We show that, for a bipartite non zero-sum game, input local quantum correlations, and separable states in particular, suffice to achieve an advantage over any strategy that uses classical resources, thus dispensing with quantum nonlocality, entanglement, or even discord between the players’ input states. This highlights the remarkable key role played by pure quantum coherence at powering some protocols. Finally, we propose an experiment that uses separable states and basic photon interferometry to demonstrate the locally-correlated quantum advantage.

  8. We Develop Welfare Together - Locally

    DEFF Research Database (Denmark)

    Flindt, Helle; Carlsbæk, Poul Hornshøj

    information: Poul Carlsbæk:  Master of Science (MSc) in Political Science  Senior lecturer at Department of Management and Administration and head responsible for the interprofessional course We Develop Welfare Together – Locally.  Has taught adults at the Diploma programme in Public Administration for 26...... years  Former Information Manager in municipalities and Senior Executive Consultant in a Danish consultant firm and in a IT-firm's innovative department  Volunteer in e.g. DJØF (association for layers and economists) and DN (society for nature conservation) Helle Flindt:  Occupational Therapist.......  Master in Medical Anthropology  Senior lecturer at Department of physiotherapy and Occupational Therapy  Lecturer at the the interprofessional course We Develop Welfare Together – Locally. 'Equality in Health' depend on both interprofessional collaboration regarding the individual citizen...

  9. Localized Scleroderma: A Clinical Review.

    Science.gov (United States)

    Tratenberg, Mark; Gutwein, Farrah; Rao, Varuni; Sperber, Kirk; Wasserrman, Amy; Ash, Julia

    2017-01-01

    Localized scleroderma (LS) is characterized by excessive collagen deposition leading to thickening of the dermis, subcutaneous tissue or both. The outcome for most patients with localized scleroderma is directly related to the type and stage of the affected tissue. The major challenge for untreated patients is not increased mortality risk, rather deformity and growth defects from skin, muscle and bone abnormalities. Treatment is individualized to type and stage of the lesion and may include pharmacologic and non-pharmacologic therapies. Among the pharmacologic modalities, methotrexate with systemic glucocorticoids is currently the mainstay of treatment. More controlled trials are needed to determine the length of treatment and the maintenance dose of this combination therapy. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  10. Localization of hidden Chua's attractors

    International Nuclear Information System (INIS)

    Leonov, G.A.; Kuznetsov, N.V.; Vagaitsev, V.I.

    2011-01-01

    The classical attractors of Lorenz, Rossler, Chua, Chen, and other widely-known attractors are those excited from unstable equilibria. From computational point of view this allows one to use numerical method, in which after transient process a trajectory, started from a point of unstable manifold in the neighborhood of equilibrium, reaches an attractor and identifies it. However there are attractors of another type: hidden attractors, a basin of attraction of which does not contain neighborhoods of equilibria. In the present Letter for localization of hidden attractors of Chua's circuit it is suggested to use a special analytical-numerical algorithm. -- Highlights: → There are hidden attractors: basin doesn't contain neighborhoods of equilibria. → Hidden attractors cannot be reached by trajectory from neighborhoods of equilibria. → We suggested special procedure for localization of hidden attractors. → We discovered hidden attractor in Chua's system, L. Chua in his work didn't expect this.

  11. Muonium localization in solid krypton

    International Nuclear Information System (INIS)

    Storchak, V.; Cox, S.F.J.; Brewer, J.H.; Morris, G.D.

    1995-06-01

    Muonium spin relaxation in zero, longitudinal and transverse magnetic fields has been studied in solid and liquid krypton in the temperature range from 2 K to 120 K. In the solid at low temperatures, the spin dynamics exhibit features characteristic of a magnetically dilute crystal, permitting measurements of exceptionally low muonium diffusion rates. At the lowest temperatures, a static Kubo-Toyabe relaxation function has been observed for the first time for the atomic muonium state, indicating strong interstitial localization in the Kr lattice at low temperatures; muonium is determined to be localized at the tetrahedral interstitial position. At high temperatures, muonium diffusion in solid Kr exhibits a non-classical behaviour. (author). 31 refs., 6 figs

  12. Sustainable building and local resources

    Directory of Open Access Journals (Sweden)

    Maria Cristina Forlani

    2014-05-01

    Full Text Available The research comes from the deepest reasons of the crisis, in order to recognize in such reasons themselves the direction to come out, the new needs and the new challenges. The local resources (material and immaterial were reconsidered as patrimony, precious but limited, of each specific area to trace out a path of supportability able to rebuild new relations between project/production and environmental culture. The industrial production becomes a driving force for the economic renewal through an iterative cycle between research/science and economics aiming to smart building, meant as practice in evolution. This practise is careful to the local, environmental, cultural and economic situation, whose parameters are identity, energy, environment, mobility and economics that give back different scale answers.

  13. Acoustic Localization with Infrasonic Signals

    Science.gov (United States)

    Threatt, Arnesha; Elbing, Brian

    2015-11-01

    Numerous geophysical and anthropogenic events emit infrasonic frequencies (<20 Hz), including volcanoes, hurricanes, wind turbines and tornadoes. These sounds, which cannot be heard by the human ear, can be detected from large distances (in excess of 100 miles) due to low frequency acoustic signals having a very low decay rate in the atmosphere. Thus infrasound could be used for long-range, passive monitoring and detection of these events. An array of microphones separated by known distances can be used to locate a given source, which is known as acoustic localization. However, acoustic localization with infrasound is particularly challenging due to contamination from other signals, sensitivity to wind noise and producing a trusted source for system development. The objective of the current work is to create an infrasonic source using a propane torch wand or a subwoofer and locate the source using multiple infrasonic microphones. This presentation will present preliminary results from various microphone configurations used to locate the source.

  14. Evidence of localized wave transmission

    International Nuclear Information System (INIS)

    Anon.

    1988-01-01

    LLNL [Lawrence Livermore National Lab.] experiments to test the feasibility of launching an acoustic, directed-energy pulse train (ADEPT) in water have demonstrated localized transmission of wave energy far beyond the classical Rayleigh length that defines the boundary between near-field and far-field transmission for Gaussian (diffraction-limited) pulses. The results of the experiments are in excellent agreement with computer simulations

  15. [Medical globalization and local culture.

    Science.gov (United States)

    Paci, Eugenio

    2017-03-01

    Biomedical globalization is a reality in the presence of local worlds with growing human sufferance and inequalities. In this structural and cultural context, characterised by the new communication by Internet and social media, polarisation of medical and scientific debate is enhancing. Based on episodes related to public health issues like vaccines, the quest for better access of Italian professionals and public opinion to an open scientific debate on health research and practice is discussed.

  16. Auditory Spatial Perception: Auditory Localization

    Science.gov (United States)

    2012-05-01

    body movements that affect localization performance are tipping the chin toward the chest, tilting the body, or pivoting the head toward one or the... Compensatory Strategies . Brain 2002, 125, 1039–1053. Lee, P. L.; Wang, J. H. The Simulation of Binaural Hearing Caused by a Moving Sound Source...during the listening task changes the listener’s 140 listening plane. With a tilted head , the listener is pointing in an oblique plane that

  17. Benefits and challenges of localization

    International Nuclear Information System (INIS)

    Nowak, Martin

    2009-01-01

    One of the CANDU pressurized heavy water reactor's principal design features is its simple modular construction. This feature is suited particularly well for localization and offers a good opportunity to further develop an existing national nuclear industry or as in the case of Romania, establish new nuclear enterprises. When the first commercial 540 MW multi-unit CANDU reactors entered service in 1971, Canada's population of less than 24 million supported only a 'medium' level of industrial development and therefore lacked the heavy industrial capabilities of larger countries and regions such as the USA, Japan and Europe. A key motivation for the government of Canada in developing the CANDU design was to ensure that it would have the autonomous capacity to build and operate nuclear power reactors without depending on foreign sources for key components and supply of enriched uranium. Further examples of successful CANDU technology localization include India, which achieved almost complete localization of the 220 MW CANDU Prototype design in the early 1970s as well as Korea where AECL transferred the CANDU 6 700 MWe reactor design and manufacturing technology enabling the Koreans to supply over 75% of equipment for the fourth unit. In China on the Qinshan Phase 3 CANDU Nuclear Power Plant, Chinese contractors performed most of the construction and AECL has arranged for the transfer of full CANDU fuel processing and fabrication technology. As indicated one of the primary benefits realized from localization has been the creation of a nuclear power program that enables a recipient country in the pursuit of an independent national energy strategy. While a secondary benefit is the generation of wealth and economic activity in countries with strong indigenous nuclear equipment manufacturing capability. (author)

  18. Political authorities of local government

    International Nuclear Information System (INIS)

    Messing, M.

    1977-01-01

    Historically the responsibility for planning, siting, constructing, and operating the generating, transmission, and distribution systems for electric utility service (as well as the end-use systems) developed within the electric utility industry itself, subject to state and local regulation. This responsibility was later sanctioned as a functional authority as both private and publicly-owned utility franchises were negotiated with states and brought under the regulatory purview of Public Service Commissions and Public Utility Commissions around the turn of the century. Since 1970 this historic framework has been substantially altered by the enactment of powerplant siting laws in approximately 23 states and by the assertion of state interests in not only the corporate regulation, but the long range planning of electric powerplants and the consideration of alternative energy systems. Thus it is instructive to consider the authorities for powerplant siting in the following context: (1) historically the reponsibility and the authority for powerplant siting has redounded to franchised utility companies; (2) since 1970 the states have begun to exercise their constitutional authority over the development of power plant siting and energy systems; (3) both local governments and electric utility companies exist as subdivisions of the state, subject to state regulation and the delegation of state authorities. However, the assertion of state authorities in this area has come at a time when changes in the technology an the institutional structure of the electric utility industry have extended the functional service areas beyond the geographic boundaries and political jurisdictions of either local or state government, thereby creating a jurisdictional hiatus between the serivce areas of electric utilities and the jurisdictional authorities of state and local government

  19. Budget transparency in local governments

    OpenAIRE

    Giménez Perona, Paloma

    2014-01-01

    Treball Final de Grau en Finances i Comptabilitat. Codi: FC1049. Curs acadèmic 2013-2014 This work will study the socio-demographic determinants, political, budgetary and economic, that affect the transparency of local entities. To perform the study, we have chosen the transparency index data for the 110 largest municipalities of Spain, in 2012 has been chosen from the information offered by the website of the organization Transparency International Spain. The results indica...

  20. Local investment in renewable energies

    International Nuclear Information System (INIS)

    2003-11-01

    Although the vast majority of renewable energies projects are established by commercial developers, some of them are financed by ''ordinary citizens'' pooling together through different schemes. This is particularly frequent in Denmark and Germany, possibly a key reason for the continuous and so successful growth of various renewable energies sources in these countries. This guideline aims to define the term of local investment and provides examples of development and recommendations. (A.L.B.)