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Sample records for configuration interaction ci

  1. The configuration-driven table CI method and comparison with integral-driven CI procedures

    International Nuclear Information System (INIS)

    Buenker, R.J.

    1980-01-01

    A new configuration-driven CI algorithm is outlined which eliminates the need for explicit comparison of pairs of Slater determinants through the use of a series of compact tables. In this scheme each pair of configurations is either shown to be non-interacting or to fall into one of nine cases, each of which is characterized fully once certain orbital permutations are determined. The program is divided into three parts: a case structure analysis step including integral label generation, a sort of the required electron repulsion integrals, and finally a procedure in which the foregoing information is combined with tabulated directions for the evaluation of the necessary Hamiltonian matrix elements over spin-adapted functions. Timing improvements of up to more than a factor of four have been achieved with the new algorithm

  2. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins.

    Science.gov (United States)

    Li Manni, Giovanni; Smart, Simon D; Alavi, Ali

    2016-03-08

    A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.

  3. Pushing configuration-interaction to the limit

    DEFF Research Database (Denmark)

    Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe

    2017-01-01

    A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large configuration interaction (CI) vectors and generate a sufficient...

  4. Kramers Pairs in configuration interaction

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil

    2003-01-01

    The theory of symmetry-preserving Kramers pair creation operators is reviewed and formulas for applying these operators to configuration interaction calculations are derived. A new and more general type of symmetry-preserving pair creation operator is proposed and shown to commute with the total ...

  5. Industrial requirements for interactive product configurators

    DEFF Research Database (Denmark)

    Queva, Matthieu Stéphane Benoit; Probst, Christian W.; Vikkelsøe, Per

    2009-01-01

    The demand for highly customized products at low cost is driving the industry towards Mass Customization. Interactive product configurators play an essential role in this new trend, and must be able to support more and more complex features. The purpose of this paper is, firstly, to identify...... requirements for modern interactive configurators. Existing modeling and solving technologies for configuration are then reviewed and their limitations discussed. Finally, a proposition for a future product configuration system is described....

  6. Variational configuration interaction methods and comparison with perturbation theory

    International Nuclear Information System (INIS)

    Pople, J.A.; Seeger, R.; Krishnan, R.

    1977-01-01

    A configuration interaction (CI) procedure which includes all single and double substitutions from an unrestricted Hartree-Fock single determinant is described. This has the feature that Moller-Plesset perturbation results to second and third order are obtained in the first CI iterative cycle. The procedure also avoids the necessity of a full two-electron integral transformation. A simple expression for correcting the final CI energy for lack of size consistency is proposed. Finally, calculations on a series of small molecules are presented to compare these CI methods with perturbation theory

  7. Configuration interaction in LTE spectra of heavy elements

    International Nuclear Information System (INIS)

    Bar-Shalom, A.; Oreg, J.; Goldstein, W.

    1992-11-01

    We present a method for including the effects of configuration interaction (CI) between relativistic subconfigurations of an electron configuration in the calculation of emission and absorption spectra of plasmas in local thermodynamic equilibrium (LTE). Analytical expressions for the correction to the intensities, owing to Cl, of an unresolved transition array (UTA) and of a supertransition array (STA) are obtained when the correction is small compared to the spin-orbit splitting, bypassing the need to diagonalize energy matrices. These expressions serve as working formulas in the STA model and, in addition, reveal a priori the conditions under which CI effects are significant. Examples of the effect are presented

  8. Interactive Cost Configuration Over Decision Diagrams

    DEFF Research Database (Denmark)

    Andersen, Henrik Reif; Hadzic, Tarik; Pisinger, David

    2010-01-01

    interaction online. In particular,binary decision diagrams (BDDs) have been successfully used as a compilation target for product and service configuration. In this paper we discuss how to extend BDD-based configuration to scenarios involving cost functions which express user preferences. We first show...... that an efficient, robust and easy to implement extension is possible if the cost function is additive, and feasible solutions are represented using multi-valued decision diagrams (MDDs). We also discuss the effect on MDD size if the cost function is non-additive or if it is encoded explicitly into MDD. We...... then discuss interactive configuration in the presence of multiple cost functions. We prove that even in its simplest form, multiple-cost configuration is NP-hard in the input MDD. However, for solving two-cost configuration we develop a pseudo-polynomial scheme and a fully polynomial approximation scheme...

  9. Determination of orbitals for use in configuration interaction calculations

    International Nuclear Information System (INIS)

    Dunning, T.H. Jr.; Davidson, E.R.; Ruedenberg, K.; Hinze, J.

    1978-01-01

    For a full configuration interaction (CI) calculation the choice of orbitals is completely irrelevant, i.e., the calculated wavefunction is unaffected by an arbitrary unitary transformation of the orbitals; it depends only on the space spanned by the original basis set. For most chemical systems it is not possible to realistically carry out a full CI calculation, so that specification of the orbital set is important. Even for less-than-full CI calculations, it can be shown, however, that for certain types of calculations the wavefunction is unaffected by restricted transformations among the orbital set. For example, for CI calculations based on a single configuration plus a complete set of excitations of a given type (single, double, etc.), the calculated wavefunction is independent of transformations among the set of occupied orbitals and among the set of virtual orbitals. The wavefunction does, however, depend on transformations which mix the occupied and virtual orbitals

  10. Co-Configuration in Interaction Work

    DEFF Research Database (Denmark)

    Fischer, Louise Harder; Pries-Heje, Lene

    2015-01-01

    How to increase knowledge workers productivity is still a puzzle. While knowledge work has become increasingly virtual, collaborative and interactive, we still witness challenges in the area of productivity. We challenge the widespread perception of the causal relationship between high autonomy...... and high productivity in knowledge work and the fact that configuration and standardization for improving productivity is logical impossible. With a hermeneutical approach we describe and interpret “what is going on” in two different context of interaction knowledge work. Findings suggests that knowledge...... workers often feel caught in counter-productive practices with technology, due to the autonomous use of Interaction-IT and the challenge of configuring work. We witness different behaviors related to “the autonomy paradox” and we see something interesting happening, when introducing Interaction IT. While...

  11. Improving the Performance of Interactive Configuration with Regular String Constraints

    DEFF Research Database (Denmark)

    Hansen, Esben Rune; Tiedemann, Peter

    2008-01-01

    A generalization of the problem of interactive configuration has previously been presented in [1]. This generalization utilized decomposition to extend the standard finite domain interactive configuration framework to deal with unbounded string variables and provided features such as prefix auto...

  12. Reducing interaction in simultaneous paired stimulation with CI.

    Directory of Open Access Journals (Sweden)

    Dirk Vellinga

    Full Text Available In this study simultaneous paired stimulation of electrodes in cochlear implants is investigated by psychophysical experiments in 8 post-lingually deaf subjects (and one extra subject who only participated in part of the experiments. Simultaneous and sequential monopolar stimulation modes are used as references and are compared to channel interaction compensation, partial tripolar stimulation and a novel sequential stimulation strategy named phased array compensation. Psychophysical experiments are performed to investigate both the loudness integration during paired stimulation at the main electrodes as well as the interaction with the electrode contact located halfway between the stimulating pair. The study shows that simultaneous monopolar stimulation has more loudness integration on the main electrodes and more interaction in between the electrodes than sequential stimulation. Channel interaction compensation works to reduce the loudness integration at the main electrodes, but does not reduce the interaction in between the electrodes caused by paired stimulation. Partial tripolar stimulation uses much more current to reach the needed loudness, but shows the same interaction in between the electrodes as sequential monopolar stimulation. In phased array compensation we have used the individual impedance matrix of each subject to calculate the current needed on each electrode to exactly match the stimulation voltage along the array to that of sequential stimulation. The results show that the interaction in between the electrodes is the same as monopolar stimulation. The strategy uses less current than partial tripolar stimulation, but more than monopolar stimulation. In conclusion, the paper shows that paired stimulation is possible if the interaction is compensated.

  13. Photoabsorption in sodium clusters: first principles configuration interaction calculations

    Science.gov (United States)

    Priya, Pradip Kumar; Rai, Deepak Kumar; Shukla, Alok

    2017-05-01

    We present systematic and comprehensive correlated-electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Nan, n = 2 - 6), as well as closed-shell cation clusters (Nan+, n = 3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. These calculations reveal that as far as electron-correlation effects are concerned, core excitations play an important role in determining the optimized ground state geometries of various clusters, thereby requiring all-electron correlated calculations. But, when it comes to low-lying optical excitations, only valence electron correlation effects play an important role, and excellent agreement with the experimental results is obtained within the frozen-core approximation. For the case of Na6, the largest cluster studied in this work, we also discuss the possibility of occurrence of plasmonic resonance in the optical absorption spectrum. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70728-3

  14. Relativistic configuration-interaction calculation of the correlation energies of heliumlike ions. Revision 1

    International Nuclear Information System (INIS)

    Cheng, K.T.; Chen, M.H.; Johnson, W.R.

    1994-04-01

    A new relativistic configuration-interaction (CI) method using B-spline basis functions has been developed to study the correlation energies of two-electron heliumlike ions. Based on the relativistic no-pair Hamiltonian, the CI equation leads to a symmetric eigenvalue problem involving large, dense matrices. Davidson's method is used to obtain the lowest few eigenenergies and eigenfunctions. Results on transition energies and finite structure splittings for heliumlike ions are in very good agreement with experiment throughout the periodic table

  15. CONFIGURATION-INTERACTION IN NI METAL AND NI-ALLOYS AND HIGH-ENERGY SPECTROSCOPY

    NARCIS (Netherlands)

    TANAKA, A; JO, T; SAWATZKY, GA

    We discuss the electronic state of Ni atoms in Ni metal and of Ni impurity in Cu and Au metals from the viewpoint of 3d configuration interaction (CI) using the Anderson impurity model including atomic multiplets. On the basis of the discussion, we give an interpretation for the Ni 2p-core X-ray

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  17. A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

    International Nuclear Information System (INIS)

    Aktulga, Hasan Metin; Afibuzzaman, Md.; Williams, Samuel; Buluc, Aydin; Shao, Meiyue

    2017-01-01

    As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using the compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.

  18. New developments in multireference and complete configuration interaction calculations

    International Nuclear Information System (INIS)

    Knowles, P.J.; Werner, H.J.

    1987-01-01

    Some recently developed techniques for the calculation of Hamiltonian matrix elements in molecular electronic structure calculations are described. These techniques allow the very rapid calculation, in any desired order, of one particle coupling coefficients between spin symmetry adapted basis functions of arbitrary structure. The matrix elements that are required, for either internally contracted multireference CI calculations, or full CI calculations, are then obtainable from suitable summations over resolutions of the identity, which has been shown previously to be rather efficient; this is especially true on vector computers, since all arithmetic can be formulated as matrix multiplications. These ideas have culminated in the preparation of a new multireference CI program which is capable of handling very large numbers of reference configurations. Application of the new techniques to full CI calculations are also presented

  19. Configuration interaction wave functions: A seniority number approach

    International Nuclear Information System (INIS)

    Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.

    2014-01-01

    This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure

  20. Configuration interaction wave functions: A seniority number approach

    Energy Technology Data Exchange (ETDEWEB)

    Alcoba, Diego R. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao (Spain); Massaccesi, Gustavo E. [Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina)

    2014-06-21

    This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.

  1. Robust and Efficient Spin Purification for Determinantal Configuration Interaction.

    Science.gov (United States)

    Fales, B Scott; Hohenstein, Edward G; Levine, Benjamin G

    2017-09-12

    The limited precision of floating point arithmetic can lead to the qualitative and even catastrophic failure of quantum chemical algorithms, especially when high accuracy solutions are sought. For example, numerical errors accumulated while solving for determinantal configuration interaction wave functions via Davidson diagonalization may lead to spin contamination in the trial subspace. This spin contamination may cause the procedure to converge to roots with undesired ⟨Ŝ 2 ⟩, wasting computer time in the best case and leading to incorrect conclusions in the worst. In hopes of finding a suitable remedy, we investigate five purification schemes for ensuring that the eigenvectors have the desired ⟨Ŝ 2 ⟩. These schemes are based on projection, penalty, and iterative approaches. All of these schemes rely on a direct, graphics processing unit-accelerated algorithm for calculating the S 2 c matrix-vector product. We assess the computational cost and convergence behavior of these methods by application to several benchmark systems and find that the first-order spin penalty method is the optimal choice, though first-order and Löwdin projection approaches also provide fast convergence to the desired spin state. Finally, to demonstrate the utility of these approaches, we computed the lowest several excited states of an open-shell silver cluster (Ag 19 ) using the state-averaged complete active space self-consistent field method, where spin purification was required to ensure spin stability of the CI vector coefficients. Several low-lying states with significant multiply excited character are predicted, suggesting the value of a multireference approach for modeling plasmonic nanomaterials.

  2. Configuration interaction effect on open M shell Fe and Ni LTE spectral opacities, Rosseland and Planck means

    International Nuclear Information System (INIS)

    Gilles, D; Busquet, M; Gilleron, F; Pain, J-C; Klapisch, M

    2016-01-01

    We have recently shown that iron and nickel open M-shell opacity spectra, up to Δn = 2 are very sensitive to Configuration Interaction (CI) treatments at temperature around 15 eV and for various densities. To do so we had compared extensive CI calculations obtained with two opacity codes HULLAC-v9 and SCO-RCG. In this work we extend these comparisons to a first evaluation of CI effects on Rosseland and Planck means. (paper)

  3. Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.

    Science.gov (United States)

    Sims, James S

    2017-12-28

    In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

  4. Configuration interaction calculations of positron binding to Be(3P )

    International Nuclear Information System (INIS)

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

    2006-01-01

    The configuration interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s 2 2s2p 3 P ) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be + (2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers

  5. Configuration mixing in the sdg interacting boson model

    International Nuclear Information System (INIS)

    Bouldjedri, A; Van Isacker, P; Zerguine, S

    2005-01-01

    A wavefunction analysis of the strong-coupling limits of the sdg interacting boson model is presented. The analysis is carried out for two-boson states and allows us to characterize the boson configuration mixing in the different limits. Based on these results and those of a shell-model analysis of the sdg IBM, qualitative conclusions are drawn about the range of applicability of each limit

  6. Configuration mixing in the sdg interacting boson model

    Energy Technology Data Exchange (ETDEWEB)

    Bouldjedri, A [Department of Physics, Faculty of Science, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria); Van Isacker, P [GANIL, BP 55027, F-14076 Caen cedex 5 (France); Zerguine, S [Department of Physics, Faculty of Science, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria)

    2005-11-01

    A wavefunction analysis of the strong-coupling limits of the sdg interacting boson model is presented. The analysis is carried out for two-boson states and allows us to characterize the boson configuration mixing in the different limits. Based on these results and those of a shell-model analysis of the sdg IBM, qualitative conclusions are drawn about the range of applicability of each limit.

  7. Effects of configuration interaction on photoabsorption spectra in the continuum

    International Nuclear Information System (INIS)

    Komninos, Yannis; Nicolaides, Cleanthes A.

    2004-01-01

    It is pointed out that the proper interpretation of a recently published experimental spectrum from the multilaser photoionization of Sr [Eichmann et al., Phys. Rev. Lett. 90, 233004 (2003)] must account for a radiative transition between two autoionizing states. The application of orthonormality selection rules and of configuration-interaction theory involving the continuous spectrum and the quasicontinuum of the upper part of Rydberg series explains quantitatively the appearance, the shape, and the variation of heights of the observed peaks of resonances

  8. Electric dipole moment of diatomic molecules by configuration interaction. IV.

    Science.gov (United States)

    Green, S.

    1972-01-01

    The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

  9. Configuration interaction calculations and excitation rates of X-ray and EUV transitions in sulfurlike manganese

    Energy Technology Data Exchange (ETDEWEB)

    El-Maaref, A.A., E-mail: ahmed.maaref@azhar.edu.eg; Saddeek, Y.B.; Abou halaka, M.M.

    2017-02-15

    Highlights: • Fine-structure calculations of sulfurlike Mn have been performed using configuration interaction technique, CI. • The relativistic effects, Breit-Pauli Hameltonian, have been correlated to the CI calculations. • Excitation rates by electron impact of the Mn X ion have been evaluated up to ionization potential. - Abstract: Fine-structure calculations of energies and transition parameters have been performed using the configuration interaction technique (CI) as implemented in CIV3 code for sulfurlike manganese, Mn X. The calculations are executed in an intermediate coupling scheme using the Breit-Pauli Hamiltonian. As well as, energy levels and oscillator strengths are calculated using LANL code, where the calculations by LANL have been used to estimate the accuracy of the present CI calculations. The calculated energy levels, oscillator strengths, and lifetimes are in reasonable agreement with the published experimental and theoretical values. Electron impact excitation rates of the transitions emit soft X-ray and extreme ultraviolet (EUV) wavelengths have been evaluated. The level population densities are calculated using the collisional radiative model (CRM), as well. The collisional excitation rates and collision strengths have been calculated in the electron temperature range ≤ the ionization potential, ∼1–250 eV.

  10. Energy position of bistable defect (CiCs)0 in 'B' configuration in a forbidden zone of n-Si

    International Nuclear Information System (INIS)

    Dolgolenko, A.P.; Litovchenko, P.G.; Varentsov, M.D.

    2003-01-01

    Float-zone and phosphorus-doped n-Si samples after irradiation by fast-pile neutrons and subsequent annealing at room temperature were investigated. The calculation of effective concentration of carriers after irradiation was carried out in the framework of Gossick's model taking into account the recharges of defects both in conducting matrix of n-Si and in the space-charge region of defect clusters. The distribution function of electrons on the acceptor level of bistable defect (C i C s ) 0 when the concentration of this defect is the function of the Fermi level in conducting matrix of n-Si is determined. The concentration of bistable interstitial-carbon-substitutional-carbon pair and its energy level at (E c - 0,123 eV) in forbidden band of silicon were calculated. On the observable level of stable configuration C i C s (A - )-defects at (E c - 0,147 eV) the theoretical change of carriers concentration in the conduction band simulated by the recharges (C i C s ) 0 was imposed. The concentration of these (C i C s ) 0 -defects has been changed in the process of their recharges. It is shown that in n-Si with high carbon and oxygen concentration after affiliating of oxygen atoms to bistable defect (C i C s ) 0 in a forbidden band of n-Si the stable defects not only in 'A' but also in 'B' configurations are formed with energy levels at (E c - 0,13 eV) and (E c - 0,09 eV)

  11. Nuclear deformation in the configuration-interaction shell model

    Science.gov (United States)

    Alhassid, Y.; Bertsch, G. F.; Gilbreth, C. N.; Mustonen, M. T.

    2018-02-01

    We review a method that we recently introduced to calculate the finite-temperature distribution of the axial quadrupole operator in the laboratory frame using the auxiliary-field Monte Carlo technique in the framework of the configuration-interaction shell model. We also discuss recent work to determine the probability distribution of the quadrupole shape tensor as a function of intrinsic deformation β,γ by expanding its logarithm in quadrupole invariants. We demonstrate our method for an isotope chain of samarium nuclei whose ground states describe a crossover from spherical to deformed shapes.

  12. Electronic spectra of DyF studied by four-component relativistic configuration interaction methods

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp [School of International Liberal Studies, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666 (Japan); Tatewaki, Hiroshi [Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota 470-0393 (Japan); Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501 (Japan)

    2015-03-07

    The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), and (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.

  13. Interaction between toxic azo dye C.I. Acid Red 88 and serum albumins

    International Nuclear Information System (INIS)

    Naveenraj, Selvaraj; Solomon, Rajadurai Vijay; Venuvanalingam, Ponnambalam; Asiri, Abdullah M.; Anandan, Sambandam

    2013-01-01

    Serum albumin-toxic dye interaction studies will be of paramount importance in the field of toxicology due to its relation towards the distribution and transportation of dye in blood. In this regard, the binding between C.I. Acid Red 88 (AR88) and serum albumins (HSA and BSA) was investigated by using combination of spectroscopic and molecular modeling methods. The fluorescence results revealed that AR88 interact with serum albumins through the combination of static and dynamic quenching mechanism. The distance “r” between serum albumin and AR88 was obtained according to the Forster resonance energy transfer (FRET) theory. Synchronous fluorescence and CD spectral results showed alterations in the microenvironment and conformation of serum albumins. The molecular docking method is also employed to understand the interaction of AR88 with serum albumins. All these studies confirm that BSA has more affinity towards AR88 than that of HSA which suggests that AR88 is more easily transported in the body of bovid than human and so it is more hazardous to bovids. -- Highlights: • AR88 interacts with serum albumin through the combination of both static and dynamic quenching mechanism. • The binding site of AR88 in serum albumins is nearer to tryptophan moiety. • Circular Dichroism spectra showed that AR88 alters α-helicity of serum albumin. • This interaction study could be greatly imperative for further investigations in toxicology

  14. Configuration interaction calculations for the region of 76Ge

    Science.gov (United States)

    Brown, Alex

    2017-09-01

    I will present a short history of the configuration interaction Hamiltonians that have been developed for the (0f5 / 2 , 1p3 / 2 , 1p1 / 2 , 0g9 / 2) (jj 44) model space. This model space is appropriate for the region of nuclei bounded by the nickel isotopes for Z = 28 and the isotones with N = 50 . I will discuss results for the double-beta decay of 76Ge that lies in the jj 44 region. I will show results for the structure of nuclei around 76Ge for some selected data from gamma decay, Gamow-Teller beta decay, charge-exchange reactions, one-nucleon transfer reactions, and two-nucleon transfer reactions. This work was supported by NSF Grant PHY-1404442.

  15. Accelerating Full Configuration Interaction Calculations for Nuclear Structure

    International Nuclear Information System (INIS)

    Yang, Chao; Sternberg, Philip; Maris, Pieter; Ng, Esmond; Sosonkina, Masha; Le, Hung Viet; Vary, James; Yang, Chao

    2008-01-01

    One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers - either directly or by extrapolation. The lowest eigenvalues and corresponding eigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices are obtained and used to evaluate additional experimental quantities. These matrices pose a significant challenge to the design and implementation of efficient and scalable algorithms for obtaining solutions on massively parallel computer systems. In this paper, we describe the computational strategies employed in a state-of-the-art FCI code MFDn (Many Fermion Dynamics - nuclear) as well as techniques we recently developed to enhance the computational efficiency of MFDn. We will demonstrate the current capability of MFDn and report the latest performance improvement we have achieved. We will also outline our future research directions

  16. Watermelon configurations with wall interaction: exact and asymptotic results

    Energy Technology Data Exchange (ETDEWEB)

    Krattenthaler, C [Institut Camille Jordan, Universite Claude Bernard Lyon-I, 21, avenue Claude Bernard, F-69622 Villeurbanne Cedex (France)

    2006-06-15

    We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature.

  17. Watermelon configurations with wall interaction: exact and asymptotic results

    International Nuclear Information System (INIS)

    Krattenthaler, C

    2006-01-01

    We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature

  18. Watermelon configurations with wall interaction: exact and asymptotic results

    Science.gov (United States)

    Krattenthaler, C.

    2006-06-01

    We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature.

  19. Particle-two particle interaction in configuration space

    International Nuclear Information System (INIS)

    Kuzmichev, V.E.

    1982-07-01

    The problem if three indentical particles with zero-range two-particle interaction is considered. An explicit expression for the effective potential between one particle and the remaining two-particle system is obtained in the coordinate representation. It is shown that for arbitrary energies, at small and, for zero energy, at large distances rho between the one particle and centre of mass of the other two particles the diagonal matrix element of the effective potential is attractive and proportional to 1/rho 2 . This property of the effective potenial explains both the Thomas singularity and the Efimov effect. In the case of zero total energy of the system the general form of the solution of the three-particle integral equation is found in configuration space. (orig.)

  20. Configuration interaction in charge exchange spectra of tin and xenon

    Science.gov (United States)

    D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

    2011-06-01

    Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

  1. Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei

    International Nuclear Information System (INIS)

    Horoi, M.; Gour, J. R.; Wloch, M.; Lodriguito, M. D.; Brown, B. A.; Piecuch, P.

    2007-01-01

    We compare coupled-cluster (CC) and configuration-interaction (CI) results for 56 Ni obtained in the pf-shell basis, focusing on practical CC approximations that can be applied to systems with dozens or hundreds of correlated fermions. The weight of the reference state and the strength of correlation effects are controlled by the gap between the f 7/2 orbit and the f 5/2 , p 3/2 , p 1/2 orbits. Independent of the gap, the CC method with 1p-1h and 2p-2h clusters and a noniterative treatment of 3p-3h clusters is as accurate as the more demanding CI approach truncated at the 4p-4h level

  2. Charge transfer dynamics from adsorbates to surfaces with single active electron and configuration interaction based approaches

    Energy Technology Data Exchange (ETDEWEB)

    Ramakrishnan, Raghunathan, E-mail: r.ramakrishnan@unibas.ch [Institute of Physical Chemistry, National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel (Switzerland); Nest, Mathias [Theoretische Chemie, Technische Universität München, Lichtenbergstr. 4, 85747 Garching (Germany)

    2015-01-13

    Highlights: • We model electron dynamics across cyano alkanethiolates attached to gold cluster. • We present electron transfer time scales from TD-DFT and TD-CI based simulations. • Both DFT and CI methods qualitatively predict the trend in time scales. • TD-CI predicts the experimental relative time scale very accurately. - Abstract: We employ wavepacket simulations based on many-body time-dependent configuration interaction (TD-CI), and single active electron theories, to predict the ultrafast molecule/metal electron transfer time scales, in cyano alkanethiolates bonded to model gold clusters. The initial states represent two excited states where a valence electron is promoted to one of the two virtual π{sup ∗} molecular orbitals localized on the cyanide fragment. The ratio of the two time scales indicate the efficiency of one charge transfer channel over the other. In both our one-and many-electron simulations, this ratio agree qualitatively with each other as well as with the previously reported experimental time scales (Blobner et al., 2012), measured for a macroscopic metal surface. We study the effect of cluster size and the description of electron correlation on the charge transfer process.

  3. Leadership Class Configuration Interaction Code - Status and Opportunities

    Science.gov (United States)

    Vary, James

    2011-10-01

    With support from SciDAC-UNEDF (www.unedf.org) nuclear theorists have developed and are continuously improving a Leadership Class Configuration Interaction Code (LCCI) for forefront nuclear structure calculations. The aim of this project is to make state-of-the-art nuclear structure tools available to the entire community of researchers including graduate students. The project includes codes such as NuShellX, MFDn and BIGSTICK that run a range of computers from laptops to leadership class supercomputers. Codes, scripts, test cases and documentation have been assembled, are under continuous development and are scheduled for release to the entire research community in November 2011. A covering script that accesses the appropriate code and supporting files is under development. In addition, a Data Base Management System (DBMS) that records key information from large production runs and archived results of those runs has been developed (http://nuclear.physics.iastate.edu/info/) and will be released. Following an outline of the project, the code structure, capabilities, the DBMS and current efforts, I will suggest a path forward that would benefit greatly from a significant partnership between researchers who use the codes, code developers and the National Nuclear Data efforts. This research is supported in part by DOE under grant DE-FG02-87ER40371 and grant DE-FC02-09ER41582 (SciDAC-UNEDF).

  4. Relativistic configuration interaction treatment of generalized oscillator strength for krypton

    International Nuclear Information System (INIS)

    Wang Huangchun; Qu Yizhi; Liu Chunhua

    2007-01-01

    A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s' transitions are 9.970 and 10.717 eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0.170, comparable with the experimental results 0.214(±0.012) and 0.194 (±0.012), respectively. The momentum transfer positions (K 2 in a.u.) of the minimum and maximum GOSs in the 4s 2 4p 6 →4s 2 4p 5 (5s + 5s') transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97. (authors)

  5. A sparse matrix based full-configuration interaction algorithm

    International Nuclear Information System (INIS)

    Rolik, Zoltan; Szabados, Agnes; Surjan, Peter R.

    2008-01-01

    We present an algorithm related to the full-configuration interaction (FCI) method that makes complete use of the sparse nature of the coefficient vector representing the many-electron wave function in a determinantal basis. Main achievements of the presented sparse FCI (SFCI) algorithm are (i) development of an iteration procedure that avoids the storage of FCI size vectors; (ii) development of an efficient algorithm to evaluate the effect of the Hamiltonian when both the initial and the product vectors are sparse. As a result of point (i) large disk operations can be skipped which otherwise may be a bottleneck of the procedure. At point (ii) we progress by adopting the implementation of the linear transformation by Olsen et al. [J. Chem Phys. 89, 2185 (1988)] for the sparse case, getting the algorithm applicable to larger systems and faster at the same time. The error of a SFCI calculation depends only on the dropout thresholds for the sparse vectors, and can be tuned by controlling the amount of system memory passed to the procedure. The algorithm permits to perform FCI calculations on single node workstations for systems previously accessible only by supercomputers

  6. Relativistic Configuration Interaction Treatment of Generalized Oscillator Strength for Krypton

    Institute of Scientific and Technical Information of China (English)

    WANG Huang-Chun; QU Yi-Zhi; LIU Chun-Hua

    2007-01-01

    A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s' transitions are 9.970 and 10.717eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0.170, comparable with the experimental results 0.214(±0.012) and 0.194 (±0.012), respectively. The momentum transfer positions ( K2 in a.u.) of the minimum and maximum GOSs in the 4s24p6 → 4s24p5 (5s + 5s') transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97 [Phys. Rev. A 67 (2003) 062708].

  7. Exponentially more precise quantum simulation of fermions in the configuration interaction representation

    Science.gov (United States)

    Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán

    2018-01-01

    We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).

  8. Parallel implementation and performance optimization of the configuration-interaction method

    Energy Technology Data Exchange (ETDEWEB)

    Shan, H; Williams, S; Johnson, C; McElvain, K; Ormand, WE

    2015-11-20

    The configuration-interaction (CI) method, long a popular approach to describe quantum many-body systems, is cast as a very large sparse matrix eigenpair problem with matrices whose dimension can exceed one billion. Such formulations place high demands on memory capacity and memory bandwidth - - two quantities at a premium today. In this paper, we describe an efficient, scalable implementation, BIGSTICK, which, by factorizing both the basis and the interaction into two levels, can reconstruct the nonzero matrix elements on the fly, reduce the memory requirements by one or two orders of magnitude, and enable researchers to trade reduced resources for increased computational time. We optimize BIGSTICK on two leading HPC platforms - - the Cray XC30 and the IBM Blue Gene/Q. Specifically, we not only develop an empirically-driven load balancing strategy that can evenly distribute the matrix-vector multiplication across 256K threads, we also developed techniques that improve the performance of the Lanczos reorthogonalization. Combined, these optimizations improved performance by 1.3-8× depending on platform and configuration.

  9. 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

  10. Large-dimension configuration-interaction calculations of positron binding to the group-II atoms

    International Nuclear Information System (INIS)

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

    2006-01-01

    The configuration-interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e + Be, e + Mg, e + Ca, and e + Sr. These calculations were carried out in orbital spaces containing about 200 electron and 200 positron orbitals up to l=12. Despite the very large dimensions, the binding energy and annihilation rate converge slowly with l, and the final values do contain an appreciable correction obtained by extrapolating the calculation to the l→∞ limit. The binding energies were 0.00317 hartree for e + Be, 0.0170 hartree for e + Mg, 0.0189 hartree for e + Ca, and 0.0131 hartree for e + Sr

  11. Global characteristics of atomic spectra and their use for the analysis of spectra. IV. Configuration interaction effects

    International Nuclear Information System (INIS)

    Kucas, S.; Jonauskas, V.; Karazija, R.

    1997-01-01

    For pt.III see ibid., vol.52, p.639, 1995. Changes of the moments of atomic spectrum due to configuration interaction (CI), the CI strength, the average shift of the energy of a level due to its interaction with all levels of distant configuration and other global characteristics of CI effects in atoms are systematised and their expressions presented. The results of the calculation of those characteristics for the energy level spectra of the 3s3p 3 + 3s 2 3p3d configurations in Si isoelectronic series, 3p 5 3d N + 3p 6 3d N-2 4p + 3p 6 3d N-2 4f (N = 5, 6, 7, 8) in Cr, Mn, Fe and Co isoelectronic series, ns 2 np N + np N+2 at n = 2 - 5 and N = 2 - 4 in neutral atoms as well as for the characteristic emission spectra corresponding to the 3p 5 3d 9 + 3d 7 4p → 3d 8 transitions as well as for the Auger M 4.3 N 1 N 2.3 spectra in Kr and N 4.5 O 1 O 2.3 in Xe are given and compared with the same characteristics of the more complete experimental spectra. (orig.)

  12. Isotope shift and configuration interaction in U I

    International Nuclear Information System (INIS)

    King, W.H.

    1979-01-01

    Recent calculations by Rajnak and Fred (J. Opt. Soc. Am.; 67:1314 (1977)) show that the transitions studied by Gagne et al (J. Opt. Soc. Am.; 66:1415 (1976)) have upper levels of mixed configurations. The amount of mixing and the probability of mass shifts due to 5f electrons is discussed. (author)

  13. Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

    International Nuclear Information System (INIS)

    Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.

    2016-01-01

    Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.

  14. Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H/sub 2/O in a double-zeta basis

    Energy Technology Data Exchange (ETDEWEB)

    Brown, F B; Shavitt, I; Shepard, R

    1984-03-23

    Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.

  15. Configurable Input Devices for 3D Interaction using Optical Tracking

    NARCIS (Netherlands)

    A.J. van Rhijn (Arjen)

    2007-01-01

    textabstractThree-dimensional interaction with virtual objects is one of the aspects that needs to be addressed in order to increase the usability and usefulness of virtual reality. Human beings have difficulties understanding 3D spatial relationships and manipulating 3D user interfaces, which

  16. Configurable input devices for 3D interaction using optical tracking

    NARCIS (Netherlands)

    Rhijn, van A.J.

    2007-01-01

    Three-dimensional interaction with virtual objects is one of the aspects that needs to be addressed in order to increase the usability and usefulness of virtual reality. Human beings have difficulties understanding 3D spatial relationships and manipulating 3D user interfaces, which require the

  17. An Interaction Measure for Control Configuration Selection for Multivariable Bilinear Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2013-01-01

    are needed to be controlled, are nonlinear and linear models are insufficient to describe the behavior of the processes. The focus of this paper is on the problem of control configuration selection for a class of nonlinear systems which is known as bilinear systems. A gramian-based interaction measure...... for control configuration selection of MIMO bilinear processes is described. In general, most of the results on the control configuration selection, which have been proposed so far, can only support linear systems. The proposed gramian-based interaction measure not only supports bilinear processes but also...

  18. CI Implementation

    DEFF Research Database (Denmark)

    Jørgensen, Frances; Boer, Harry; Laugen, Bjørge Timenes

    2006-01-01

    There are a number of tools available for organizations wishing to measure and subsequently develop Continuous Improvement (CI). In this article, we review and evaluate a well-accepted CI development model, namely the CI Maturity Model (Bessant and Caffyn, 1997), against data collected from the 2nd...... Continuous Improvement Network Survey and a number of empirical cases described in the literature. While the CI Maturity Model suggests that CI maturation ought to be a linear process, the findings in this article suggest that there are feasible alternatives for companies to develop CI capability....

  19. Chemical interactions and configurational disorder in silicate melts

    Directory of Open Access Journals (Sweden)

    G. Ottonello

    2005-06-01

    Full Text Available The Thermodynamics of quasi-chemical and polymeric models are briefly reviewed. It is shown that the two classes are mutually consistent, and that opportune conversion of the existing quasi-chemical parameterization of binary interactions in MO-SiO2 joins to polymeric models may be afforded without substantial loss of precision. It is then shown that polymeric models are extremely useful in deciphering the structural and reactive properties of silicate melts and glasses. They not only allow the Lux-Flood character of the dissolved oxides to be established, but also discriminate subordinate strain energy contributions to the Gibbs free energy of mixing from the dominant chemical interaction terms. This discrimination means that important information on the short-, medium- and long-range periodicity of this class of substances can be retrieved from thermodynamic analysis. Lastly, it is suggested that an important step forward in deciphering the complex topology of the inhomogeneity ranges observed at high SiO2 content can be performed by applying SCMF theory and, particularly, Matsen-Schick spectral analysis, hitherto applied only to rubberlike materials.

  20. Optimizing Sparse Matrix-Multiple Vectors Multiplication for Nuclear Configuration Interaction Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aktulga, Hasan Metin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Buluc, Aydin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2014-08-14

    Obtaining highly accurate predictions on the properties of light atomic nuclei using the configuration interaction (CI) approach requires computing a few extremal Eigen pairs of the many-body nuclear Hamiltonian matrix. In the Many-body Fermion Dynamics for nuclei (MFDn) code, a block Eigen solver is used for this purpose. Due to the large size of the sparse matrices involved, a significant fraction of the time spent on the Eigen value computations is associated with the multiplication of a sparse matrix (and the transpose of that matrix) with multiple vectors (SpMM and SpMM-T). Existing implementations of SpMM and SpMM-T significantly underperform expectations. Thus, in this paper, we present and analyze optimized implementations of SpMM and SpMM-T. We base our implementation on the compressed sparse blocks (CSB) matrix format and target systems with multi-core architectures. We develop a performance model that allows us to understand and estimate the performance characteristics of our SpMM kernel implementations, and demonstrate the efficiency of our implementation on a series of real-world matrices extracted from MFDn. In particular, we obtain 3-4 speedup on the requisite operations over good implementations based on the commonly used compressed sparse row (CSR) matrix format. The improvements in the SpMM kernel suggest we may attain roughly a 40% speed up in the overall execution time of the block Eigen solver used in MFDn.

  1. Configuration-interaction relativistic-many-body-perturbation-theory calculations of photoionization cross sections from quasicontinuum oscillator strengths

    International Nuclear Information System (INIS)

    Savukov, I. M.; Filin, D. V.

    2014-01-01

    Many applications are in need of accurate photoionization cross sections, especially in the case of complex atoms. Configuration-interaction relativistic-many-body-perturbation theory (CI-RMBPT) has been successful in predicting atomic energies, matrix elements between discrete states, and other properties, which is quite promising, but it has not been applied to photoionization problems owing to extra complications arising from continuum states. In this paper a method that will allow the conversion of discrete CI-(R)MPBT oscillator strengths (OS) to photoionization cross sections with minimal modifications of the codes is introduced and CI-RMBPT cross sections of Ne, Ar, Kr, and Xe are calculated. A consistent agreement with experiment is found. RMBPT corrections are particularly significant for Ar, Kr, and Xe and improve agreement with experimental results compared to the particle-hole CI method. As a result, the demonstrated conversion method can be applied to CI-RMBPT photoionization calculations for a large number of multivalence atoms and ions

  2. An Activity-Centric Approach to Configuration Work in Distributed Interaction

    DEFF Research Database (Denmark)

    Houben, Steven

    The widespread introduction of new types of computing devices, such as smartphones, tablet computers, large interactive displays or even wearable devices, has led to setups in which users are interacting with a rich ecology of devices. These new device ecologies have the potential to introduce...... and captures the problems and challenges of distributed interaction. Using both empirical data and related work, I argue that configuration work is composed of: curation work, task resumption lag, mobility work, physical handling and articulation work. Using configuration work as a problem description, I...

  3. Control configuration selection for bilinear systems via generalised Hankel interaction index array

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Tahavori, Maryamsadat

    2015-01-01

    configuration selection. It is well known that a suitable control configuration selection is an important prerequisite for a successful industrial control. In this paper the problem of control configuration selection for multiple-input and multiple-output (MIMO) bilinear processes is addressed. First...... way, an iterative method for solving the generalised Sylvester equation is proposed. The generalised cross-gramian is used to form the generalised Hankel interaction index array. The generalised Hankel interaction index array is used for control configuration selection of MIMO bilinear processes. Most......Decentralised and partially decentralised control strategies are very popular in practice. To come up with a suitable decentralised or partially decentralised control structure, it is important to select the appropriate input and output pairs for control design. This procedure is called control...

  4. Theoretical studies on CH+ ion molecule using configuration interaction method and its spectroscopic properties

    International Nuclear Information System (INIS)

    Machado, F.B.C.

    1985-01-01

    The use of the configuration (CI) method for the calculation of very accurate potential energy curves and dipole moment functions, and then their use in the comprehension of spectroscopic properties of diatomic molecules is presented. The spectroscopic properties of CH + and CD + such as: vibrational levels, spectroscopic constants, averaged dipole moments for all vibrational levels, radiative transition probabilities for emission and absorption, and radiative lifetimes are verificated. (M.J.C.) [pt

  5. Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster–configuration interaction method in the polarizable continuum model

    International Nuclear Information System (INIS)

    Fukuda, Ryoichi; Ehara, Masahiro

    2015-01-01

    The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents

  6. A hybrid configuration interaction treatment based on seniority number and excitation schemes

    International Nuclear Information System (INIS)

    Alcoba, Diego R.; Capuzzi, Pablo; Torre, Alicia; Lain, Luis; Oña, Ofelia B.; Van Raemdonck, Mario; Bultinck, Patrick; Van Neck, Dimitri

    2014-01-01

    We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method

  7. A hybrid configuration interaction treatment based on seniority number and excitation schemes

    Energy Technology Data Exchange (ETDEWEB)

    Alcoba, Diego R.; Capuzzi, Pablo [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644 E-48080 Bilbao (Spain); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina); Van Raemdonck, Mario; Bultinck, Patrick [Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent (Belgium); Van Neck, Dimitri [Center for Molecular Modelling, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2014-12-28

    We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method.

  8. Ci PERMIT

    CERN Multimedia

    Relations with the Host States Service

    1999-01-01

    The Swiss Permanent Mission to the International Organisations at Geneva recalls that only the spouses and children of members of personnel resident in Switzerland and in possession of a legitimation card of types 'B', 'C', 'D' or 'E' issued by the Swiss Federal Department of Foreign Affairs are entitled to benefit from a Ci Permit.The 'demande d'attestation de permis Ci' (request for a Ci permit attestation) can be sent to the Mission only through Personnel Division (Administrative Services, Office 33/1-025).Additional information on access by family members of CERN officials to the Swiss labour market are available to you on the Web site of the Relations with the Host States Service (cf. document entitled 'Employment in Switzerland for spouses and children of CERN officials' dated March 1996).Relations with the Host States Servicehttp://www.cern.ch/relations/Tel. 72848

  9. Ukaegbe, CI

    African Journals Online (AJOL)

    Ukaegbe, CI. Vol 11, No 1-2 (2012) - Articles Postpartum Depression Among Igbo Women In An Urban Mission Hospital, South East Nigeria Abstract. ISSN: 1597-1260. AJOL African Journals Online. HOW TO USE AJOL... for Researchers · for Librarians · for Authors · FAQ's · More about AJOL · AJOL's Partners · Terms and ...

  10. The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods

    DEFF Research Database (Denmark)

    Palmer, Michael H.; Hoffmann, Søren Vrønning; Jones, Nykola C.

    2011-01-01

    The Rydberg states in the vacuum ultraviolet photoabsorption spectrum of 1,2,3-triazole have been measured and analyzed with the aid of comparison to the UV valence photoelectron ionizations and the results of ab initio configuration interaction (CI) calculations. Calculated electronic ionization...... and excitation energies for singlet, triplet valence, and Rydberg states were obtained using multireference multiroot CI procedures with an aug-cc-pVTZ [5s3p3d1f] basis set and a set of Rydberg [4s3p3d3f] functions. Adiabatic excitation energies obtained for several electronic states using coupled...... are the excitations consistent with an f-series....

  11. Higher-order resonant electronic recombination as a manifestation of configuration interaction

    International Nuclear Information System (INIS)

    Beilmann, C; Amaro, P; Tashenov, S; Bekker, H; Harman, Z; Crespo López-Urrutia, J R

    2013-01-01

    Theoretical and experimental investigations of higher-order electron–ion recombination resonances including inter-shell excitations are presented for L-shell ions of Kr with the aim of examining details of atomic structure calculations. The particular importance of electron–electron interaction and configuration mixing effects for these recombination processes enables their use for detailed tests of electron correlation effects. A test of the required level of considered mixing configurations is presented and further experiments involving higher-order recombination channels are motivated. (paper)

  12. Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

    Science.gov (United States)

    Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

    2016-05-01

    A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.

  13. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  14. Nuclear structure calculations in $^{20}$Ne with No-Core Configuration-Interaction model

    OpenAIRE

    Konieczka, Maciej; Satuła, Wojciech

    2016-01-01

    Negative parity states in $^{20}$Ne and Gamow-Teller strength distribution for the ground-state beta-decay of $^{20}$Na are calculated for the very first time using recently developed No-Core Configuration-Interaction model. The approach is based on multi-reference density functional theory involving isospin and angular-momentum projections. Advantages and shortcomings of the method are briefly discussed.

  15. Interaction potentials for multiquark states from instantons and other background gauge field configurations

    International Nuclear Information System (INIS)

    Warner, R.C.; Joshi, G.C.

    1979-01-01

    A simple rule is presented for calculating the contributions to the interaction potentials between constituent particles for a family of multiquark states, due to the presence of a semi-classical gauge field configuration which exists in a single SU(2) subgroup of colour SU(3). In multiquark states beyond the baryon many-body potential terms are found. The static (Wilson loop) limit is sufficient to elucidate the dependence of the potential on the colour structure of the multiquark state

  16. Configuration interaction calculations of positron binding to Be({sup 3}P )

    Energy Technology Data Exchange (ETDEWEB)

    Bromley, M.W.J. [Department of Physics, San Diego State University, San Diego, CA 92182 (United States)]. E-mail: mbromley@physics.sdsu.edu; Mitroy, J. [Faculty of Technology, Charles Darwin University, Darwin, NT 0909 (Australia)]. E-mail: jxm107@rsphysse.anu.edu.au

    2006-06-15

    The configuration interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s{sup 2}2s2p {sup 3}P ) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be{sup +}(2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers.

  17. Threshold and channel interaction in cochlear implant users: evaluation of the tripolar electrode configuration.

    Science.gov (United States)

    Bierer, Julie Arenberg

    2007-03-01

    The efficacy of cochlear implants is limited by spatial and temporal interactions among channels. This study explores the spatially restricted tripolar electrode configuration and compares it to bipolar and monopolar stimulation. Measures of threshold and channel interaction were obtained from nine subjects implanted with the Clarion HiFocus-I electrode array. Stimuli were biphasic pulses delivered at 1020 pulses/s. Threshold increased from monopolar to bipolar to tripolar stimulation and was most variable across channels with the tripolar configuration. Channel interaction, quantified by the shift in threshold between single- and two-channel stimulation, occurred for all three configurations but was largest for the monopolar and simultaneous conditions. The threshold shifts with simultaneous tripolar stimulation were slightly smaller than with bipolar and were not as strongly affected by the timing of the two channel stimulation as was monopolar. The subjects' performances on clinical speech tests were correlated with channel-to-channel variability in tripolar threshold, such that greater variability was related to poorer performance. The data suggest that tripolar channels with high thresholds may reveal cochlear regions of low neuron survival or poor electrode placement.

  18. Deterministic alternatives to the full configuration interaction quantum Monte Carlo method for strongly correlated systems

    Science.gov (United States)

    Tubman, Norm; Whaley, Birgitta

    The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.

  19. High pressure studies of configuration interaction and crystal field effects in Sm2+

    International Nuclear Information System (INIS)

    Shen, Y.; Bray, K.L.

    1998-01-01

    Full text: Divalent rare earth ions are interesting luminescence centres because of the low energy of the excited 4f n-1 5d 1 configuration relative to the 4f n ground configuration. The low energy difference between these two configurations leads to two principle effects which distinguish the luminescence properties of divalent rare earth ions from those of trivalent rare earth ions. First, a significant amount of 5d state mixing into the electronic states of the 4f n configuration occurs and second, the thermal activation barrier to 4f n → 4f n-1 5d 1 crossing is greatly reduced. The first effect introduces opposite parity character into the emitting levels of divalent rare earth ions and acts to shorten lifetimes and increase f-f luminescence intensity, while the second effect acts to enhance thermal quenching of 4f n excited electronic states closest in energy to the 4f n-1 5d 1 configuration. The interaction between the 4f n and 4f n-1 5d 1 configurations and crystal field properties are typically studied by considering the luminescence properties of divalent rare earth ions in a series of host crystals. We are currently developing a new approach, based on high pressure luminescence spectroscopy, for understanding con-figuration interaction and crystal field properties of divalent rare earth ions. The strategy of our approach is to use high pressure as a tool of structural perturbation. By applying hydrostatic pressure to solids, we have an opportunity to continuously vary the nearest neighbour coordination environment of divalent rare earth dopants. Our general goal is to correlate pressure-induced changes in local structure with pressure-induced changes in luminescence properties in an attempt to better understand structure-property-composition relations in solid state luminescent materials. In this paper we present recent results on Sm 2+ in a series of MFCl (M = Sr, Ba, Ca) host lattices. Luminescence spectra and decay properties as a function of

  20. Configurational energies and effective cluster interactions in substitutionally disordered binary alloys

    International Nuclear Information System (INIS)

    Gonis, A.; Zhang, X.h.; Freeman, A.J.; Turchi, P.; Stocks, G.M.; Nicholson, D.M.

    1987-01-01

    The determination of configurational energies in terms of effective cluster interactions in substitutionally disordered alloys from a knowledge of the alloy electronic structure is examined within the methods of concentration waves (CW) and the generalized perturbation method (GPM), and for the first time within the embedded-cluster method (ECM). It is shown that the ECM provides the exact summation to all orders of the effective cluster interaction expansions obtained in the partially renormalized GPM. The connection between the various methods (CW, GPM, and ECM) is discussed and illustrated by means of numerical calculations for model one-dimensional tight-binding (TB) systems and for TB Hamiltonians chosen to describe Pd-V alloys. These calculations, and the formal considerations presented in the body of the paper, show the complete equivalence of converged GPM summations within specific clusters and the ECM. In addition, it is shown that an exact expansion of the configurational energy can be obtained in terms of fully renormalized effective cluster interactions. In principle, these effective cluster interactions can be used in conjunction with statistical models to determine stable ordered structures at low temperatures and alloy phase diagrams

  1. Nanoscale multireference quantum chemistry: full configuration interaction on graphical processing units.

    Science.gov (United States)

    Fales, B Scott; Levine, Benjamin G

    2015-10-13

    Methods based on a full configuration interaction (FCI) expansion in an active space of orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply excited states, and conical intersections in small-to-medium-sized molecules, but these phenomena occur in systems of all sizes. To scale such calculations up to the nanoscale, we have developed an implementation of FCI in which electron repulsion integral transformation and several of the more expensive steps in σ vector formation are performed on graphical processing unit (GPU) hardware. When applied to a 1.7 × 1.4 × 1.4 nm silicon nanoparticle (Si72H64) described with the polarized, all-electron 6-31G** basis set, our implementation can solve for the ground state of the 16-active-electron/16-active-orbital CASCI Hamiltonian (more than 100,000,000 configurations) in 39 min on a single NVidia K40 GPU.

  2. Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

    International Nuclear Information System (INIS)

    Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.

    1992-01-01

    Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation

  3. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

    Vigor, W A; Spencer, J S; Bearpark, M J; Thom, A J W

    2016-03-07

    Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree-Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.

  4. Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo

    Energy Technology Data Exchange (ETDEWEB)

    Vigor, W. A.; Bearpark, M. J. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Spencer, J. S. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thom, A. J. W. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)

    2016-03-07

    Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree–Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.

  5. Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

    Energy Technology Data Exchange (ETDEWEB)

    Schriber, Jeffrey B.; Evangelista, Francesco A. [Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)

    2016-04-28

    We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N{sub 2} with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.

  6. Evaluation of the Stillinger-Weber classical interaction potential for tetragonal semiconductors in nonideal atomic configurations

    International Nuclear Information System (INIS)

    Dodson, B.W.

    1986-01-01

    A classical potential incorporating two- and three-body interaction terms has recently been introduced by Stillinger and Weber (SW) for simulation of the liquefaction transition of silicon. The equilibrium mechanical properties of this potential are determined and found to agree well with experimental values. The potential also seems to be adequate for problems involving computation of defect energies, such as the stability of strained-layer superlattice interfaces. However, inadequate treatment of configurations with low coordination number makes modeling of the epitaxial growth of (111) silicon impossible. Simple modifications of the SW potential form do allow for (111) epitaxial growth, but the earliest stages of growth then become unphysical

  7. 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.

  8. Contextual interactions in grating plaid configurations are explained by natural image statistics and neural modeling

    Directory of Open Access Journals (Sweden)

    Udo Alexander Ernst

    2016-10-01

    Full Text Available Processing natural scenes requires the visual system to integrate local features into global object descriptions. To achieve coherent representations, the human brain uses statistical dependencies to guide weighting of local feature conjunctions. Pairwise interactions among feature detectors in early visual areas may form the early substrate of these local feature bindings. To investigate local interaction structures in visual cortex, we combined psychophysical experiments with computational modeling and natural scene analysis. We first measured contrast thresholds for 2x2 grating patch arrangements (plaids, which differed in spatial frequency composition (low, high or mixed, number of grating patch co-alignments (0, 1 or 2, and inter-patch distances (1° and 2° of visual angle. Contrast thresholds for the different configurations were compared to the prediction of probability summation (PS among detector families tuned to the four retinal positions. For 1° distance the thresholds for all configurations were larger than predicted by PS, indicating inhibitory interactions. For 2° distance, thresholds were significantly lower compared to PS when the plaids were homogeneous in spatial frequency and orientation, but not when spatial frequencies were mixed or there was at least one misalignment. Next, we constructed a neural population model with horizontal laminar structure, which reproduced the detection thresholds after adaptation of connection weights. Consistent with prior work, contextual interactions were medium-range inhibition and long-range, orientation-specific excitation. However, inclusion of orientation-specific, inhibitory interactions between populations with different spatial frequency preferences were crucial for explaining detection thresholds. Finally, for all plaid configurations we computed their likelihood of occurrence in natural images. The likelihoods turned out to be inversely related to the detection thresholds obtained

  9. Large-scale ab initio configuration interaction calculations for light nuclei

    International Nuclear Information System (INIS)

    Maris, Pieter; Potter, Hugh; Vary, James P; Aktulga, H Metin; Ng, Esmond G; Yang Chao; Caprio, Mark A; Çatalyürek, Ümit V; Saule, Erik; Oryspayev, Dossay; Sosonkina, Masha; Zhou Zheng

    2012-01-01

    In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrix eigenvalue problems on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab-initio nuclear structure calculations that can scale to 100,000 cores and more. Finally, we will conclude with some recent results for 12 C including emerging collective phenomena such as rotational band structures using SRG evolved chiral N3LO interactions.

  10. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lara-Castells, M. P. de, E-mail: delara@iff.csic.es; Aguirre, N. F., E-mail: delara@iff.csic.es; Delgado-Barrio, G., E-mail: delara@iff.csic.es; Villarreal, P., E-mail: delara@iff.csic.es [Instituto de Física Fundamental (CSIC), Serrano 123, 28006 Madrid (Spain); Mitrushchenkov, A. O. [Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée (France)

    2015-01-22

    An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

  11. Distinct configurations of protein complexes and biochemical pathways revealed by epistatic interaction network motifs

    LENUS (Irish Health Repository)

    Casey, Fergal

    2011-08-22

    Abstract Background Gene and protein interactions are commonly represented as networks, with the genes or proteins comprising the nodes and the relationship between them as edges. Motifs, or small local configurations of edges and nodes that arise repeatedly, can be used to simplify the interpretation of networks. Results We examined triplet motifs in a network of quantitative epistatic genetic relationships, and found a non-random distribution of particular motif classes. Individual motif classes were found to be associated with different functional properties, suggestive of an underlying biological significance. These associations were apparent not only for motif classes, but for individual positions within the motifs. As expected, NNN (all negative) motifs were strongly associated with previously reported genetic (i.e. synthetic lethal) interactions, while PPP (all positive) motifs were associated with protein complexes. The two other motif classes (NNP: a positive interaction spanned by two negative interactions, and NPP: a negative spanned by two positives) showed very distinct functional associations, with physical interactions dominating for the former but alternative enrichments, typical of biochemical pathways, dominating for the latter. Conclusion We present a model showing how NNP motifs can be used to recognize supportive relationships between protein complexes, while NPP motifs often identify opposing or regulatory behaviour between a gene and an associated pathway. The ability to use motifs to point toward underlying biological organizational themes is likely to be increasingly important as more extensive epistasis mapping projects in higher organisms begin.

  12. Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Thomas, Robert E.; Overy, Catherine; Opalka, Daniel; Alavi, Ali; Knowles, Peter J.; Booth, George H.

    2015-01-01

    Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation

  13. Accelerating nuclear configuration interaction calculations through a preconditioned block iterative eigensolver

    Science.gov (United States)

    Shao, Meiyue; Aktulga, H. Metin; Yang, Chao; Ng, Esmond G.; Maris, Pieter; Vary, James P.

    2018-01-01

    We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. The use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. We also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.

  14. Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

    Science.gov (United States)

    Green, S.

    1972-01-01

    Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

  15. Optical spectroscopy and system–bath interactions in molecular aggregates with full configuration interaction Frenkel exciton model

    Energy Technology Data Exchange (ETDEWEB)

    Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš, E-mail: mancal@karlov.mff.cuni.cz

    2016-12-20

    Highlights: • Standard Frenkel exciton model is extended to include inter-band coupling. • It is formally linked with configuration interaction method of quantum chemistry. • Spectral shifts due to inter-band coupling are found in molecular aggregates. • Effects of peak amplitude redistribution in two-dimensional spectra are found. - Abstract: Standard application of the Frenkel exciton model neglects resonance coupling between collective molecular aggregate states with different number of excitations. These inter-band coupling terms are, however, of the same magnitude as the intra-band coupling between singly excited states. We systematically derive the Frenkel exciton model from quantum chemical considerations, and identify it as a variant of the configuration interaction method. We discuss all non-negligible couplings between collective aggregate states, and provide compact formulae for their calculation. We calculate absorption spectra of molecular aggregate of carotenoids and identify significant band shifts as a result of inter-band coupling. The presence of inter-band coupling terms requires renormalization of the system–bath coupling with respect to standard formulation, but renormalization effects are found to be weak. We present detailed discussion of molecular dimer and calculate its time-resolved two-dimensional Fourier transformed spectra to find weak but noticeable effects of peak amplitude redistribution due to inter-band coupling.

  16. Loop-driven graphical unitary group approach to the electron correlation problem, including configuration interaction energy gradients

    International Nuclear Information System (INIS)

    Brooks, B.R.

    1979-09-01

    The Graphical Unitary Group Approach (GUGA) was cast into an extraordinarily powerful form by restructuring the Hamiltonian in terms of loop types. This restructuring allows the adoption of the loop-driven formulation which illuminates vast numbers of previously unappreciated relationships between otherwise distinct Hamiltonian matrix elements. The theoretical/methodological contributions made here include the development of the loop-driven formula generation algorithm, a solution of the upper walk problem used to develop a loop breakdown algorithm, the restriction of configuration space employed to the multireference interacting space, and the restructuring of the Hamiltonian in terms of loop types. Several other developments are presented and discussed. Among these developments are the use of new segment coefficients, improvements in the loop-driven algorithm, implicit generation of loops wholly within the external space adapted within the framework of the loop-driven methodology, and comparisons of the diagonalization tape method to the direct method. It is also shown how it is possible to implement the GUGA method without the time-consuming full (m 5 ) four-index transformation. A particularly promising new direction presented here involves the use of the GUGA methodology to obtain one-electron and two-electron density matrices. Once these are known, analytical gradients (first derivatives) of the CI potential energy are easily obtained. Several test calculations are examined in detail to illustrate the unique features of the method. Also included is a calculation on the asymmetric 2 1 A' state of SO 2 with 23,613 configurations to demonstrate methods for the diagonalization of very large matrices on a minicomputer. 6 figures, 6 tables

  17. Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions.

    Science.gov (United States)

    Vosmeer, C Ruben; Kooi, Derk P; Capoferri, Luigi; Terpstra, Margreet M; Vermeulen, Nico P E; Geerke, Daan P

    2016-01-01

    Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and standard deviation of error prediction by combining interaction energies of simulations starting from different conformations. Thereby, different parts of protein-ligand conformational space are sampled in parallel simulations. The iterative LIE framework relies on the assumption that separate simulations explore different local parts of phase space, and do not show transitions to other parts of configurational space that are already covered in parallel simulations. In this work, a method is proposed to (automatically) detect such transitions during the simulations that are performed to construct LIE models and to predict binding affinities. Using noise-canceling techniques and splines to fit time series of the raw data for the interaction energies, transitions during simulation between different parts of phase space are identified. Boolean selection criteria are then applied to determine which parts of the interaction energy trajectories are to be used as input for the LIE calculations. Here we show that this filtering approach benefits the predictive quality of our previous CYP 2D6-aryloxypropanolamine LIE model. In addition, an analysis is performed of the gain in computational efficiency that can be obtained from monitoring simulations using the proposed filtering method and by prematurely terminating simulations accordingly.

  18. An open-source framework for analyzing N-electron dynamics. II. Hybrid density functional theory/configuration interaction methodology.

    Science.gov (United States)

    Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe

    2017-10-30

    In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  19. Interaction of ICRF power and edge plasma in Tore Supra ergodic divertor configuration

    International Nuclear Information System (INIS)

    Nguyen, F.; Grosman, A.; Basiuk, V.; Fraboulet, D.; Beaumont, B.; Becoulet, A.; Ghendrih, Ph.; Ladurelle, L.; Meslin, B.

    2000-01-01

    The coupling of ICRF power to plasma is a crucial problem in Tore Supra for high power and long pulse operations and depends greatly on the edge parameters, in particular on the edge density. Conversely, the behaviour of the bulk plasma is related to the edge conditions and the injection of RF power also induces major modifications on the edge plasma. Moreover, the Ergodic Divertor (ED) of Tore Supra imposes a complex configuration at the edge due to the presence of the magnetic perturbation. Several diagnostics are available to study the interaction of ICRF power with the edge plasma: Langmuir probes on the ED modules, infra red (IR) cameras, charge exchange neutral analysers. In minority heating scheme, the edge density is very sensitive to any perturbation in the high recycling regime which is always found in the ED configuration for relevant plasma parameters. Partially detached regimes, with or without inhomogeneities of density and temperature induced by the flux tubes of the laminar layer, are obtained for high resistance coupling values. The coupling is then not very robust and feedback control or antenna automatic matching techniques are developed. In fast wave electron heating scheme with ED, various fast wave absorption mechanisms (minority heating, Mode Conversion, Alfven resonance) are present at the plasma edge due to the large size of the plasma. The ICRF coupling is difficult due to the low fast wave direct electron damping, even with high hydrogen minority scheme. An increase of the injected ICRF power could improve this situation

  20. Interaction of Fast Ions with Global Plasma Modes in the C-2 Field Reversed Configuration Experiment

    Science.gov (United States)

    Smirnov, Artem; Dettrick, Sean; Clary, Ryan; Korepanov, Sergey; Thompson, Matthew; Trask, Erik; Tuszewski, Michel

    2012-10-01

    A high-confinement operating regime [1] with plasma lifetimes significantly exceeding past empirical scaling laws was recently obtained by combining plasma gun edge biasing and tangential Neutral Beam Injection (NBI) in the C-2 field-reversed configuration (FRC) experiment [2, 3]. We present experimental and computational results on the interaction of fast ions with the n=2 rotational and n=1 wobble modes in the C-2 FRC. It is found that the n=2 mode is similar to quadrupole magnetic fields in its detrimental effect on the fast ion transport due to symmetry breaking. The plasma gun generates an inward radial electric field, thus stabilizing the n=2 rotational instability without applying the quadrupole magnetic fields. The resultant FRCs are nearly axisymmetric, which enables fast ion confinement. The NBI further suppresses the n=2 mode, improves the plasma confinement characteristics, and increases the plasma configuration lifetime [4]. The n=1 wobble mode has relatively little effect on the fast ion transport, likely due to the approximate axisymmetry about the displaced plasma column. [4pt] [1] M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012).[0pt] [2] M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010).[0pt] [3] H.Y. Guo et al., Phys. Plasmas 18, 056110 (2011).[0pt] [4] M. Tuszewski et al., Phys. Plasmas 19, 056108 (2012)

  1. An excited-state approach within full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali

    2015-01-01

    We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available

  2. Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces

    International Nuclear Information System (INIS)

    Barbatti, M.; Paier, J.; Lischka, H.

    2004-01-01

    Multireference configuration interaction with singles and doubles (MR-CISD) calculations have been performed for the optimization of conical intersections and stationary points on the ethylene excited-state energy surfaces using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Basis set dependence and the effect of various choices of reference spaces for the MR-CISD calculations have been investigated. The crossing seam between the S 0 and S 1 states has been explored in detail. This seam connects all conical intersections presently known for ethylene. Major emphasis has been laid on the hydrogen-migration path. Starting in the V state of twisted-orthogonal ethylene, a barrierless path to ethylidene was found. The feasibility of ethylidene formation will be important for the explanation of the relative yield of cis and trans H 2 elimination

  3. Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo

    International Nuclear Information System (INIS)

    Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali

    2014-01-01

    Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems

  4. Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

    International Nuclear Information System (INIS)

    Thompson, K.; Martinez, T.J.

    1999-01-01

    We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

  5. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

    Science.gov (United States)

    Scribano, Yohann; Lauvergnat, David M; Benoit, David M

    2010-09-07

    In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.

  6. Neutron star equilibrium configurations within a fully relativistic theory with strong, weak, electromagnetic, and gravitational interactions

    International Nuclear Information System (INIS)

    Belvedere, Riccardo; Pugliese, Daniela; Rueda, Jorge A.; Ruffini, Remo; Xue, She-Sheng

    2012-01-01

    We formulate the equations of equilibrium of neutron stars taking into account strong, weak, electromagnetic, and gravitational interactions within the framework of general relativity. The nuclear interactions are described by the exchange of the σ, ω, and ρ virtual mesons. The equilibrium conditions are given by our recently developed theoretical framework based on the Einstein–Maxwell–Thomas–Fermi equations along with the constancy of the general relativistic Fermi energies of particles, the “Klein potentials”, throughout the configuration. The equations are solved numerically in the case of zero temperatures and for selected parameterizations of the nuclear models. The solutions lead to a new structure of the star: a positively charged core at supranuclear densities surrounded by an electronic distribution of thickness ∼ℏ/(m e c)∼10 2 ℏ/(m π c) of opposite charge, as well as a neutral crust at lower densities. Inside the core there is a Coulomb potential well of depth ∼m π c 2 /e. The constancy of the Klein potentials in the transition from the core to the crust, imposes the presence of an overcritical electric field ∼(m π /m e ) 2 E c , the critical field being E c =m e 2 c 3 /(eℏ). The electron chemical potential and the density decrease, in the boundary interface, until values μ e crust e core and ρ crust core . For each central density, an entire family of core–crust interface boundaries and, correspondingly, an entire family of crusts with different mass and thickness, exist. The configuration with ρ crust =ρ drip ∼4.3×10 11 gcm −3 separates neutron stars with and without inner crust. We present here the novel neutron star mass–radius for the especial case ρ crust =ρ drip and compare and contrast it with the one obtained from the traditional Tolman–Oppenheimer–Volkoff treatment.

  7. Evaluation of Early Ground Control Station Configurations for Interacting with a UAS Traffic Management (UTM) System

    Science.gov (United States)

    Dao, Arik-Quang V.; Martin, Lynne; Mohlenbrink, Christoph; Bienert, Nancy; Wolte, Cynthia; Gomez, Ashley; Claudatos, Lauren; Mercer, Joey

    2017-01-01

    The purpose of this paper is to report on a human factors evaluation of ground control station design concepts for interacting with an unmanned traffic management system. The data collected for this paper comes from recent field tests for NASA's Unmanned Traffic Management (UTM) project, and covers the following topics; workload, situation awareness, as well as flight crew communication, coordination, and procedures. The goal of this evaluation was to determine if the various software implementations for interacting with the UTM system can be described and classified into design concepts to provide guidance for the development of future UTM interfaces. We begin with a brief description of NASA's UTM project, followed by a description of the test range configuration related to a second development phase. We identified (post hoc) two classes in which the ground control stations could be grouped. This grouping was based on level of display integration. The analysis was exploratory and informal. It was conducted to compare ground stations across those two classes and against the aforementioned topics. Herein, we discuss the results.

  8. Rabi like angular splitting in Surface Plasmon Polariton - Exciton interaction in ATR configuration

    Science.gov (United States)

    Hassan, Heba; Abdallah, T.; Negm, S.; Talaat, H.

    2018-05-01

    We have studied the coupling of propagating Surface Plasmon Polaritons (SPP) on silver films and excitons in CdS quantum dots (QDs). We employed the Kretschmann-Raether configuration of the attenuated total reflection (ATR) to propagate the SPP on silver film of thickness 47.5 nm at three different wavelengths. The CdS QD have been chemically synthesized with particular size such that its exciton of energy would resonate with SPP. High resolution transmission electron microscopy (HRTEM) and scan tunneling microscopy (STM) were used to measure the corresponding QDs size and confirm its shape. Further confirmation of the size has been performed by the effective mass approximation (EMA) model utilizing the band gap of the prepared QDs. The band gaps have been measured through UV-vis absorption spectra as well as scan tunneling spectroscopy (STS). The coupling has been observed as two branching dips in the ATR spectra indicating Rabi like splitting. To the best of our knowledge, this is the first time that Rabi interaction is directly observed in an ATR angular spectra. This observation is attributed to the use a high resolution angular scan (±0.005°), in addition to the Doppler width of the laser line as well as the energy distribution of the excitons. The effect of three different linker molecules (TOPO, HDA), (Pyridine) and (Tri-butylamine) as surface ligands, on SPP-Exciton interaction has been examined.

  9. Magnetization reversal in magnetic dot arrays: Nearest-neighbor interactions and global configurational anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Van de Wiele, Ben [Department of Electrical Energy, Systems and Automation, Ghent University, Technologiepark 913, B-9052 Ghent-Zwijnaarde (Belgium); Fin, Samuele [Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, 44122 Ferrara (Italy); Pancaldi, Matteo [CIC nanoGUNE, E-20018 Donostia-San Sebastian (Spain); Vavassori, Paolo [CIC nanoGUNE, E-20018 Donostia-San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48013 Bilbao (Spain); Sarella, Anandakumar [Physics Department, Mount Holyoke College, 211 Kendade, 50 College St., South Hadley, Massachusetts 01075 (United States); Bisero, Diego [Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, 44122 Ferrara (Italy); CNISM, Unità di Ferrara, 44122 Ferrara (Italy)

    2016-05-28

    Various proposals for future magnetic memories, data processing devices, and sensors rely on a precise control of the magnetization ground state and magnetization reversal process in periodically patterned media. In finite dot arrays, such control is hampered by the magnetostatic interactions between the nanomagnets, leading to the non-uniform magnetization state distributions throughout the sample while reversing. In this paper, we evidence how during reversal typical geometric arrangements of dots in an identical magnetization state appear that originate in the dominance of either Global Configurational Anisotropy or Nearest-Neighbor Magnetostatic interactions, which depends on the fields at which the magnetization reversal sets in. Based on our findings, we propose design rules to obtain the uniform magnetization state distributions throughout the array, and also suggest future research directions to achieve non-uniform state distributions of interest, e.g., when aiming at guiding spin wave edge-modes through dot arrays. Our insights are based on the Magneto-Optical Kerr Effect and Magnetic Force Microscopy measurements as well as the extensive micromagnetic simulations.

  10. Comparison of fully internally and strongly contracted multireference configuration interaction procedures

    Science.gov (United States)

    Sivalingam, Kantharuban; Krupicka, Martin; Auer, Alexander A.; Neese, Frank

    2016-08-01

    Multireference (MR) methods occupy an important class of approaches in quantum chemistry. In many instances, for example, in studying complex magnetic properties of transition metal complexes, they are actually the only physically satisfactory choice. In traditional MR approaches, single and double excitations are performed with respect to all reference configurations (or configuration state functions, CSFs), which leads to an explosive increase of computational cost for larger reference spaces. This can be avoided by the internal contraction scheme proposed by Meyer and Siegbahn, which effectively reduces the number of wavefunction parameters to their single-reference counterpart. The "fully internally contracted" scheme (FIC) is well known from the popular CASPT2 approach. An even shorter expansion of the wavefunction is possible with the "strong contraction" (SC) scheme proposed by Angeli and Malrieu in their NEVPT2 approach. Promising multireference configuration interaction formulations (MRCI) employing internal contraction and strong contraction have been reported by several authors. In this work, we report on the implementation of the FIC-MRCI and SC-MRCI methodologies, using a computer assisted implementation strategy. The methods are benchmarked against the traditional uncontracted MRCI approach for ground and excited states of small molecules (N2, O2, CO, CO+, OH, CH, and CN). For ground states, the comparison includes the "partially internally contracted" MRCI based on the Celani-Werner ansatz (PC-MRCI). For the three contraction schemes, the average errors range from 2% to 6% of the uncontracted MRCI correlation energies. Excitation energies are reproduced with ˜0.2 eV accuracy. In most cases, the agreement is better than 0.2 eV, even in cases with very large differential correlation contributions as exemplified for the d-d and ligand-to-metal charge transfer transitions of a Cu [NH 3 ] 4 2 + model complex. The benchmark is supplemented with the

  11. Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

    Science.gov (United States)

    Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

    2017-08-01

    Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

  12. Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method

    Directory of Open Access Journals (Sweden)

    Takeshi Sato

    2018-03-01

    Full Text Available We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS method [Phys. Rev. A, 74, 043420 (2006], one of the powerful ab initio methods to investigate electron dynamics in atoms and molecules subject to an external laser field. In the present formulation, we derive the equations of motion (EOMs in the velocity gauge using gauge-transformed time-dependent, not fixed, orbitals that are equivalent to the conventional EOMs in the length gauge using fixed orbitals. The new velocity-gauge EOMs avoid the use of the length-gauge dipole operator, which diverges at large distance, and allows us to exploit computational advantages of the velocity-gauge treatment over the length-gauge one, e.g., a faster convergence in simulations with intense and long-wavelength lasers, and the feasibility of exterior complex scaling as an absorbing boundary. The reformulated TDCIS method is applied to an exactly solvable model of one-dimensional helium atom in an intense laser field to numerically demonstrate the gauge invariance. We also discuss the consistent method for evaluating the time derivative of an observable, which is relevant, e.g., in simulating high-harmonic generation.

  13. A deterministic alternative to the full configuration interaction quantum Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)

    2016-07-28

    Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.

  14. Relativistic configuration interaction calculation on the ground and excited states of iridium monoxide

    International Nuclear Information System (INIS)

    Suo, Bingbing; Yu, Yan-Mei; Han, Huixian

    2015-01-01

    We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths

  15. Tensor representation techniques for full configuration interaction: A Fock space approach using the canonical product format.

    Science.gov (United States)

    Böhm, Karl-Heinz; Auer, Alexander A; Espig, Mike

    2016-06-28

    In this proof-of-principle study, we apply tensor decomposition techniques to the Full Configuration Interaction (FCI) wavefunction in order to approximate the wavefunction parameters efficiently and to reduce the overall computational effort. For this purpose, the wavefunction ansatz is formulated in an occupation number vector representation that ensures antisymmetry. If the canonical product format tensor decomposition is then applied, the Hamiltonian and the wavefunction can be cast into a multilinear product form. As a consequence, the number of wavefunction parameters does not scale to the power of the number of particles (or orbitals) but depends on the rank of the approximation and linearly on the number of particles. The degree of approximation can be controlled by a single threshold for the rank reduction procedure required in the algorithm. We demonstrate that using this approximation, the FCI Hamiltonian matrix can be stored with N(5) scaling. The error of the approximation that is introduced is below Millihartree for a threshold of ϵ = 10(-4) and no convergence problems are observed solving the FCI equations iteratively in the new format. While promising conceptually, all effort of the algorithm is shifted to the required rank reduction procedure after the contraction of the Hamiltonian with the coefficient tensor. At the current state, this crucial step is the bottleneck of our approach and even for an optimistic estimate, the algorithm scales beyond N(10) and future work has to be directed towards reduction-free algorithms.

  16. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

    Science.gov (United States)

    Bytautas, Laimutis; Henderson, Thomas M; Jiménez-Hoyos, Carlos A; Ellis, Jason K; Scuseria, Gustavo E

    2011-07-28

    We explore the concept of seniority number (defined as the number of unpaired electrons in a determinant) when applied to the problem of electron correlation in atomic and molecular systems. Although seniority is a good quantum number only for certain model Hamiltonians (such as the pairing Hamiltonian), we show that it provides a useful partitioning of the electronic full configuration interaction (FCI) wave function into rapidly convergent Hilbert subspaces whose weight diminishes as its seniority number increases. The primary focus of this study is the adequate description of static correlation effects. The examples considered are the ground states of the helium, beryllium, and neon atoms, the symmetric dissociation of the N(2) and CO(2) molecules, as well as the symmetric dissociation of an H(8) hydrogen chain. It is found that the symmetry constraints that are normally placed on the spatial orbitals greatly affect the convergence rate of the FCI expansion. The energy relevance of the seniority zero sector (determinants with all paired electrons) increases dramatically if orbitals of broken spatial symmetry (as those commonly used for Hubbard Hamiltonian studies) are allowed in the wave function construction. © 2011 American Institute of Physics

  17. Competition between intermolecular interaction and configuration entropy as the structure-determining factor for inclusion compounds

    Energy Technology Data Exchange (ETDEWEB)

    Subbotin, O.; Belosludov, V.; Adamova, T. [Russian Academy of Science, Novosibirsk (Russian Federation). Nikolaev Inst. of Inorganic Chemistry; Belosludov, R.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research; Kudoh, J.I. [Tohoku Univ., Aoba-ku, Sendai (Japan). Center for Northeast Asia Studies

    2008-07-01

    This paper presented a newly developed method to accurately predict the thermodynamic properties of clathrate hydrates, particularly their structural phase transitions under pressure. The method is based on the theory of Van-der-Waals and Platteeuw with some modifications that include the influence of guest molecules on the host lattice. The model was used to explain the exception from the established rule that small guest molecules form structure s1 and large molecules form structure s2 hydrates. In this study, the thermodynamic properties of argon (Ar) hydrate and methane hydrate, each in both cubic structure s1 and s2 were modelled. The model showed that two competing factors play a role in the formation of inclusions, notably the intermolecular interaction of guest molecules with water molecules, and the configuration entropy. Competition of these 2 factors determines the structure of hydrate formed at different pressures. The model provides an accurate description of the thermodynamic properties of gas hydrates and how they behave under pressure. For the argon hydrates, the structural phase transition from structure s2 to s1 at high pressure was predicted, while methane hydrates were predicted to be metastable in the s2 structure. The model can be used for other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. 17 refs., 5 figs.

  18. Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.

    Science.gov (United States)

    Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi

    2013-07-28

    We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.

  19. Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2016-04-21

    An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

  20. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

    DEFF Research Database (Denmark)

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

    2008-01-01

    Time-dependent density functional theory (TD-DFT) and DFT-based multireference configuration interaction (DFT/MRCI) calculations are reported for a recently proposed benchmark set of 28 medium-sized organic molecules. Vertical excitation energies, oscillator strengths, and excited-state dipole...

  1. Criticality in the configuration-mixed interacting boson model: (1) U(5)-Q(χ)Q(χ) mixing

    International Nuclear Information System (INIS)

    Hellemans, V.; Van Isacker, P.; De Baerdemacker, S.; Heyde, K.

    2007-01-01

    The case of U(5)-Q(χ)Q(χ) mixing in the configuration-mixed interacting boson model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively

  2. Large-scale parallel configuration interaction. I. Nonrelativisticand scalar-relativistic general active space implementationwith application to (Rb-Ba)+

    DEFF Research Database (Denmark)

    Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo

    2008-01-01

    We present a parallel implementation of a string-driven general active space configuration interaction program for nonrelativistic and scalar-relativistic electronic-structure calculations. The code has been modularly incorporated in the DIRAC quantum chemistry program package. The implementation...

  3. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

    Science.gov (United States)

    Klinkusch, Stefan; Tremblay, Jean Christophe

    2016-05-14

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

  4. Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

    Energy Technology Data Exchange (ETDEWEB)

    Klinkusch, Stefan; Tremblay, Jean Christophe [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)

    2016-05-14

    In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

  5. An atomistic geometrical model of the B-DNA configuration for DNA-radiation interaction simulations

    Science.gov (United States)

    Bernal, M. A.; Sikansi, D.; Cavalcante, F.; Incerti, S.; Champion, C.; Ivanchenko, V.; Francis, Z.

    2013-12-01

    In this paper, an atomistic geometrical model for the B-DNA configuration is explained. This model accounts for five organization levels of the DNA, up to the 30 nm chromatin fiber. However, fragments of this fiber can be used to construct the whole genome. The algorithm developed in this work is capable to determine which is the closest atom with respect to an arbitrary point in space. It can be used in any application in which a DNA geometrical model is needed, for instance, in investigations related to the effects of ionizing radiations on the human genetic material. Successful consistency checks were carried out to test the proposed model. Catalogue identifier: AEPZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPZ_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1245 No. of bytes in distributed program, including test data, etc.: 6574 Distribution format: tar.gz Programming language: FORTRAN. Computer: Any. Operating system: Multi-platform. RAM: 2 Gb Classification: 3. Nature of problem: The Monte Carlo method is used to simulate the interaction of ionizing radiation with the human genetic material in order to determine DNA damage yields per unit absorbed dose. To accomplish this task, an algorithm to determine if a given energy deposition lies within a given target is needed. This target can be an atom or any other structure of the genetic material. Solution method: This is a stand-alone subroutine describing an atomic-resolution geometrical model of the B-DNA configuration. It is able to determine the closest atom to an arbitrary point in space. This model accounts for five organization levels of the human genetic material, from the nucleotide pair up to the 30 nm chromatin fiber. This subroutine carries out a series of coordinate transformations

  6. Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions

    International Nuclear Information System (INIS)

    Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.

    2012-01-01

    Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA

  7. Light-matter interaction in the strong coupling regime: configurations, conditions, and applications.

    Science.gov (United States)

    Dovzhenko, D S; Ryabchuk, S V; Rakovich, Yu P; Nabiev, I R

    2018-02-22

    Resonance interaction between a molecular transition and a confined electromagnetic field can reach the coupling regime where coherent exchange of energy between light and matter becomes reversible. In this case, two new hybrid states separated in energy are formed instead of independent eigenstates, which is known as Rabi splitting. This modification of the energy spectra of the system offers new possibilities for controlled impact on various fundamental properties of coupled matter (such as the rate of chemical reactions and the conductivity of organic semiconductors). To date, the strong coupling regime has been demonstrated in many configurations under different ambient conditions. However, there is still no comprehensive approach to determining parameters for achieving the strong coupling regime for a wide range of practical applications. In this review, a detailed analysis of various systems and corresponding conditions for reaching strong coupling is carried out and their advantages and disadvantages, as well as the prospects for application, are considered. The review also summarizes recent experiments in which the strong coupling regime has led to new interesting results, such as the possibility of collective strong coupling between X-rays and matter excitation in a periodic array of Fe isotopes, which extends the applications of quantum optics; a strong amplification of the Raman scattering signal from a coupled system, which can be used in surface-enhanced and tip-enhanced Raman spectroscopy; and more efficient second-harmonic generation from the low polaritonic state, which is promising for nonlinear optics. The results reviewed demonstrate great potential for further practical applications of strong coupling in the fields of photonics (low-threshold lasers), quantum communications (switches), and biophysics (molecular fingerprinting).

  8. Gamow-Teller response in the configuration space of a density-functional-theory-rooted no-core configuration-interaction model

    Science.gov (United States)

    Konieczka, M.; Kortelainen, M.; Satuła, W.

    2018-03-01

    Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics. Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational symmetries and can be applied to calculate both the nuclear spectra and transition rates in atomic nuclei, irrespectively of their mass and particle-number parity. Methods: The DFT-NCCI calculation proceeds as follows: First, one builds a configuration space by computing relevant, for a given physical problem, (multi)particle-(multi)hole Slater determinants. Next, one applies the isospin and angular-momentum projections and performs the isospin and K mixing in order to construct a model space composed of linearly dependent states of good angular momentum. Eventually, one mixes the projected states by solving the Hill-Wheeler-Griffin equation. Results: The method is applied to compute the GT strength distribution in selected N ≈Z nuclei including the p -shell 8Li and 8Be nuclei and the s d -shell well-deformed nucleus 24Mg. In order to demonstrate a flexibility of the approach we present also a calculation of the superallowed GT β decay in doubly-magic spherical 100Sn and the low-spin spectrum in 100In. Conclusions: It is demonstrated that the DFT-NCCI model is capable of capturing the GT response satisfactorily well by using a relatively small configuration space, exhausting simultaneously the GT sum rule. The model, due to its flexibility and broad range of applicability, may

  9. Fish-robot interactions in a free-swimming environment: Effects of speed and configuration of robots on live fish

    Science.gov (United States)

    Butail, Sachit; Polverino, Giovanni; Phamduy, Paul; Del Sette, Fausto; Porfiri, Maurizio

    2014-03-01

    We explore fish-robot interactions in a comprehensive set of experiments designed to highlight the effects of speed and configuration of bioinspired robots on live zebrafish. The robot design and movement is inspired by salient features of attraction in zebrafish and includes enhanced coloration, aspect ratio of a fertile female, and carangiform/subcarangiformlocomotion. The robots are autonomously controlled to swim in circular trajectories in the presence of live fish. Our results indicate that robot configuration significantly affects both the fish distance to the robots and the time spent near them.

  10. Mixing of the lowest-lying qqq configurations with JP =1/2- in different hyperfine interaction models

    Science.gov (United States)

    Chen, Jia; An, Chunsheng; Chen, Hong

    2018-02-01

    We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)

  11. Configuration Management

    International Nuclear Information System (INIS)

    Morcos, A.; Taylor, H. S.

    1989-01-01

    This paper will briefly discuss the reason for and content of configuration management both for new plants and, when adapted, for older plants. It will then address three types of activities a utility may undertake as part of a nuclear CAM program and with which Sargent and Leyden has been actively involved. The first activity is a methodology for preparing design-basis documentation. The second is the identification of essential data required to be kept by the utility in support of the operation of a nuclear plant. The third activity is a computerized classification system of plant components, allowing ready identification of plant functional and physical characteristics. Plant configuration documentation describes plant components, the ways they arranged to interact, and the ways they are enabled to interact. Configuration management, on the other hand, is more than the control of such documentation. It is a dynamic process for ensuring that a plant configuration meets all relevant requirements for safety and economy, even while the configuration changes and even while the requirements change. Configuration management for a nuclear plant is so complex that it must be implemented in phases and modules. It takes advantage of and integrates existing programs. Managing complexity and streamlining the change process become important additional objectives of configuration management. The example activities fulfill essential goals of an overall CAM program: definition of design baseline, definition of essential plant data, and classification of plant components

  12. Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene

    Science.gov (United States)

    Kleinschmidt, Martin; Marian, Christel M.; Waletzke, Mirko; Grimme, Stefan

    2009-01-01

    We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-β-carotenes (n =3, 5, 7, 9) and β-carotene (n =11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The B1u+ state constitutes the S1 state in the vertical absorption spectrum of mini-3-β-carotene but switches order with the 2 A1g- state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the B1u+ and B1u- states is observed whereas the 3 A1g- state is found to remain energetically above the optically bright B1u+ state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-β-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are presented. For β-carotene, where these transition

  13. Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.

    Science.gov (United States)

    Kleinschmidt, Martin; Marian, Christel M; Waletzke, Mirko; Grimme, Stefan

    2009-01-28

    We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-beta-carotenes (n=3, 5, 7, 9) and beta-carotene (n=11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The (1)B(u) (+) state constitutes the S(1) state in the vertical absorption spectrum of mini-3-beta-carotene but switches order with the 2 (1)A(g) (-) state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the (1)B(u) (+) and (1)B(u) (-) states is observed whereas the 3 (1)A(g) (-) state is found to remain energetically above the optically bright (1)B(u) (+) state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-beta-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are

  14. Critical comparison between equation of motion-Green's function methods and configuration interaction methods: analysis of methods and applications

    International Nuclear Information System (INIS)

    Freed, K.F.; Herman, M.F.; Yeager, D.L.

    1980-01-01

    A description is provided of the common conceptual origins of many-body equations of motion and Green's function methods in Liouville operator formulations of the quantum mechanics of atomic and molecular electronic structure. Numerical evidence is provided to show the inadequacies of the traditional strictly perturbative approaches to these methods. Nonperturbative methods are introduced by analogy with techniques developed for handling large configuration interaction calculations and by evaluating individual matrix elements to higher accuracy. The important role of higher excitations is exhibited by the numerical calculations, and explicit comparisons are made between converged equations of motion and configuration interaction calculations for systems where a fundamental theorem requires the equality of the energy differences produced by these different approaches. (Auth.)

  15. The role of Rydberg and continuum levels in computing high harmonic generation spectra of the hydrogen atom using time-dependent configuration interaction

    International Nuclear Information System (INIS)

    Luppi, Eleonora; Head-Gordon, Martin

    2013-01-01

    We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model

  16. Patterns in the Pythagorean Configuration and Some Extensions: The Power of Interactive Geometry Software

    Science.gov (United States)

    Contreras, José

    2015-01-01

    In this paper I describe classroom experiences with pre-service secondary mathematics teachers (PSMTs) investigating and extending patterns embedded in the Pythagorean configuration. This geometric figure is a fruitful source of mathematical tasks to help students, including PSMTs, further develop habits of mind such as visualization,…

  17. Simulation of Molten Core-Concrete Interaction in oxide/metal stratified configuration with the TOLBIAC-ICB code

    International Nuclear Information System (INIS)

    Tourniaire, B.; Spindler, B.

    2005-01-01

    The frame of this work is the validation of the TOLBIAC-ICB code which is devoted to the simulation of Molten Core-Concrete Interaction (MCCI) for reactor safety analysis. Attention focuses here on the validation of TOLBIAC-ICB in configurations expected to be representative of the long term phase of MCCI i.e. during an interaction between an oxide/metal stratified corium melt and a concrete structure. Up to now the BETA tests performed at the Forschungszentrum Karlsruhe (FzK) are the only tests available to study such kind of interaction. The BETA tests are first described and the operating conditions are reminded. The TOLBIAC-ICB code is then briefly described, with emphasis on the models used for stratified configurations. The results of the simulations are discussed. A sensitivity study is also performed with the power generated in the oxide layer instead of the metal layer as in the test. This last calculation shows that the large axial ablation observed in the tests is probably due to the peculiar configuration of the test with input power in the bottom metal layer. Since in the reactor case the residual power would be mainly concentrated in the upper oxide layer, the conclusions of the BETA tests for the reactor applications, in term of axial ablation, must be derived with caution. (author)

  18. Ab initio configuration interaction study on the energetics and electronic structure of the 1-52Σ+ and 1-32Π states of CS+

    International Nuclear Information System (INIS)

    Honjou, Nobumitsu

    2006-01-01

    The energetics and electronic structure of the 1-5 2 Σ + and 1-3 2 Π states of CS + at and around the equilibrium internuclear distance R e for the CS X 1 Σ + state are studied by carrying out ab initio configuration interaction (CI) calculations. The spectroscopic constants of T e , ω e , and R e for the 1-4 2 Σ + , 1 2 Π, and 3 2 Π states are evaluated from the CI potential energy curves (PECs). The avoided crossing between the 2-3 2 Σ + PECs causes the 3 2 Σ + minimum and explains the observed high intensities for the photoionization from the CS X 1 Σ + state to both the 2-3 2 Σ + states. The avoided crossing between the 3-4 2 Σ + PECs produces the 3 2 Σ + maximum and 4 2 Σ + well minimum. The avoided crossing between the 2-3 2 Π PECs results in the 3 2 Π minimum and a small minimum spacing (0.14 eV) between the PECs

  19. Nanomechanics modeling of carbon nanotubes interacting with surfaces in various configurations

    Science.gov (United States)

    Wu, Yu-Chiao

    Carbon nanotubes (CNTs) have been widely used as potential components in reported nanoelectromechanical (NEM) devices due to their excellent mechanical and electrical properties. This thesis models the experiments by the continuum mechanics in two distinct scenarios. In the first situation, measurements are made of CNT configurations after manipulations. Modeling is then used to determine the interfacial properties during the manipulation which led to the observed configuration. This technique is used to determine the shear stress between a SWNT bundle and other materials. During manipulation, a SWNT bundle slipped on two micro-cantilevers. According to the slack due to the slippage after testing and the device configuration, the shear stress between a SWNT bundle and other materials can be determined. In another model, the work of adhesion was determined on two accidentally fabricated devices. Through the configuration of two SWNT adhered bundles and the force-distance curves measured by an atomic force microscope (AFM), modeling was used to determine the work of adhesion between two bundles and the shear stress at the SWNT-substrate interface. In the second situation, modeling is used in a more traditional fashion to make theoretical predictions as to how a device will operate. Using this technique, the actuation mechanism of a single-trench SWNT-based switch was investigated. During the actuation, the deflection-induced tension causes the SWNT bundle to slip on both platforms and to be partially peeled from two side recessed electrodes. These effects produce a slack which reduces the threshold voltages subsequent to the first actuation. The result shows excellent agreement between the theory and the measurement. Furthermore, the operation of a double-trenched SWNT-based switch was investigated. A slack is produced in the 1st actuated trench region by the slip and peeling effects. This slack reduces the 2nd actuation voltage in the neighbor trench. Finally, the

  20. Exposições sobre Comunicação Humana em museus interativos de ciências Exhibitions about Human Communication in interactive science museums

    Directory of Open Access Journals (Sweden)

    Tainá Soares Ferreira

    2012-03-01

    Full Text Available OBJETIVOS: Investigar a existência de exposições ou exibições sobre temas relacionados à Comunicação Humana em museus interativos de ciências nacionais e internacionais e analisar o conteúdo para verificar quais são os assuntos, relacionados à área de Fonoaudiologia, abordados nos museus. MÉTODOS: Análise dos sites de 40 museus de ciência e/ou tecnologia internacionais e 20 nacionais para identificação de exposições ou exibições relacionadas ao tema "Comunicação Humana". RESULTADOS: A maioria dos museus pesquisados possui exposições ou exibições relacionadas ao tema Comunicação Humana. Dentre os nacionais apenas quatro possuem uma exposição inteira relacionada ao tema e dentre os internacionais treze possuem exposições inteiras. A quantidade de exibições internacionais é maior que a encontrada nos nacionais, e a qualidade do material também diverge. A maioria dos museus trata da acústica e em segundo lugar da recepção da mensagem pela audição e fala menos sobre produção da mensagem, linguagem, e anatomia e fisiologia da voz. CONCLUSÃO: Os museus de ciência abordam as ciências básicas e por esse motivo a acústica é muito explorada. Foram encontradas muitas exibições sobre temas relacionadas à Comunicação Humana que possibilitam aos indivíduos conhecer o funcionamento do corpo humano, despertando a curiosidade em relação ao tema abordado. Como os museus são instituições de divulgação científica e educação informal que colaboram para a alfabetização científica da população a Fonoaudiologia pode aproveitar seus espaços para divulgação de suas pesquisas e de seu conhecimento sobre a Comunicação Humana.PURPOSE: To investigate the existence of exhibitions and displays on topics related to Human Communication in national and international interactive science museums, and analyze the content to determine what are the issues related to Speech-Language Pathology and Audiology

  1. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules

    International Nuclear Information System (INIS)

    Fink, R.F.; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B.

    2008-01-01

    We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method

  2. Vortex configuration and vortex-vortex interaction in nano-structured superconductors

    International Nuclear Information System (INIS)

    Kato, Masaru; Niwa, Yuhei; Suematsu, Hisataka; Ishida, Takekazu

    2012-01-01

    We study the vortex structures and quasi-particle structures in nano-structured superconductors. We used the Bogoliubov-de Gennes equation and the finite element method and obtained stable magnetic flux structures and the quasi-particle states. We found the vortex configurations are affected by the interference of the quasi-particle bound states around the vortices. In order to clarify the interference between the quasi-particle wave-functions around two vortices we have developed a numerical method using the elliptic coordinates and the Mathieu functions. We apply this method to two singly quantized vortex state in a conventional s-wave superconductor and a pair of half-quantum vortices in a chiral p-wave superconductor.

  3. Ab initio configuration interaction description of excitation energy transfer between closely packed molecules

    Energy Technology Data Exchange (ETDEWEB)

    Fink, R.F. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)], E-mail: reinhold.fink@rub.de; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)

    2008-01-29

    We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method.

  4. The Relationship Between Spatial Configuration and Social Interaction in High-Rise Flats: A Case Study On The Jatinegara Barat in Jakarta.

    Directory of Open Access Journals (Sweden)

    Ridwana Rifan

    2018-01-01

    The results of this study indicate that: (1 the relationship of spatial configuration to social interaction level in Jatinegara Barat flats can be positive or negative. (2 Positive relationships are found on the1st and 2ndfloor areas. High configuration values with high interaction levels are found in shared spaces on the 1st and 2nd floors with characteristics such as open space, large space, and availability of interaction supporting elements, while low configuration values with low interaction levels are found in more confined spaces such as private spaces and narrow corridors. (3 Negative relationships are found in the corridor and shared space in front of the elevator on each typical floors. Shared space in front of the elevator that has high spatial configuration value with large area show a low level of social interaction. While corridor with lower configuration value with the narrow area but have supporting elements such as chairs, mats, and shops have a higher level of social interaction. (4 This study shows that in the case of the relationship between spatial configuration and social interaction, availability of interaction supporting elements has greater influence rather than any other spatial factors.

  5. Simulations of two sedimenting-interacting spheres with different sizes and initial configurations using immersed boundary method

    Science.gov (United States)

    Liao, Chuan-Chieh; Hsiao, Wen-Wei; Lin, Ting-Yu; Lin, Chao-An

    2015-06-01

    Numerical investigations are carried out for the drafting, kissing and tumbling (DKT) phenomenon of two freely falling spheres within a long container by using an immersed-boundary method. The method is first validated with flows induced by a sphere settling under gravity in a small container for which experimental data are available. The hydrodynamic interactions of two spheres are then studied with different sizes and initial configurations. When a regular sphere is placed below the larger one, the duration of kissing decreases in pace with the increase in diameter ratio. On the other hand, the time duration of the kissing stage increases in tandem with the increase in diameter ratio as the large sphere is placed below the regular one, and there is no DKT interactions beyond threshold diameter ratio. Also, the gap between homogeneous spheres remains constant at the terminal velocity, whereas the gaps between the inhomogeneous spheres increase due to the differential terminal velocity.

  6. The ionic states of iodobenzene studied by photoionization and ab initio configuration interaction and DFT computations

    International Nuclear Information System (INIS)

    Palmer, Michael H.; Ridley, Trevor; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; Simone, Monica de; Grazioli, Cesare; Biczysko, Malgorzata; Baiardi, Alberto

    2015-01-01

    New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X 2 B 1

  7. Interactive ultrasonic field simulations for complex non-destructive testing configurations

    International Nuclear Information System (INIS)

    Chouh, Hamza

    2016-01-01

    In order to fulfill increasing reliability and safety requirements, non-destructive testing techniques are constantly evolving and so does their complexity. Consequently, simulation is an essential part of their design. We developed a tool for the simulation of the ultrasonic field radiated by any planar probes into non-destructive testing configurations involving meshed geometries without prominent edges, isotropic and anisotropic, homogeneous and heterogeneous materials, and wave trajectories that can include reflections and transmissions. We approximate the ultrasonic wave fronts by using polynomial interpolators that are local to ultrasonic ray pencils. They are obtained using a surface research algorithm based on pencil tracing and successive subdivisions. Their interpolators enable the computation of the necessary quantities for the impulse responses on each point of a sampling of the transducer surface that fulfills the Shannon criterion. By doing so, we can compute a global impulse response which, when convolved with the excitation signal of the transducer, results in the ultrasonic field. The usage of task parallelism and of SIMD instructions on the most computationally expensive steps yields an important performance boost. Finally, we developed a tool for progressive visualization of field images. It benefits from an image reconstruction technique and schedules field computations in order to accelerate convergence towards the final image. (author) [fr

  8. Ciência global?

    OpenAIRE

    Abreu, Armando Trigo de

    2000-01-01

    No fim do séc. XX, poucas actividades podem reclamar um passado de universalidade tão longo e tão paradigmático como a ciência. Se eliminarmos ocasionais e limitados acessos de nacionalismo ou ideologismo mais destemperado que levaram à procura da ciência proletária ou da filosofia portuguesa, a história da ciência é uma história comum. Portugal está excepcionalmente bem situado para compreender esta característica da ciência universal. Três exemplos, apenas, podem ilustrar esta condição:...

  9. Spin-flip configuration interaction singles with exact spin-projection: Theory and applications to strongly correlated systems.

    Science.gov (United States)

    Tsuchimochi, Takashi

    2015-10-14

    Spin-flip approaches capture static correlation with the same computational scaling as the ordinary single reference methods. Here, we extend spin-flip configuration interaction singles (SFCIS) by projecting out intrinsic spin-contamination to make it spin-complete, rather than by explicitly complementing it with spin-coupled configurations. We give a general formalism of spin-projection for SFCIS, applicable to any spin states. The proposed method is viewed as a natural unification of SFCIS and spin-projected CIS to achieve a better qualitative accuracy at a low computational cost. While our wave function ansatz is more compact than previously proposed spin-complete SF approaches, it successfully offers more general static correlation beyond biradicals without sacrificing good quantum numbers. It is also shown that our method is invariant with respect to open-shell orbital rotations, due to the uniqueness of spin-projection. We will report benchmark calculations to demonstrate its qualitative performance on strongly correlated systems, including conical intersections that appear both in ground-excited and excited-excited degeneracies.

  10. Two-electron states of a group-V donor in silicon from atomistic full configuration interactions

    Science.gov (United States)

    Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib

    2018-05-01

    Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.

  11. Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory.

    Science.gov (United States)

    Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann

    2009-09-21

    We report simulations of laser-pulse driven many-electron dynamics by means of a simple, heuristic extension of the time-dependent configuration interaction singles (TD-CIS) approach. The extension allows for the treatment of ionizing states as nonstationary states with a finite, energy-dependent lifetime to account for above-threshold ionization losses in laser-driven many-electron dynamics. The extended TD-CIS method is applied to the following specific examples: (i) state-to-state transitions in the LiCN molecule which correspond to intramolecular charge transfer, (ii) creation of electronic wave packets in LiCN including wave packet analysis by pump-probe spectroscopy, and, finally, (iii) the effect of ionization on the dynamic polarizability of H(2) when calculated nonperturbatively by TD-CIS.

  12. Propulsion and airframe aerodynamic interactions of supersonic V/STOL configurations. Volume 2: Wind tunnel test force and moment data report

    Science.gov (United States)

    Zilz, D. E.

    1985-01-01

    A wind tunnel model of a supersonic V/STOL fighter configuration has been tested to measure the aerodynamic interaction effects which can result from geometrically close-coupled propulsion system/airframe components. The approach was to configure the model to represent two different test techniques. One was a conventional test technique composed of two test modes. In the Flow-Through mode, absolute configuration aerodynamics are measured, including inlet/airframe interactions. In the Jet-Effects mode, incremental nozzle/airframe interactions are measured. The other test technique is a propulsion simulator approach, where a sub-scale, externally powered engine is mounted in the model. This allows proper measurement of inlet/airframe and nozzle/airframe interactions simultaneously. This is Volume 2 of 2: Wind Tunnel Test Force and Moment Data Report.

  13. Interactive effects of size, contrast, intensity and configuration of background objects in evoking disruptive camouflage in cuttlefish.

    Science.gov (United States)

    Chiao, Chuan-Chin; Chubb, Charles; Hanlon, Roger T

    2007-07-01

    Disruptive body coloration is a primary camouflage tactic of cuttlefish. Because rapid changeable coloration of cephalopods is guided visually, we can present different visual backgrounds (e.g., computer-generated, two-dimensional prints) and video record the animal's response by describing and grading its body pattern. We showed previously that strength of cuttlefish disruptive patterning depends on the size, contrast, and density of discrete light elements on a homogeneous dark background. Here we report five experiments on the interactions of these and other features. Results show that Weber contrast of light background elements is--in combination with element size--a powerful determinant of disruptive response strength. Furthermore, the strength of disruptive patterning decreases with increasing mean substrate intensity (with other factors held constant). Interestingly, when element size, Weber contrast and mean substrate intensity are kept constant, strength of disruptive patterning depends on the configuration of clusters of small light elements. This study highlights the interactions of multiple features of natural microhabitats that directly influence which camouflage pattern a cuttlefish will choose.

  14. Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values along the local vibrational contribution with the configuration interaction level of multi-component molecular orbital method. This method can take the electron-positron correlation contribution into account through single electronic - single positronic excitation configurations. The PA values are enhanced by including the local vibrational contribution from vertical PA values due to the anharmonicity of the potential.

  15. Relativistic configuration-interaction calculations of electric dipole n=2−n=3 transitions for medium-charge Li-like ions

    Energy Technology Data Exchange (ETDEWEB)

    Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)

    2014-09-15

    In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.

  16. (Human) Resourcing For CI

    DEFF Research Database (Denmark)

    Jørgensen, Frances; S., Jacob; Kofoed, Lise Busk

    2005-01-01

    the change processes in which we are engaged?” Without a clear picture of the types of competencies required to implement CI, it is impossible for companies to make informed decisions regarding recruitment, hiring, and training of their workforce. The objective of this paper is therefore to define...... and characterize the types of competencies necessary for persons involved change implementation. Data collection involved interviews and observations in three longitudinal studies in five companies based in Denmark. From these data, a list of competencies that appeared to facilitate CI implementation was compiled...... challenging in organizations involved in change processes such as Continuous Improvement (CI), as the technical skills traditionally valued are no longer adequate. These companies are faced with the question: “What competencies should our employees possess in order to contribute to our success, given...

  17. Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.

    Science.gov (United States)

    Casanova, David

    2012-08-28

    The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to

  18. New Advancements in the Study of the Uniform Electron Gas with Full Configuration Interaction Quantum Monte Carlo

    Science.gov (United States)

    Ruggeri, Michele; Luo, Hongjun; Alavi, Ali

    Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.

  19. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

    International Nuclear Information System (INIS)

    Zhang, Xing; Herbert, John M.

    2014-01-01

    We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state

  20. The 3d8-(3d74p + 3p53d9) transitions in Br X: A striking case of configuration interaction

    International Nuclear Information System (INIS)

    Kleef, T.A.M. van; Uylings, P.H.M.; Ryabtsev, A.N.; Podobedova, L.I.; Joshi, Y.N.

    1988-01-01

    The spectrum of nine times ionized bromine (Br X) was photographed in the 90-120 A wavelength region on a variety of grazing incidence spectrographs using an open spark and a triggered spark as light sources. The analysis of the 3d 8 -(3d 7 4p + 3p 5 3d 9 ) transitions has resulted in establishing all 9 levels of the 3d 8 configuration, all 12 levels of the 3p 5 3d 9 configuration and 99 out of 110 levels of the 3d 7 4p configuration. The excitation probability of the 3p inner-shell electron increases with nuclear charge and in Br X is comparable with the excitation probability of the optical electrons resulting in a very strong configuration interaction between the 3p 5 3d 9 and 3d 7 4p configurations. Parametric calculations treating these configurations as one super configuration support the analysis. Two hundred and thirty two lines have been classified in this spectrum. (orig.)

  1. A modified CAS-CI approach for an efficient calculation of magnetic exchange coupling constants

    Science.gov (United States)

    Fink, Karin; Staemmler, Volker

    2013-09-01

    A modification of the conventional wavefunction-based CAS-CI method for the calculation of magnetic exchange coupling constants J in small molecules and transition metal complexes is presented. In general, CAS-CI approaches yield much too small values for J since the energies of the important charge transfer configurations are calculated with the ground state orbitals and are therefore much too high. In the present approach we improve these energies by accounting for the relaxation of the orbitals in the charge transfer configurations. The necessary relaxation energies R can be obtained in separate calculations using mononuclear or binuclear model systems. The method is applied to a few examples, small molecules, binuclear transition metal complexes, and bulk NiO. It allows to obtaining fairly reliable estimates for J at costs that are not higher than those of conventional CAS-CI calculations. Therefore, extended and very time-consuming perturbation theory (PT2), configuration interaction (CI), or coupled cluster (CC) schemes on top of the CAS-CI calculation can be avoided and the modified CAS-CI (MCAS-CI) approach can be applied to rather large systems.

  2. Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

    DEFF Research Database (Denmark)

    Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo

    2010-01-01

    We present a parallel implementation of a large-scale relativistic double-group configuration interaction CIprogram. It is applicable with a large variety of two- and four-component Hamiltonians. The parallel algorithm is based on a distributed data model in combination with a static load balanci...

  3. Criticality in the configuration-mixed interacting boson model (1) $U(5)-\\hat{Q}(\\chi)\\cdot\\hat{Q}(\\chi)$ mixing

    CERN Document Server

    Hellemans, V; De Baerdemacker, S; Heyde, K

    2008-01-01

    The case of U(5)--$\\hat{Q}(\\chi)\\cdot\\hat{Q}(\\chi)$ mixing in the configuration-mixed Interacting Boson Model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively.

  4. Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Arulmozhiraja, Sundaram, E-mail: raja@cat.hokudai.ac.jp; Coote, Michelle L. [ARC Centre of Excellence for Electromaterials Science, Research School of Chemistry, The Australian National University, Canberra, 2601 ACT (Australia); Hasegawa, Jun-ya [Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-Ku, Sapporo 001-0021 (Japan)

    2015-11-28

    Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning’s cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the excitation energy calculated for the important n–π{sup ∗} state agrees well with the experimental value. A recent study by Pratt and co-workers concluded that significant mixing of π-π{sup ∗} and n-π{sup ∗} states leads to major change in the magnitude and direction of the dipole moment of the upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition when compared to that of the zero-point level of the S{sub 1} state. The present study, however, shows that all the four lowest lying excited states, {sup 1}L{sub b} π-π{sup ∗}, {sup 1}L{sub a} π-π{sup ∗}, n-π{sup ∗}, and π-σ{sup ∗}, cross each other in one way or another, and hence, significant state mixing between them is likely. The upper state vibrational level in the 0,0 + 280 cm{sup −1} band in the S{sub 1}←S{sub 0} transition benefits from this four-state mixing and this can explain the change in magnitude and direction of the dipole moment of the S{sub 1} excited vibrational level. This multistate mixing, and especially the involvement of π-σ{sup ∗} state in mixing, could also provide a route for hydrogen atom detachment reactions. The electronic spectra of benzimidazole, a closely related system, were also investigated in the present study.

  5. Interpretation of the photoelectron, ultraviolet, and vacuum ultraviolet photoabsorption spectra of bromobenzene by ab initio configuration interaction and DFT computations

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk; Ridley, Trevor, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom); Hoffmann, Søren Vrønning, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu; Jones, Nykola C., E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Coreno, Marcello, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [CNR-IMIP, Montelibretti, c/o Laboratorio Elettra, Trieste (Italy); Simone, Monica de, E-mail: t.ridley@ed.ac.uk, E-mail: vronning@phys.au.dk, E-mail: nykj@phys.au.dk, E-mail: marcello.coreno@elettra.eu, E-mail: desimone@iom.cnr.it, E-mail: malgorzata.biczysko@sns.it, E-mail: kipeters@wsu.edu [CNR-IOM Laboratorio TASC, Trieste (Italy); Grazioli, Cesare [CNR-IOM Laboratorio TASC, Trieste (Italy); Department of Chemical and Pharmaceutical Sciences, University of Trieste, Trieste (Italy); Zhang, Teng [Department of Physics and Astronomy, University of Uppsala, Uppsala (Sweden); and others

    2015-10-28

    New photoelectron, ultraviolet (UV), and vacuum UV (VUV) spectra have been obtained for bromobenzene by synchrotron study with higher sensitivity and resolution than previous work. This, together with use of ab initio calculations with both configuration interaction and time dependent density functional theoretical methods, has led to major advances in interpretation. The VUV spectrum has led to identification of a considerable number of Rydberg states for the first time. The Franck-Condon (FC) analyses including both hot and cold bands lead to identification of the vibrational structure of both ionic and electronically excited states including two Rydberg states. The UV onset has been interpreted in some detail, and an interpretation based on the superposition of FC and Herzberg-Teller contributions has been performed. In a similar way, the 6 eV absorption band which is poorly resolved is analysed in terms of the presence of two ππ* states of {sup 1}A{sub 1} (higher oscillator strength) and {sup 1}B{sub 2} (lower oscillator strength) symmetries, respectively. The detailed analysis of the vibrational structure of the 2{sup 2}B{sub 1} ionic state is particularly challenging, and the best interpretation is based on equation-of-motion-coupled cluster with singles and doubles computations. A number of equilibrium structures of the ionic and singlet excited states show that the molecular structure is less subject to variation than corresponding studies for iodobenzene. The equilibrium structures of the 3b{sub 1}3s and 6b{sub 2}3s (valence shell numbering) Rydberg states have been obtained and compared with the corresponding ionic limit structures.

  6. Multireference configuration interaction study on spectroscopic properties of low-lying electronic states of As2 molecule

    International Nuclear Information System (INIS)

    Wang Jie-Min; Liu Qiang

    2013-01-01

    The potential energy curves (PECs) of four electronic states (X 1 Σ g + , e 3 Δ u , a 3 Σ u − , and d 3 Π g ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T e , R e , ω e , ω e x e , ω e y e , α e , β e , γ e , and B e ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3 Π g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate. (atomic and molecular physics)

  7. Analysis of the half-projected Hartree--Fock function: density matrix, natural orbitals, and configuration interaction equivalence

    International Nuclear Information System (INIS)

    Smeyers, Y.G.; Delgado-Barrio, G.

    1976-01-01

    The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized

  8. New Theoretical Developments in Exploring Electronically Excited States: Including Localized Configuration Interaction Singles and Application to Large Helium Clusters

    Science.gov (United States)

    Closser, Kristina Danielle

    This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often are unstable and have short lifetimes, exhibit a greater diversity of character and are generally less well understood. The very unusual excited states of helium clusters motivated much of this work. These clusters consist of large numbers of atoms (experimentally 103--109 atoms) and bands of nearly degenerate excited states. For an isolated atom the lowest energy excitation energies are from 1s → 2s and 1s → 2 p transitions, and in clusters describing the lowest energy band minimally requires four states per atom. In the ground state the clusters are weakly bound by van der Waals interactions, however in the excited state they can form well-defined covalent bonds. The computational cost of quantum chemical calculations rapidly becomes prohibitive as the size of the systems increase. Standard excited-state methods such as configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) can be used with ≈100 atoms, and are optimized to treat only a few states. Thus, one of our primary aims is to develop a method which can treat these large systems with large numbers of nearly degenerate excited states. Additionally, excited states are generally formed far from their equilibrium structures. Vertical excitations from the ground state induce dynamics in the excited states. Thus, another focus of this work is to explore the results of these forces and the fate of the excited states. Very little was known about helium cluster excited states when this work began, thus we first investigated the excitations in small helium clusters consisting of 7 or 25 atoms using CIS. The character of these excited states was determined using attachment/detachment density analysis and we found that in the n = 2 manifold the excitations could generally be interpreted as

  9. Semiempirical UNO-CAS and UNO-CI: method and applications in nanoelectronics.

    Science.gov (United States)

    Dral, Pavlo O; Clark, Timothy

    2011-10-20

    Unrestricted Natural Orbital-Complete Active Space Configuration Interaction, abbreviated as UNO-CAS, has been implemented for NDDO-based semiempirical molecular-orbital (MO) theory. A computationally more economic technique, UNO-CIS, in which we use a configuration interaction (CI) calculation with only single excitations (CIS) to calculate excited states, has also been implemented and tested. The class of techniques in which unrestricted natural orbitals (UNOs) are used as the reference for CI calculations is denoted UNO-CI. Semiempirical UNO-CI gives good results for the optical band gaps of organic semiconductors such as polyynes and polyacenes, which are promising materials for nanoelectronics. The results of these semiempirical UNO-CI techniques are generally in better agreement with experiment than those obtained with the corresponding conventional semiempirical CI methods and comparable to or better than those obtained with far more computationally expensive methods such as time-dependent density-functional theory. We also show that symmetry breaking in semiempirical UHF calculations is very useful for predicting the diradical character of organic compounds in the singlet spin state.

  10. X-ray M4,5 Resonant Raman Scattering from La metal with final 4p hole: Calculations with 4p-4d-4f configuration interaction in the final state and comparison with the experiment

    International Nuclear Information System (INIS)

    Taguchi, M.; Braicovich, L.; Tagliaferri, A.; Dallera, C.; Giarda, K.; Ghiringhelli, G.; Brookes, N.B.; Borgatti, F.

    2001-03-01

    We consider the X-Ray Resonant Raman Scattering (RRS) in La in the whole M 4,5 region ending with a state with a 4p hole, along the sequence 3d 10 4f 0 →3d 9 4f 1 →3d 10 4p 5 4f 1 . The final state configuration mixes with that with two 4d holes i.e. 3d 10 4d 8 4f n+2 having almost the same energy. Thus RRS must be described by introducing final state Configuration Interaction (CI) between states with one 4p hole and with two 4d holes. This approach allows detailed experimental data on La-metal to be interpreted on the basis of a purely ionic approach. It is shown that the inclusion of CI is crucial and has very clear effects. The calculations with the Kramers-Heisenberg formula describe all measured spectral features appearing in the strict Raman regime i.e. dispersing with the incident photon energy. In the experiment also a nondispersive component is present when the excitation energy is greater than about 2 eV above the M 5 peak. The shape and position of this component is well accounted for by a model based on all possible partitions of the excitation energy between localised and extended states. However, the intensity of the nondispersive component is greater in the measurements, suggesting a rearrangement in the intermediate excited state. The comparison of ionic calculations with the metal measurements is legitimate, as shown by the comparison between the measurements on La-metal and on LaF 3 with M 5 excitation, giving the same spectrum within the experimental accuracy. Moreover, the experiment shows that the final lifetime broadening is much greater in the final states corresponding to lower outgoing photon energies than in the states corresponding to higher outgoing photon energies. (author)

  11. Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

    International Nuclear Information System (INIS)

    Mavros, Michael G.; Van Voorhis, Troy

    2015-01-01

    Constrained density functional theory with configuration interaction (CDFT-CI) is a useful, low-cost tool for the computational prediction of electronic couplings between pseudo-diabatic constrained electronic states. Such couplings are of paramount importance in electron transfer theory and transition state theory, among other areas of chemistry. Unfortunately, CDFT-CI occasionally fails significantly, predicting a coupling that does not decay exponentially with distance and/or overestimating the expected coupling by an order of magnitude or more. In this communication, we show that the eigenvalues of the difference density matrix between the two constrained states can be used as an a priori metric to determine when CDFT-CI are likely to be reliable: when the eigenvalues are near 0 or ±1, transfer of a whole electron is occurring, and CDFT-CI can be trusted. We demonstrate the utility of this metric with several illustrative examples

  12. Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

    Energy Technology Data Exchange (ETDEWEB)

    Mavros, Michael G.; Van Voorhis, Troy, E-mail: tvan@mit.edu [Department of Chemistry, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States)

    2015-12-21

    Constrained density functional theory with configuration interaction (CDFT-CI) is a useful, low-cost tool for the computational prediction of electronic couplings between pseudo-diabatic constrained electronic states. Such couplings are of paramount importance in electron transfer theory and transition state theory, among other areas of chemistry. Unfortunately, CDFT-CI occasionally fails significantly, predicting a coupling that does not decay exponentially with distance and/or overestimating the expected coupling by an order of magnitude or more. In this communication, we show that the eigenvalues of the difference density matrix between the two constrained states can be used as an a priori metric to determine when CDFT-CI are likely to be reliable: when the eigenvalues are near 0 or ±1, transfer of a whole electron is occurring, and CDFT-CI can be trusted. We demonstrate the utility of this metric with several illustrative examples.

  13. Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer

    Science.gov (United States)

    Mavros, Michael G.; Van Voorhis, Troy

    2015-12-01

    Constrained density functional theory with configuration interaction (CDFT-CI) is a useful, low-cost tool for the computational prediction of electronic couplings between pseudo-diabatic constrained electronic states. Such couplings are of paramount importance in electron transfer theory and transition state theory, among other areas of chemistry. Unfortunately, CDFT-CI occasionally fails significantly, predicting a coupling that does not decay exponentially with distance and/or overestimating the expected coupling by an order of magnitude or more. In this communication, we show that the eigenvalues of the difference density matrix between the two constrained states can be used as an a priori metric to determine when CDFT-CI are likely to be reliable: when the eigenvalues are near 0 or ±1, transfer of a whole electron is occurring, and CDFT-CI can be trusted. We demonstrate the utility of this metric with several illustrative examples.

  14. Thermomechanical interactions of particle bed-structural wall in a layered configuration. Pt. 1. Effect of particle bed thermal expansions

    International Nuclear Information System (INIS)

    Tehranian, F.

    1995-01-01

    Materials in the form of particle beds have been considered for shielding and tritium breeding as well as neutron multiplication in many of the conceptual reactor design studies. As the level of effort of the fusion blanket community in the area of out-of-pile and in-pile (ITER) testing of integrated test modules increases, so does the need for modelling capability for predicting the thermomechanical responses of the test modules under reactor environment.In this study, the thermomechanical responses of a particle bed-structural wall system in a layered configuration, subjected to bed temperature rise and/or external coolant pressure, were considered. Equations were derived which represent the dependence of the particle-to-particle and particle-to-wall contact forces and areas on the structural wall deformations and in turn on the thermomechanical loads. Using the derived equations, parametric analyses were performed to study the variations in the thermomechanical response quantities of a beryllium particle bed-stainless steel structural wall when subjected to thermomechanical loads. The results are presented in two parts. In Part I, presented in this paper, the derivation of the analytical equations and the effects of bed temperature rise are discussed. In Part II of this study, also presented in this symposium, the effects of external coolant pressure as well as the combined effects of bed temperature rise and coolant pressure on the thermomechanical responses are given.It is shown that, depending on the stiffness of the structural walls, uniform bed temperature rises in the range 100-400 C result in non-uniform effective thermal properties through the prticle bed and could increase the bed effective thermal conductivity by a factor of 2-5 and the bed-wall interface thermal conductance by even a larger factor. (orig.)

  15. CI+MBPT calculations of Ar I energies, g factors, and transition line strengths

    Science.gov (United States)

    Savukov, I. M.

    2018-03-01

    Excited states of noble gas atoms present certain challenges to atomic theory for several reasons: first, relativistic effects are important and LS coupling is not optimal; second, energy intervals can be quite small, leading to strong mixing of states; third, many-body perturbation theory for hole states does not converge well. Previously, some attempts were made to solve this problem, using for example the all-order coupled-cluster approach and particle-hole configuration-interaction many-body perturbation theory (CI-MBPT) with modified denominators. However, while these approaches were promising, the accuracy was still limited. In this paper, we calculate Ar I energies, g factors, and transition amplitudes using ab initio CI-MBPT with eight valence electrons to avoid the problem of slow convergence of MBPT due to strong interaction between 3p and 3s states. We also included in CI many dominant states obtained by double excitations of the ground state configuration. Thus perturbation corrections were needed only for 1s, 2s, 2p core electrons non-included in valence-valence CI, which are quite small. We found that energy, g factors, and electric dipole matrix elements are in reasonable agreement with experiments. It is noteworthy that the theory agreed well with accurately measured g factors. Experimental oscillator strengths have large uncertainty, so in some cases we made a comparison with average values.

  16. Electronic states and nature of bonding of the molecule NiGe by all electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Kingcade, Joseph E.; Gingerich, Karl A.

    1988-01-01

    -lying electronic states of the NiGe molecule have all been characterized by the symmetry of the hole in the 3d shell of Ni. The dissociation energy of the NiGe molecule has been determined from our high temperature mass spectrometric equilibrium data in combination with the theoretical results as D [open circle] 0...... =286.8±10.9 kJ mol−1. The standard heat of formation of the NiGe molecule has been obtained as DeltaH [open circle] f,298 =514±12 kJ mol−1. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

  17. Configuration management

    International Nuclear Information System (INIS)

    Beavers, R.R.; Sumiec, K.F.

    1989-01-01

    Increasing regulatory and industry attention has been focused on properly controlling electrical design changes. These changes can be controlled by using configuration management techniques. Typically, there are ongoing modifications to various process systems or additions due to new requirements at every power plant. Proper control of these changes requires that an organized method be used to ensure that all important parameters of the electrical auxiliary systems are analyzed and that these parameters are evaluated accurately. This process, commonly referred to as configuration management, is becoming more important on both fossil and nuclear plants. Recent NRC- and utility-initiated inspections have identified problems due to incomplete analysis of changes to electrical auxiliary systems at nuclear stations

  18. Lifetime broadening and CI-resonances observed in ESCA

    International Nuclear Information System (INIS)

    Svensson, S.; Maartensson, N.; Basilier, E.; Malmquist, P.Aa.; Gelius, U.; Siegbahn, K.

    1976-03-01

    The electron spectrum of the M 2 and M 3 levels in bromine and krypton have been studied by high resolution ESCA. The M 1 Msub(2,3) super Coster-Kronig transitions become energetically forbidden for Z >approximately 36 (Kr) and recent calculations therefore predict a decrease in the M 2 and M 3 natural linewidths around krypton in the periodic system. The experiment shows that the 3psub(3/2) linewidth is smaller in Kr than in Br. It is, however, also found that this decrease in linewidth is followed by configuration interaction (CI) between 3p 2 P and 3d 2 nl * 2 P states. Several discrete CI resonances are observed in the Kr 3p spectrum. Such resonances are also studied in the N shell for the elements from Te(Z=52) to Ba(Z=56). For these elements the effect is found to be much larger due to the strong collective character of 4d-nf* excitations. (Auth.)

  19. Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

    1986-01-01

    In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

  20. Ciência no globo-ciência

    OpenAIRE

    Mendonça,Otávio Machado Lopes de

    1996-01-01

    O objetivo da presente pesquisa foi verificar as áreas de conhecimento científico que se fizeram presentes na programação do Globo-Ciência, veiculada pela Rede Globo de Televisão,verificando também as estratégias usadas e o material empregado como recursos didáticos. O material utilizado foi o catálogo da programação do Globo-Ciência-10 anos (1984-1994). Os resultados mostram que as Ciências Exatas e da Terra foi a mais apresentada no programa com 49,65%,havendo pouco espaço para as outras, v...

  1. Application of the graphical unitary group approach to the energy second derivative for CI wave functions via the coupled perturbed CI equations

    International Nuclear Information System (INIS)

    Fox, D.J.

    1983-10-01

    Analytic derivatives of the potential energy for Self-Consistent-Field (SCF) wave functions have been developed in recent years and found to be useful tools. The first derivative for configuration interaction (CI) wave functions is also available. This work details the extension of analytic methods to energy second derivatives for CI wave functions. The principal extension required for second derivatives is evaluation of the first order change in the CI wave function with respect to a nuclear perturbation. The shape driven graphical unitary group approach (SDGUGA) direct CI program was adapted to evaluate this term via the coupled-perturbed CI equations. Several iterative schemes are compared for use in solving these equations. The pilot program makes no use of molecular symmetry but the timing results show that utilization of molecular symmetry is desirable. The principles for defining and solving a set of symmetry adapted equations are discussed. Evaluation of the second derivative also requires the solution of the second order coupled-perturbed Hartree-Fock equations to obtain the correction to the molecular orbitals due to the nuclear perturbation. This process takes a consistently higher percentage of the computation time than for the first order equations alone and a strategy for its reduction is discussed

  2. Symmetries of cluster configurations

    International Nuclear Information System (INIS)

    Kramer, P.

    1975-01-01

    A deeper understanding of clustering phenomena in nuclei must encompass at least two interrelated aspects of the subject: (A) Given a system of A nucleons with two-body interactions, what are the relevant and persistent modes of clustering involved. What is the nature of the correlated nucleon groups which form the clusters, and what is their mutual interaction. (B) Given the cluster modes and their interaction, what systematic patterns of nuclear structure and reactions emerge from it. Are there, for example, families of states which share the same ''cluster parents''. Which cluster modes are compatible or exclude each other. What quantum numbers could characterize cluster configurations. There is no doubt that we can learn a good deal from the experimentalists who have discovered many of the features relevant to aspect (B). Symmetries specific to cluster configurations which can throw some light on both aspects of clustering are discussed

  3. Compensation of the long-range beam-beam interactions as a path towards new configurations for the high luminosity LHC

    Directory of Open Access Journals (Sweden)

    Stéphane Fartoukh

    2015-12-01

    Full Text Available Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β^{*} and type of optics (flat or round, and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the long-range beam-beam effects [J. P. Koutchouk, CERN Report No. LHC-Project-Note 223, 2000], therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the final focus quadrupoles. In this paper, a semianalytical approach is developed for the compensation of the long-range beam-beam interactions with current wires. This reveals the possibility of achieving optimal correction through a careful adjustment of the aspect ratio of the β functions at the wire position. We consider the baseline luminosity upgrade plan of the Large Hadron Collider (HL-LHC project, and compare it to alternative scenarios, or so-called “configurations,” where modifications are applied to optics, crossing angle, or orientation of the crossing plane in the two low-β insertions of the ring. For all these configurations, the beneficial impact of beam-beam compensation devices is then demonstrated on the tune footprint, the dynamical aperture, and/or the frequency map analysis of the nonlinear beam dynamics as the main figures of merit.

  4. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Roemelt, Michael; Maganas, Dimitrios; Neese, Frank [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); DeBeer, Serena [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)

    2013-05-28

    A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S Prime = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with M{sub S}= S, Horizontal-Ellipsis , -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row

  5. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions.

    Science.gov (United States)

    van Meer, R; Gritsenko, O V; Baerends, E J

    2018-03-14

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH 4 , NH 3 , H 2 O, FH, and N 2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  6. A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

    Science.gov (United States)

    van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2018-03-01

    Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.

  7. The CI:Marketing interface

    OpenAIRE

    Wright, Sheila

    2005-01-01

    The potential for CI to inform and influence marketing decisions is increasing and this combination can deliver an enviable competitive advantage. Simply knowing more about competitors is not enough. It is what the firm does with that information and how it weaves it into its decision making process which makes the difference. In a large number of organisations, private or public, it is the Marketing Department which carries the responsibility for critical activities such as customer manageme...

  8. Intersystem-crossing and phosphorescence rates in fac-Ir{sup III}(ppy){sub 3}: A theoretical study involving multi-reference configuration interaction wavefunctions

    Energy Technology Data Exchange (ETDEWEB)

    Kleinschmidt, Martin; Marian, Christel M., E-mail: Christel.Marian@hhu.de [Institute of Theoretical and Computational Chemistry, Heinrich-Heine-University Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Wüllen, Christoph van [Fachbereich Chemie and Forschungszentrum OPTIMAS, Technical University of Kaiserslautern, Erwin-Schrödinger-Straße 52, 67663 Kaiserslautern (Germany)

    2015-03-07

    We have employed combined density functional theory and multi-reference configuration interaction methods including spin–orbit coupling (SOC) effects to investigate the photophysics of the green phosphorescent emitter fac-tris-(2-phenylpyridine)iridium (fac-Ir(ppy){sub 3}). A critical evaluation of our quantum chemical approaches shows that a perturbational treatment of SOC is the method of choice for computing the UV/Vis spectrum of this heavy transition metal complex while multi-reference spin–orbit configuration interaction is preferable for calculating the phosphorescence rates. The particular choice of the spin–orbit interaction operator is found to be of minor importance. Intersystem crossing (ISC) rates have been determined by Fourier transformation of the time correlation function of the transition including Dushinsky rotations. In the electronic ground state, fac-Ir(ppy){sub 3} is C{sub 3} symmetric. The calculated UV/Vis spectrum is in excellent agreement with experiment. The effect of SOC is particularly pronounced for the metal-to-ligand charge transfer (MLCT) band in the visible region of the absorption spectrum which does not only extend its spectral onset towards longer wavelengths but also experiences a blue shift of its maximum. Pseudo-Jahn-Teller interaction leads to asymmetric coordinate displacements in the lowest MLCT states. Substantial electronic SOC and a small energy gap make ISC an ultrafast process in fac-Ir(ppy){sub 3}. For the S{sub 1}↝T{sub 1} non-radiative transition, we compute a rate constant of k{sub ISC} = 6.9 × 10{sup 12} s{sup −1} which exceeds the rate constant of radiative decay to the electronic ground state by more than six orders of magnitude, in agreement with the experimental observation of a subpicosecond ISC process and a triplet quantum yield close to unity. As a consequence of the geometric distortion in the T{sub 1} state, the T{sub 1} → S{sub 0} transition densities are localized on one of the

  9. Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories

    International Nuclear Information System (INIS)

    Hirata, So

    2003-01-01

    We develop a symbolic manipulation program and program generator (Tensor Contraction Engine or TCE) that automatically derives the working equations of a well-defined model of second-quantized many-electron theories and synthesizes efficient parallel computer programs on the basis of these equations. Provided an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted by permutation operators. Subsequently, it determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes common binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWChem and UTChem computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry, Abelian point-group symmetry, and index permutation symmetry at every stage of calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for various models of configuration-interaction theory (CISD, CISDT, CISDTQ), many-body perturbation theory[MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ)

  10. Controlling the high frequency response of H{sub 2} by ultra-short tailored laser pulses: A time-dependent configuration interaction study

    Energy Technology Data Exchange (ETDEWEB)

    Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann, E-mail: klamroth@uni-potsdam.de [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm (Germany)

    2016-01-28

    We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.

  11. The landscape configuration of zoonotic transmission of Ebola virus disease in West and Central Africa: interaction between population density and vegetation cover

    Directory of Open Access Journals (Sweden)

    Michael G. Walsh

    2015-01-01

    Full Text Available Ebola virus disease (EVD is an emerging infectious disease of zoonotic origin that has been responsible for high mortality and significant social disruption in West and Central Africa. Zoonotic transmission of EVD requires contact between susceptible human hosts and the reservoir species for Ebolaviruses, which are believed to be fruit bats. Nevertheless, features of the landscape that may facilitate such points of contact have not yet been adequately identified. Nor have spatial dependencies between zoonotic EVD transmission and landscape structures been delineated. This investigation sought to describe the spatial relationship between zoonotic EVD transmission events, or spillovers, and population density and vegetation cover. An inhomogeneous Poisson process model was fitted to all precisely geolocated zoonotic transmissions of EVD in West and Central Africa. Population density was strongly associated with spillover; however, there was significant interaction between population density and green vegetation cover. In areas of very low population density, increasing vegetation cover was associated with a decrease in risk of zoonotic transmission, but as population density increased in a given area, increasing vegetation cover was associated with increased risk of zoonotic transmission. This study showed that the spatial dependencies of Ebolavirus spillover were associated with the distribution of population density and vegetation cover in the landscape, even after controlling for climate and altitude. While this is an observational study, and thus precludes direct causal inference, the findings do highlight areas that may be at risk for zoonotic EVD transmission based on the spatial configuration of important features of the landscape.

  12. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    Science.gov (United States)

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future.

  13. Gaussian-2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second-order Moller--Plesset zero-point energies

    International Nuclear Information System (INIS)

    Curtiss, L.A.; Raghavachari, K.; Pople, J.A.

    1995-01-01

    The performance of Gaussian-2 theory is investigated when higher level theoretical methods are included for correlation effects, geometries, and zero-point energies. A higher level of correlation treatment is examined using Brueckner doubles [BD(T)] and coupled cluster [CCSD(T)] methods rather than quadratic configuration interaction [QCISD(T)]. The use of geometries optimized at the QCISD level rather than the second-order Moller--Plesset level (MP2) and the use of scaled MP2 zero-point energies rather than scaled Hartree--Fock (HF) zero-point energies have also been examined. The set of 125 energies used for validation of G2 theory [J. Chem. Phys. 94, 7221 (1991)] is used to test out these variations of G2 theory. Inclusion of higher levels of correlation treatment has little effect except in the cases of multiply-bonded systems. In these cases better agreement is obtained in some cases and poorer agreement in others so that there is no improvement in overall performance. The use of QCISD geometries yields significantly better agreement with experiment for several cases including the ionization potentials of CS and O 2 , electron affinity of CN, and dissociation energies of N 2 , O 2 , CN, and SO 2 . This leads to a slightly better agreement with experiment overall. The MP2 zero-point energies gives no overall improvement. These methods may be useful for specific systems

  14. Numerical investigation of the effect of the configuration of ExoMars landing platform propulsion system on the interaction of supersonic jets with the surface of Mars

    Science.gov (United States)

    Kagenov, Anuar; Glazunov, Anatoliy; Kostyushin, Kirill; Eremin, Ivan; Shuvarikov, Vladimir

    2017-10-01

    This paper presents the results of numerical investigations of the interaction with the Mars surface of four supersonic jets of ExoMars landing platform propulsion system. The cases of impingement of supersonic jets on a curved surface are considered depending on the values of propulsion system thrust. According to the results of numerical studies are obtained the values of normal stresses on the surface of Mars at altitudes of 1.0, 0.5 and 0.3 meter to the surface of the landing. To define the occurring shear stresses Mohr-Coulomb theory was used. The maximum values of shear stresses were defined for the following types of soil of Mars: drift material, crusty to cloddy material, blocky material, sand and Mojave Mars simulant. The conducted evaluations showed, regardless of the propulsion system configuration, that when the final stage of the controlled landing of the ExoMars landing platform, the erosion of the Mars regolith would be insignificant. The estimates are consistent with the available data from previous Mars missions.

  15. A Managerial Perspective on Common Identity-based and Common Bond-based Groups in Non-governmental Organizations. Patterns of Interaction, Attachment and Social Network Configuration

    Directory of Open Access Journals (Sweden)

    Elena - Mădălina VĂTĂMĂNESCU

    2014-10-01

    Full Text Available The paper approaches the common identity and common bond theories in analyzing the group patterns of interaction, their causes, processes and outcomes from a managerial perspective. The distinction between identity and bond referred to people’s different reasons for being in a group, stressing out whether they like the group as a whole — identity-based attachment, or they like individuals in the group — bond-based attachment.  While members of the common identity groups reported feeling more attached to their group as a whole than to their fellow group members and tended to perceive others in the group as interchangeable, in bond-based attachment, people felt connected to each other and less to the group as a whole, loyalty or attraction to the group stemming from their attraction primarily to certain members in the group. At this level, the main question concerned with the particularities of common identity-based or common bond-based groups regarding social interaction, the participatory architecture of the group, the levels of personal and work engagement in acting like a cohesive group. In order to address pertinently this issue, the current work was focused on a qualitative research which comprised in-depth (semi-structured interviews with several project coordinators from non-governmental organizations (NGOs. Also, to make the investigation more complex and clear, the research relied on the social network analysis which was indicative of the group dynamics and configuration, highlighting the differences between common identity-based and common bond-based groups.

  16. VELoCiRaPTORS.

    Science.gov (United States)

    Lundgren, J.; Esham, B.; Padalino, S. J.; Sangster, T. C.; Glebov, V.

    2007-11-01

    The Venting and Exhausting of Low Level Air Contaminants in the Rapid Pneumatic Transport of Radioactive Samples (VELoCiRaPTORS) system is constructed to transport radioactive materials quickly and safely at the NIF. A radioactive sample will be placed inside a carrier that is transported via an airflow system produced by controlled differential pressure. Midway through the transportation process, the carrier will be stopped and vented by a powered exhaust blower which will remove radioactive gases within the transport carrier. A Geiger counter will monitor the activity of the exhaust gas to ensure that it is below acceptable levels. If the radiation level is sufficient, the carrier will pass through the remainder of the system, pneumatically braking at the counting station. The complete design will run manually or automatically with control software. Tests were performed using an inactive carrier to determine possible transportation problems. The system underwent many consecutive trials without failure. VELoCiRaPTORS is a prototype of a system that could be installed at both the Laboratory for Laser Energetics at the University of Rochester and the National Ignition Facility at LLNL.

  17. The electronic states of 1,2,4-triazoles: A study of 1H- and1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations

    DEFF Research Database (Denmark)

    Palmer, Michael H.; Camp, Philip J.; Hoffmann, Søren Vrønning

    2012-01-01

    The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2...

  18. Configuration and local elastic interaction of ferroelectric domains and misfit dislocation in PbTiO3/SrTiO3 epitaxial thin films

    Directory of Open Access Journals (Sweden)

    Takanori Kiguchi, Kenta Aoyagi, Yoshitaka Ehara, Hiroshi Funakubo, Tomoaki Yamada, Noritaka Usami and Toyohiko J Konno

    2011-01-01

    Full Text Available We have studied the strain field around the 90° domains and misfit dislocations in PbTiO3/SrTiO3 (001 epitaxial thin films, at the nanoscale, using the geometric phase analysis (GPA combined with high-resolution transmission electron microscopy (HRTEM and high-angle annular dark field––scanning transmission electron microscopy (HAADF-STEM. The films typically contain a combination of a/c-mixed domains and misfit dislocations. The PbTiO3 layer was composed from the two types of the a-domain (90° domain: a typical a/c-mixed domain configuration where a-domains are 20–30 nm wide and nano sized domains with a width of about 3 nm. In the latter case, the nano sized a-domain does not contact the film/substrate interface; it remains far from the interface and stems from the misfit dislocation. Strain maps obtained from the GPA of HRTEM images show the elastic interaction between the a-domain and the dislocations. The normal strain field and lattice rotation match each other between them. Strain maps reveal that the a-domain nucleation takes place at the misfit dislocation. The lattice rotation around the misfit dislocation triggers the nucleation of the a-domain; the normal strains around the misfit dislocation relax the residual strain in a-domain; then, the a-domain growth takes place, accompanying the introduction of the additional dislocation perpendicular to the misfit dislocation and the dissociation of the dislocations into two pairs of partial dislocations with an APB, which is the bottom boundary of the a-domain. The novel mechanism of the nucleation and growth of 90° domain in PbTiO3/SrTiO3 epitaxial system has been proposed based on above the results.

  19. Elastic interaction of a crack with a microcrack array. I - Formulation of the problem and general form of the solution. II - Elastic solution for two crack configurations (piecewise constant and linear approximations)

    Science.gov (United States)

    Chudnovsky, A.; Dolgopolsky, A.; Kachanov, M.

    1987-01-01

    The elastic interactions of a two-dimensional configuration consisting of a crack with an array of microcracks located near the tip are studied. The general form of the solution is based on the potential representations and approximations of tractions on the microcracks by polynomials. In the second part, the technique is applied to two simple two-dimensional configurations involving one and two microcracks. The problems of stress shielding and stress amplification (the reduction or increase of the effective stress intensity factor due to the presence of microcracks) are discussed, and the refinements introduced by higher order polynomial approximations are illustrated.

  20. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems.

    Science.gov (United States)

    Maganas, Dimitrios; DeBeer, Serena; Neese, Frank

    2018-02-08

    In this work, the efficiency of first-principles calculations of X-ray absorption spectra of large chemical systems is drastically improved. The approach is based on the previously developed restricted open-shell configuration interaction singles (ROCIS) method and its parametrized version, based on a density functional theory (DFT) ground-state determinant ROCIS/DFT. The combination of the ROCIS or DFT/ROCIS methods with the well-known machinery of the pair natural orbitals (PNOs) leads to the new PNO-ROCIS and PNO-ROCIS/DFT variants. The PNO-ROCIS method can deliver calculated metal K-, L-, and M-edge XAS spectra orders of magnitude faster than ROCIS while maintaining an accuracy with calculated spectral parameters better than 1% relative to the original ROCIS method (referred to as canonical ROCIS). The method is of a black box character, as it does not require any user adjustments, while it scales quadratically with the system size. It is shown that for large systems, the size of the virtual molecular orbital (MO) space is reduced by more than 90% with respect to the canonical ROCIS method. This allows one to compute the X-ray absorption spectra of a variety of large "real-life" chemical systems featuring hundreds of atoms using a first-principles wave-function-based approach. Examples chosen from the fields of bioinorganic and solid-state chemistry include the Co K-edge XAS spectrum of aquacobalamin [H 2 OCbl] + , the Fe L-edge XAS spectrum of deoxymyoglobin (DMb), the Ti L-edge XAS spectrum of rutile TiO 2 , and the Fe M-edge spectrum of α-Fe 2 O 3 hematite. In the largest calculations presented here, molecules with more than 700 atoms and cluster models with more than 50 metal centers were employed. In all the studied cases, very good to excellent agreement with experiment is obtained. It will be shown that the PNO-ROCIS method provides an unprecedented performance of wave-function-based methods in the field of computational X-ray spectroscopy.

  1. Software configuration management

    International Nuclear Information System (INIS)

    Arribas Peces, E.; Martin Faraldo, P.

    1993-01-01

    Software Configuration Management is directed towards identifying system configuration at specific points of its life cycle, so as to control changes to the configuration and to maintain the integrity and traceability of the configuration throughout its life. SCM functions and tasks are presented in the paper

  2. Conceptualizing Embedded Configuration

    DEFF Research Database (Denmark)

    Oddsson, Gudmundur Valur; Hvam, Lars; Lysgaard, Ole

    2006-01-01

    and services. The general idea can be named embedded configuration. In this article we intend to conceptualize embedded configuration, what it is and is not. The difference between embedded configuration, sales configuration and embedded software is explained. We will look at what is needed to make embedded...... configuration systems. That will include requirements to product modelling techniques. An example with consumer electronics will illuminate the elements of embedded configuration in settings that most can relate to. The question of where embedded configuration would be relevant is discussed, and the current...

  3. Groundwater in the Boreal Plains: How Climate and Geology Interact to Control Water Table Configurations in a Sub-Humid, Low-Relief Region

    Science.gov (United States)

    Hokanson, K. J.; Devito, K.; Mendoza, C. A.

    2017-12-01

    The Boreal Plain (BP) region of Canada, a landscape characterized by low-relief, a sub-humid climate and heterogeneous glacial landforms, is experiencing unprecedented anthropogenic and natural disturbance, including climate change and oil & gas operations. Understanding the controls on and the natural variability of water table position, and subsequently predicting changes in water table position under varying physical and climatic scenarios will become important as water security becomes increasingly threatened. The BP is composed of a mosaic of forestland, wetland, and aquatic land covers that contrast in dominant vegetation cover, evapotranspiration, and soil storage that, in turn, influence water table configurations. Additionally, these land-covers overlie heterogeneous glacial landforms with large contrasts in storage and hydraulic properties which, when coupled with wet-dry climate cycles, result in complex water table distributions in time and space. Several forestland-wetland-pond complexes were selected at the Utikuma Research Study Area (URSA) over three distinct surficial geologic materials (glacial fluvial outwash, stagnant ice moraine, lacustrine clay plain) to explore the roles of climate (cumulative departure from the long term yearly mean precipitation), geology, topographic position, and land cover on water table configurations over 15 years (2002 - 2016). In the absence of large groundwater flow systems, local relief and shallow low conductivity substrates promote the formation of near-surface water tables that are less susceptible to climate variation, regardless of topography. Furthermore, in areas of increased storage, wet and dry climate conditions can result in appreciably different water table configurations over time, ranging from mounds to hydraulic depressions, depending on the arrangement of land-covers, dominant surficial geology, and substrate layering.

  4. A unix configuration engine

    International Nuclear Information System (INIS)

    Burgess, M.

    1994-06-01

    A high level description language is presented for the purpose of automatically configuring large heterogeneous networked unix environments, based on class-oriented abstractions. The configuration engine is portable and easily extensible

  5. MICROCONTROLLER PIN CONFIGURATION TOOL

    OpenAIRE

    Bhaskar Joshi; F. Mohammed Rizwan; Dr. Rajashree Shettar

    2012-01-01

    Configuring the micro controller with large number of pins is tedious. Latest Infine on microcontroller contains more than 200 pins and each pin has classes of signals. Therefore the complexity of the microcontroller is growing. It evolves looking into thousands of pages of user manual. For a user it will take days to configure the microcontroller with the peripherals. We need an automated tool to configure the microcontroller so that the user can configure the microcontroller without having ...

  6. Operational Dynamic Configuration Analysis

    Science.gov (United States)

    Lai, Chok Fung; Zelinski, Shannon

    2010-01-01

    Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified

  7. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  8. HLT configuration management system

    CERN Document Server

    Daponte, Vincenzo

    2015-01-01

    The CMS High Level Trigger (HLT) is implemented running a streamlined version of the CMS offline reconstruction software running on thousands of CPUs. The CMS software is written mostly in C++, using Python as its configuration language through an embedded CPython interpreter. The configuration of each process is made up of hundreds of modules, organized in sequences and paths. As an example, the HLT configurations used for 2011 data taking comprised over 2200 different modules, organized in more than 400 independent trigger paths. The complexity of the HLT configurations and the large number of configuration produced require the design of a suitable data management system. The present work describes the designed solution to manage the considerable number of configurations developed and to assist the editing of new configurations. The system is required to be remotely accessible and OS-independent as well as easly maintainable easy to use. To meet these requirements a three-layers architecture has been choose...

  9. Development of Xi'an-CI package – applying the hole–particle symmetry in multi-reference electronic correlation calculations

    Science.gov (United States)

    Suo, Bingbing; Lei, Yibo; Han, Huixian; Wang, Yubin

    2018-04-01

    This mini-review introduces our works on the Xi'an-CI (configuration interaction) package using graphical unitary group approach (GUGA). Taking advantage of the hole-particle symmetry in GUGA, the Galfand states used to span the CI space are classified into CI subspaces according to the number of holes and particles, and the coupling coefficients used to calculate Hamiltonian matrix elements could be factorised into the segment factors in the hole, active and external spaces. An efficient multi-reference CI with single and double excitations (MRCISD) algorithm is thus developed that reduces the storage requirement and increases the number of correlated electrons significantly. The hole-particle symmetry also gives rise to a doubly contracted MRCISD approach. Moreover, the internally contracted Gelfand states are defined within the CI subspace arising from the hole-particle symmetry, which makes the implementation of internally contracted MRCISD in the framework of GUGA possible. In addition to MRCISD, the development of multi-reference second-order perturbation theory (MRPT2) also benefits from the hole-particle symmetry. A configuration-based MRPT2 algorithm is proposed and extended to the multi-state n-electron valence-state second-order perturbation theory.

  10. Software configuration management

    CERN Document Server

    Keyes, Jessica

    2004-01-01

    Software Configuration Management discusses the framework from a standards viewpoint, using the original DoD MIL-STD-973 and EIA-649 standards to describe the elements of configuration management within a software engineering perspective. Divided into two parts, the first section is composed of 14 chapters that explain every facet of configuration management related to software engineering. The second section consists of 25 appendices that contain many valuable real world CM templates.

  11. Configurational isomerism in polyoxovanadates

    Energy Technology Data Exchange (ETDEWEB)

    Mahnke, Lisa K.; Naether, Christian; Bensch, Wolfgang [Institut fuer Anorganische Chemie, Christian-Albrechts-Universitaet, Kiel (Germany); Kondinski, Aleksandar; Van Leusen, Jan; Monakhov, Kirill Yu.; Koegerler, Paul [Institut fuer Anorganische Chemie, RWTH Aachen University (Germany); Warzok, Ulrike; Schalley, Christoph A. [Institut fuer Chemie und Biochemie, Freie Universitaet Berlin (Germany)

    2018-03-05

    A water-soluble derivative of the polyoxovanadate {V_1_5E_6O_4_2} (E=semimetal) archetype enables the study of cluster shell rearrangements driven by supramolecular interactions. A reaction unique to E=Sb, induced exclusively by ligand metathesis in peripheral [Ni(ethylenediamine){sub 3}]{sup 2+} counterions, results in the formation of the metastable α{sub 1}* configurational isomer of the {V_1_4Sb_8O_4_2} cluster type. Contrary to all other polyoxovanadate shell architectures, this isomer comprises an inward-oriented vanadyl group and is ca. 50 and 12 kJ mol{sup -1} higher in energy than the previously isolated α and β isomers, respectively. We discuss this unexpected reaction in light of supramolecular Sb-O..V and Sb-O..Sb contacts manifested in {V_1_4Sb_8O_4_2}{sub 2} dimers detected in the solid state. ESI MS experiments confirm the stability of these dimers also in solution and in the gas phase. DFT calculations indicate that other, as of yet elusive isomers of {V_1_4Sb_8}, might be accessible as well. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Nudności i wymioty

    Directory of Open Access Journals (Sweden)

    Anna Mokrowiecka

    2010-12-01

    Full Text Available Nudności są nieprzyjemnym, niebolesnym odczuciem silnej, nieodpartej potrzeby zwymiotowania, z kolei wymioty polegają na gwałtownym wydaleniu treści żołądka przez usta w wyniku silnych skurczów mięśni brzucha i klatki piersiowej. Nudności i wymioty mogą występować niezależnie od siebie, ale najczęściej są ze sobą powiązane. Nudności i wymioty powstają w odpowiedzi zarówno na bodźce fizjologiczne, jak i patologiczne. Zwykle jednak przewlekłe nudności i wymioty są objawem chorób przewodu pokarmowego lub innych narządów. Choroby przewodu pokarmowego i otrzewnej stanowią szeroką grupę chorób wywołujących nudności i wymioty, począwszy od nieżytu żołądkowo-jelitowego o ostrym infekcyjnym tle, przez zatrucie pokarmowe i nadwrażliwość pokarmową, do stanów ostrych – niedrożności jelita cienkiego lub/i grubego. Leki i toksyny, między innymi cytostatyki, są jedną z najczęstszych przyczyn nudności i wymiotów. Wśród innych przyczyn nudności i wymiotów można wymienić: choroby OUN prowadzące do zwiększenia ciśnienia śródczaszkowego, choroby endokrynologiczne i metaboliczne (mocznica, kwasica ketonowa w cukrzycy, choroby tarczycy i przytarczyc oraz choroba Addisona, zawał ściany dolnej mięśnia sercowego, nudności i wymioty pooperacyjne. Nudności i wymioty jako choroby czynnościowe zostały ujęte w III kryteriach rzymskich w punkcie „Choroby czynnościowe żołądka i dwunastnicy”. W diagnostyce różnicowej należy uwzględnić czas trwania wymiotów, czas pomiędzy posiłkiem a wystąpieniem wymiotów, a także charakter treści wymiocin i inne objawy towarzyszące. Wywiad i badanie fizykalne dostarczają zwykle wystarczających informacji do postawienia prawidłowej diagnozy i ustalenia leczenia u większości chorych cierpiących na nudności i wymioty. Niektórzy pacjenci wymagają jednak badań laboratoryjnych, obrazowych i endoskopowych przed zastosowaniem odpowiedniej

  13. CONFIGURATION GENERATOR MODEL

    International Nuclear Information System (INIS)

    Alsaed, A.

    2004-01-01

    ''The Disposal Criticality Analysis Methodology Topical Report'' prescribes an approach to the methodology for performing postclosure criticality analyses within the monitored geologic repository at Yucca Mountain, Nevada. An essential component of the methodology is the ''Configuration Generator Model for In-Package Criticality'' that provides a tool to evaluate the probabilities of degraded configurations achieving a critical state. The configuration generator model is a risk-informed, performance-based process for evaluating the criticality potential of degraded configurations in the monitored geologic repository. The method uses event tree methods to define configuration classes derived from criticality scenarios and to identify configuration class characteristics (parameters, ranges, etc.). The probabilities of achieving the various configuration classes are derived in part from probability density functions for degradation parameters. The NRC has issued ''Safety Evaluation Report for Disposal Criticality Analysis Methodology Topical Report, Revision 0''. That report contained 28 open items that required resolution through additional documentation. Of the 28 open items, numbers 5, 6, 9, 10, 18, and 19 were concerned with a previously proposed software approach to the configuration generator methodology and, in particular, the k eff regression analysis associated with the methodology. However, the use of a k eff regression analysis is not part of the current configuration generator methodology and, thus, the referenced open items are no longer considered applicable and will not be further addressed

  14. Ansible configuration management

    CERN Document Server

    Hall, Daniel

    2013-01-01

    Ansible Configuration Management"" is a step-by-step tutorial that teaches the use of Ansible for configuring Linux machines.This book is intended for anyone looking to understand the basics of Ansible. It is expected that you will have some experience of how to set up and configure Linux machines. In parts of the book we cover configuration files of BIND, MySQL, and other Linux daemons, therefore a working knowledge of these would be helpful but are certainly not required.

  15. Configuration management at NEK

    International Nuclear Information System (INIS)

    Podhraski, M.

    1999-01-01

    Configuration Management (CM) objectives at NEK are to ensure consistency between Design Requirements, Physical Plant Configuration and Configuration Information. Software applications, supporting Design Change, Work Control and Document Control Processes, are integrated in one module-oriented Management Information System (MIS). Master Equipment Component List (MECL) database is central MIS module. Through a combination of centralized database and process migrated activities it is ensured that the CM principles and requirements (accurate, current design data matching plant's physical configuration while complying to applicable requirements), are followed and fulfilled.(author)

  16. Compensation of the long-range beam-beam interactions as a path towards new configurations for the High Luminosity LHC

    CERN Document Server

    AUTHOR|(SzGeCERN)390904; Papaphilippou, Yannis; Shatilov, Dmitry

    2015-01-01

    Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β* and type of optics (flat or round), and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the longrange beam-beam effects, therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the fi...

  17. "ESSAY ON CI" BY LI QINGZHAO

    Directory of Open Access Journals (Sweden)

    Anna Dashchenko

    2016-10-01

    Full Text Available The article presents the first Russian translation of "Essay on Ci" with detailed comments. It was written by the outstanding Chinese poetess Li Qingzhao and considered to be the first theoretical treatise dedicated to genre ci. The article revealed that the poetess used three strategies to make a genre demarcation: to legitimise, dichotomise and historicise. To legitimise means to justify that ci is a genre of poetry by identifying the same traits with official poetry shi (e.g. using the classical quotations and allusions. To dichotomise is to determine a core element of genre and oppose it to the other element identifying the similar genre (e.g. music separates ci from shi. To historicise is to develop or discover the unique historical past (e.g. the source of ci is in antiquity. The article also examined the strategy to invent classics: Li Qingzhao wrote the apophatic history of genre ci pointing not to the merits but weaknesses of her predecessors.

  18. Simulator configuration maintenance

    International Nuclear Information System (INIS)

    2006-01-01

    Requirements and recommendations of this section defines NPP personnel activity aimed to the provision of the simulator configuration compliance with the current configuration of the power-generating unit-prototype, standard and technical requirements and describe a monitoring procedure for a set of simulator software and hardware, training, organizational and technical documents

  19. PIV Logon Configuration Guidance

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Glen Alan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-03-04

    This document details the configurations and enhancements implemented to support the usage of federal Personal Identity Verification (PIV) Card for logon on unclassified networks. The guidance is a reference implementation of the configurations and enhancements deployed at the Los Alamos National Laboratory (LANL) by Network and Infrastructure Engineering – Core Services (NIE-CS).

  20. Business Model Process Configurations

    DEFF Research Database (Denmark)

    Taran, Yariv; Nielsen, Christian; Thomsen, Peter

    2015-01-01

    , by developing (inductively) an ontological classification framework, in view of the BM process configurations typology developed. Design/methodology/approach – Given the inconsistencies found in the business model studies (e.g. definitions, configurations, classifications) we adopted the analytical induction...

  1. Particulate emissions from biodiesel fuelled CI engines

    International Nuclear Information System (INIS)

    Agarwal, Avinash Kumar; Gupta, Tarun; Shukla, Pravesh C.; Dhar, Atul

    2015-01-01

    Highlights: • Physical and chemical characterization of biodiesel particulates. • Toxicity of biodiesel particulate due to EC/OC, PAHs and BTEX. • Trace metals and unregulated emissions from biodiesel fuelled diesel engines. • Influence of aftertreatment devices and injection strategy on biodiesel particulates. • Characterization of biodiesel particulate size-number distribution. - Abstract: Compression ignition (CI) engines are the most popular prime-movers for transportation sector as well as for stationary applications. Petroleum reserves are rapidly and continuously depleting at an alarming pace and there is an urgent need to find alternative energy resources to control both, the global warming and the air pollution, which is primarily attributed to combustion of fossil fuels. In last couple of decades, biodiesel has emerged as the most important alternative fuel candidate to mineral diesel. Numerous experimental investigations have confirmed that biodiesel results in improved engine performance, lower emissions, particularly lower particulate mass emissions vis-à-vis mineral diesel and is therefore relatively more environment friendly fuel, being renewable in nature. Environmental and health effects of particulates are not simply dependent on the particulate mass emissions but these change depending upon varying physical and chemical characteristics of particulates. Particulate characteristics are dependent on largely unpredictable interactions between engine technology, after-treatment technology, engine operating conditions as well as fuel and lubricating oil properties. This review paper presents an exhaustive summary of literature on the effect of biodiesel and its blends on exhaust particulate’s physical characteristics (such as particulate mass, particle number-size distribution, particle surface area-size distribution, surface morphology) and chemical characteristics (such as elemental and organic carbon content, speciation of polyaromatic

  2. Risk-based configuration control

    International Nuclear Information System (INIS)

    Szikszai, T.

    1997-01-01

    The presentation discusses the following issues: The Configuration Control; The Risk-based Configuration Control (during power operation mode, and during shutdown mode). PSA requirements. Use of Risk-based Configuration Control System. Configuration Management (basic elements, benefits, information requirements)

  3. Experimental study of a RF plasma source with helicon configuration in the mix Ar/H_2. Application to the chemical etching of carbon materials surfaces in the framework of the plasma-wall interactions studies of ITER's divertor

    International Nuclear Information System (INIS)

    Bieber, T.

    2012-01-01

    The issue of the interaction wall-plasma is important in thermonuclear devices. The purpose of this work is to design a very low pressure atomic plasma source in order to study chemical etching of carbon surfaces in the same conditions as edge plasma in tokamaks. The experimental work has consisted in 2 stages: first, the characterisation of the new helicon configuration reactor developed for this research and secondly the atomic hydrogen source used for the chemical etching. The first chapter recalls what thermonuclear fusion is. The helicon configuration reactor as well as its diagnostics (optical emission spectroscopy, laser induced fluorescence - LIF, and Langmuir probe) are described in the second chapter. The third chapter deals with the different coupling modes (RF power and plasma) identified in pure argon plasmas and how they are obtained by setting experimental parameters such as injected RF power, magnetic fields or pressure. The fourth chapter is dedicated to the study of the difference in behavior between the electronic density and the relative density of metastable Ar"+ ions. The last chapter presents the results in terms of mass losses of the carbon material surfaces obtained with the atomic hydrogen source. (A.C.)

  4. Interaction of 4p54dN+1 and 4p64dN-14f configurations and its influence on the photoexcitation and emission spectra in the isoelectronic and isonuclear sequences

    International Nuclear Information System (INIS)

    Kucas, S; Karazija, R; Jonauskas, V; Momkauskaite, A

    2009-01-01

    The strong interaction of 4p 5 4d N+1 + 4p 6 4d N-1 4f configurations and its influence on the photoexcitation and emission spectra corresponding to the excitations from the ground level of 4p 6 4d N have been considered. The results are presented for the isoelectronic sequences from the ionization degree q = 5 up to q = 29-37 as well as for the isonuclear sequences of Sn q+ and W q+ . It is shown that depending on the number of 4d electrons, the variation of spectra in the isoelectronic sequences corresponds to three different types. At N = 4 and N = 6-9, the strong concentration of lines takes place in the whole isoelectronic sequence, except for small ionization degrees. At N ≤ 3, the width of photoexcitation and emission spectra also obtains a relatively larger value at small ionization degrees, decreases with ionization degree rising, but tends to increase again at large ionization degrees. In the whole isoelectronic sequence, a very narrow group of a few intense lines is obtained for N = 5. The transitions from the excited levels mainly proceed to the lowest level of the ground configuration; it is the reason for the similarity of photoexcitation and emission spectra. The quenching of many lines and the concentration of line strengths in a few transitions indicate the existence of some wavefunction basis with strict selection rules for dipole transitions.

  5. ANALIZA NIEZAWODNOŚCI STACJI UZDATNIANIA WODY

    Directory of Open Access Journals (Sweden)

    Barbara TCHÓRZEWSKA-CIEŚLAK

    Full Text Available Systemy zbiorowego zaopatrzenia w wodę składają się z połączonych ze sobą elementów (podsystemów stanowiących integralna całość, współpracujących ze sobą w sposób ciągły w celu zapewnienia dla konsumentów wody o odpowiedniej jakości. W przypadku gdy jakość wody w źródle nie odpowiada normatywom stawianym wodzie przeznaczonej do spożycia przez ludzi, woda musi być poddana procesom uzdatniania. Niezawodność funkcjonowania stacji uzdatniania wody jest jednym z podstawowych elementów szeroko rozumianej analizy niezawodności i bezpieczeństwa całego systemu zbiorowego zaopatrzenia w wodę. Niezawodność dostawy wody polega na zapewnieniu stabilnych warunków, umożliwiających pokrycie bieżącego i perspektywicznego zapotrzebowania na wodę w odpowiedniej ilości i wymaganej jakości w dowolnym, dogodnym dla konsumentów wody czasie. W pracy przedstawiono podstawy analizy niezawodności, podano podstawowe miary oraz zasady wykorzystania struktur niezawodnościowych. Obliczenia wykonano dla stacji uzdatniania wody na podstawie schematu niezwodnościowego metodą jednoparametryczną. Na podstawie danych z eksploatacyjnych stacji uzdatniania wody (SUW wchodzącej w skład systemu zbiorowego zaopatrzenia w wodę miasta liczącego ok 80 tys. mieszkańców sporządzono schemat niewodności stacji oraz przeprowadzono obliczenia wskaźnika gotowości K. W metodzie wykorzystano podstawowe struktury niezawodnościowe. Wyznaczoną miarę niezawodności porównano z wartościami kryterialnymi.

  6. Language Practices in the Ci-Classroom

    DEFF Research Database (Denmark)

    Mourtou, Eleni

    2014-01-01

    Prelingually deafened children are nowadays likely to receive a cochlear implant (ci). As these children do their language acquisition with a cochlear implant they require a constant rehabilitation and support. Educational staff is instructed on how to work with children with ci in form...... of guidelines and workshops. This paper discusses language practices used in the setting of a school for cochlear-implanted children. These children encounter language and pronunciation problems that accompany prelingual deafness and hearing with a cochlear implant. I examine two practices, which are used...

  7. A configural dominant account of contextual cueing: Configural cues are stronger than colour cues.

    Science.gov (United States)

    Kunar, Melina A; John, Rebecca; Sweetman, Hollie

    2014-01-01

    Previous work has shown that reaction times to find a target in displays that have been repeated are faster than those for displays that have never been seen before. This learning effect, termed "contextual cueing" (CC), has been shown using contexts such as the configuration of the distractors in the display and the background colour. However, it is not clear how these two contexts interact to facilitate search. We investigated this here by comparing the strengths of these two cues when they appeared together. In Experiment 1, participants searched for a target that was cued by both colour and distractor configural cues, compared with when the target was only predicted by configural information. The results showed that the addition of a colour cue did not increase contextual cueing. In Experiment 2, participants searched for a target that was cued by both colour and distractor configuration compared with when the target was only cued by colour. The results showed that adding a predictive configural cue led to a stronger CC benefit. Experiments 3 and 4 tested the disruptive effects of removing either a learned colour cue or a learned configural cue and whether there was cue competition when colour and configural cues were presented together. Removing the configural cue was more disruptive to CC than removing colour, and configural learning was shown to overshadow the learning of colour cues. The data support a configural dominant account of CC, where configural cues act as the stronger cue in comparison to colour when they are presented together.

  8. The LHCb configuration database

    CERN Document Server

    Abadie, Lana; Gaspar, Clara; Jacobsson, Richard; Jost, Beat; Neufeld, Niko

    2005-01-01

    The Experiment Control System (ECS) will handle the monitoring, configuration and operation of all the LHCb experimental equipment. All parameters required to configure electronics equipment under the control of the ECS will reside in a configuration database. The database will contain two kinds of information: 1.\tConfiguration properties about devices such as hardware addresses, geographical location, and operational parameters associated with particular running modes (dynamic properties). 2.\tConnectivity between devices : this consists of describing the output and input connections of a device (static properties). The representation of these data using tables must be complete so that it can provide all the required information to the ECS and must cater for all the subsystems. The design should also guarantee a fast response time, even if a query results in a large volume of data being loaded from the database into the ECS. To fulfil these constraints, we apply the following methodology: Determine from the d...

  9. Drupal 8 configuration management

    CERN Document Server

    Borchert, Stefan

    2015-01-01

    Drupal 8 Configuration Management is intended for people who use Drupal 8 to build websites, whether you are a hobbyist using Drupal for the first time, a long-time Drupal site builder, or a professional web developer.

  10. Configuration by Modularisation

    DEFF Research Database (Denmark)

    Riitahuhta, Asko; Andreasen, Mogens Myrup

    1998-01-01

    Globally operating companies have realized that locally customized products and services are today the prerequisite for the success. The capability or the paradigm to act locally in global markets is called Mass Customization [Victor 1997]. The prerequisite for Mass Customization is Configuration...... Management and i Configuration Management the most important means is Modularisation.The goal of this paper is to show Configuration Management as a contribution to the Mass Customisation and Modularisation as a contribution to the industrialisation of the design area [Andreasen 1997]. A basic model...... for the creation of a structured product family is presented and examples are given. The concepts of a novel Dynamic Modularisation method, Metrics for Modularisation and Design for Configurability are presented....

  11. Configuration Management Automation (CMA) -

    Data.gov (United States)

    Department of Transportation — Configuration Management Automation (CMA) will provide an automated, integrated enterprise solution to support CM of FAA NAS and Non-NAS assets and investments. CMA...

  12. Computer software configuration management

    International Nuclear Information System (INIS)

    Pelletier, G.

    1987-08-01

    This report reviews the basic elements of software configuration management (SCM) as defined by military and industry standards. Several software configuration management standards are evaluated given the requirements of the nuclear industry. A survey is included of available automated tools for supporting SCM activities. Some information is given on the experience of establishing and using SCM plans of other organizations that manage critical software. The report concludes with recommendations of practices that would be most appropriate for the nuclear power industry in Canada

  13.  Spis treści

    Directory of Open Access Journals (Sweden)

    Mieczysław Dobija

    2014-04-01

    Full Text Available  Od Zespołu Redakcyjnego ............................................................................... 5 Mieczysław Dobija – Rachunkowość w systemie pomiaru aktywności ekonomicznej państwa – Accounting as part of an economic activity measurement system ............... 7 Renata Dyląg, Ewelina Puchalska – Raportowanie zagadnień środowiskowych i społecznych – Reporting on social and environmental issues .............................................. 23 Jacek Gad – Sprawozdanie z wyniku całościowego jako źródło informacji na temat kapitałowych przychodów i kosztów – doświadczenia polskiego i niemieckiego rynku kapitałowego – Statement of comprehensive income as a source of information on capital income and expenses – experience of Polish and German capital markets...... 47 Piotr Luty – Ocena kondycji finansowej łączących się spółek na przykładzie jednostek z wybranych województw Polski Zachodniej – Assessment of financial position of merging companies based on selected provinces of Western Poland ............................................................................ 69 Irena Sobańska – Znaczenie dorobku naukowego Profesor Elżbiety Burzym dla rozwoju nauki i praktyki rachunkowości w Polsce – The importance of Professor Elżbieta Burzym’s contribution to the development of accounting theory, research and practice in Poland ........................ 83 Arleta Szadziewska – Rachunkowość jako źródło informacji na temat realizacji strategii społecznej odpowiedzialności biznesu – Accounting as a source of information for CSR strategy ............................. 95 Halina Waniak-Michalak – Informacja o pracy wolontariuszy w sprawozdaniach organizacji pożytku publicznego w Polsce – Information on volunteer labour in reports of public benefit organizations in Poland ............................................................................................................ 125

  14. Control Configuration Selection for Multivariable Descriptor Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2012-01-01

    Control configuration selection is the procedure of choosing the appropriate input and output pairs for the design of SISO (or block) controllers. This step is an important prerequisite for a successful industrial control strategy. In industrial practices it is often the case that the system, whi...... is that it can be used to propose a richer sparse or block diagonal controller structure. The interaction measure is used for control configuration selection of the linearized CSTR model with descriptor from....

  15. Cognitivismo e ciência cognitiva

    Directory of Open Access Journals (Sweden)

    Marcos Barbosa de Oliveira

    1990-01-01

    Full Text Available O objetivo da comunicação é caracterizar uma escola de pensamento-o cognitivismo-e a disciplina a que ela deu origem. Depois de um breve apanhado das origens do cognitivismo descrevem-se os princípios ontológicos e metodológicos que o definem. Mostra-se a seguir a relação que há entre os computadores e a idéia funcionalista de considerar a mente como um sistema cujos elementos são caracterizados por suas funções, e não por sua constituição material. Discute-se finalmente a natureza e o nome da disciplina gerada pelo cognitivismo, sugerindo-se que se trata de uma proto-ciência, a qual deve ser denominada "Estudos Cognitivos" de preferência a "Ciência Cognitiva".

  16. Reference frame for Product Configuration

    DEFF Research Database (Denmark)

    Ladeby, Klaes Rohde; Oddsson, Gudmundur Valur

    2011-01-01

    a reference frame for configuration that permits 1) a more precise understanding of a configuration system, 2) a understanding of how the configuration system relate to other systems, and 3) a definition of the basic concepts in configuration. The total configuration system, together with the definition...

  17. Kierunki zmiansprawozdawczości finansowej

    Directory of Open Access Journals (Sweden)

    Zbigniew Luty

    2010-05-01

    Full Text Available W artykule wskazano na możliwe kierunki zmian w sprawozdawczości finansowej w najbliższych latach. Wymieńmy najważniejsze: 1 bazą jest informacja oparta na dokumentacji księgowej w ujęciu historycznym, 2 sprawozdania celowe (dedykowane, 3 informacja finansowa jako towar na specyficznym rynku sprawozdań, 4 prawo bilansowe tworzone z minimalnym wpływem lobbingu inwestorów.

  18. Remembering facial configurations.

    Science.gov (United States)

    Bruce, V; Doyle, T; Dench, N; Burton, M

    1991-02-01

    Eight experiments are reported showing that subjects can remember rather subtle aspects of the configuration of facial features to which they have earlier been exposed. Subjects saw several slightly different configurations (formed by altering the relative placement of internal features of the face) of each of ten different faces, and they were asked to rate the apparent age and masculinity-femininity of each. Afterwards, subjects were asked to select from pairs of faces the configuration which was identical to one previously rated. Subjects responded strongly to the central or "prototypical" configuration of each studied face where this was included as one member of each test pair, whether or not it had been studied (Experiments 1, 2 and 4). Subjects were also quite accurate at recognizing one of the previously encountered extremes of the series of configurations that had been rated (Experiment 3), but when unseen prototypes were paired with seen exemplars subjects' performance was at chance (Experiment 5). Prototype learning of face patterns was shown to be stronger than that for house patterns, though both classes of patterns were affected equally by inversion (Experiment 6). The final two experiments demonstrated that preferences for the prototype could be affected by instructions at study and by whether different exemplars of the same face were shown consecutively or distributed through the study series. The discussion examines the implications of these results for theories of the representation of faces and for instance-based models of memory.

  19. Configuration Control Office

    CERN Multimedia

    Beltramello, O

    In order to enable Technical Coordination to manage the detector configuration and to be aware of all changes in this configuration, a baseline of the envelopes has been created in April 2001. Fifteen system and multi-system envelope drawings have been approved and baselined. An EDMS file is associated with each approved envelope, which provides a list of the current known unsolved conflicts related to the envelope and a list of remaining drawing inconsistencies to be corrected. The envelope status with the associated drawings and EDMS file can be found on the web at this adress: http://atlasinfo.cern.ch/Atlas/TCOORD/Activities/Installation/Configuration/ Any modification in the baseline has to be requested via the Engineering Change Requests. The procedure can be found under: http://atlasinfo.cern.ch/Atlas/TCOORD/Activities/TcOffice/Quality/ECR/ TC will review all the systems envelopes in the near future and manage conflict resolution with the collaboration of the systems.

  20. The LHCb configuration database

    CERN Document Server

    Abadie, L; Van Herwijnen, Eric; Jacobsson, R; Jost, B; Neufeld, N

    2005-01-01

    The aim of the LHCb configuration database is to store information about all the controllable devices of the detector. The experiment's control system (that uses PVSS ) will configure, start up and monitor the detector from the information in the configuration database. The database will contain devices with their properties, connectivity and hierarchy. The ability to store and rapidly retrieve huge amounts of data, and the navigability between devices are important requirements. We have collected use cases to ensure the completeness of the design. Using the entity relationship modelling technique we describe the use cases as classes with attributes and links. We designed the schema for the tables using relational diagrams. This methodology has been applied to the TFC (switches) and DAQ system. Other parts of the detector will follow later. The database has been implemented using Oracle to benefit from central CERN database support. The project also foresees the creation of tools to populate, maintain, and co...

  1. Oxygen configurations in silica

    International Nuclear Information System (INIS)

    Chelikowsky, James R.; Chadi, D. J.; Binggeli, N.

    2000-01-01

    We propose a transition state for oxygen in silica. This state is produced by the insertion of an oxygen molecule into the Si-O-Si bond, i.e., it consists of producing a Si-O-O-O-Si bond. This state allows molecular oxygen diffusion in silica without breaking the molecular O 2 bond and it is energetically more stable than a peroxy configuration. This configuration may allow for exchange of molecular oxygen with the oxygen in the silica framework. (c) 2000 The American Physical Society

  2.  Spis treści

    Directory of Open Access Journals (Sweden)

    ANNA BARTOSZEWICZ

    2015-03-01

    Full Text Available  Od Zespołu Redakcyjnego – Editorial .......................................................................................................... 7 Anna Bartoszewicz – Praktyczna realizacja Programu zapewnienia i poprawy jakości w komórkach audytu wewnętrznego na wybranych przykładach – Implementation of Quality Assurance and Improvement Program by internal audit teams on selected examples ................................................................ 9 Anna Białek-Jaworska, Natalia Nehrebecka – Struktura kapitałowa przedsiębiorstw w świetle wyników badań – Capital structure of companies in the light of research results ..................... 29 Magda Chraścina – Determinanty tworzenia rezerw oraz ich skutki bilansowo- -wynikowe na przykładzie spółek notowanych na Giełdzie Papierów Wartościowych w Warszawie – Determinants of creating provisions and their effect on the balance sheet and income statement on the example of companies listed on the Warsaw Stock Exchange .................................................................................................. 53 Małgorzata Garstka – Dobry obyczaj jako norma kształtująca zachowanie księgowych – Good practice as a norm shaping the behavior of accountants ...................... 73 Przemysław Kabalski, Joanna Szwajcar – Feminizacja studiów w zakresie rachunkowości w Polsce – przyczyny i skutki – Feminization of accounting studies in Poland – causes and consequences .. 85 Anna Kasperowicz – Znaki i kody rachunkowości w procesie komunikacji – Accounting signs and codes in the communication process .......................... 107 Marcin Kędzior – Dobrowolne stosowanie MSSF przez spółki giełdowe w wybranych krajach Europy Zachodniej – Voluntary adoption of IFRS by listed companies in selected Western European countries ................................................................................................. 123 Ewelina Zarzycka

  3. Control of divertor configuration in JT-60

    International Nuclear Information System (INIS)

    Yoshino, R.; Kukuchi, M.; Ninomiya, H.; Yoshida, H.; Tsuji, S.; Hosogane, N.; Seki, S.

    1985-01-01

    The control algorithm of JT-60 divertor configuration is presented. JT-60 has five types of poloidal magnetic field coil with each power supply in order to regulate the control objectives mentioned above. However, if one controls each objective by each coil current independently, there must inevitably occur large interaction between control objectives. Because the relation between control objectives and coil currents is complicated. This situation may be the same with a fusion reactor device. For making it possible to control each objective independently without causing large interaction, the authors adopt the noninteracting control algorithm. Hence, this report demonstrates the availability of this method to the control of JT-60 divertor configuration

  4. Stirling Engine Configuration Selection

    Directory of Open Access Journals (Sweden)

    Jose Egas

    2018-03-01

    Full Text Available Unlike internal combustion engines, Stirling engines can be designed to work with many drive mechanisms based on the three primary configurations, alpha, beta and gamma. Hundreds of different combinations of configuration and mechanical drives have been proposed. Few succeed beyond prototypes. A reason for poor success is the use of inappropriate configuration and drive mechanisms, which leads to low power to weight ratio and reduced economic viability. The large number of options, the lack of an objective comparison method, and the absence of a selection criteria force designers to make random choices. In this article, the pressure—volume diagrams and compression ratios of machines of equal dimensions, using the main (alpha, beta and gamma crank based configurations as well as rhombic drive and Ross yoke mechanisms, are obtained. The existence of a direct relation between the optimum compression ratio and the temperature ratio is derived from the ideal Stirling cycle, and the usability of an empirical low temperature difference compression ratio equation for high temperature difference applications is tested using experimental data. It is shown that each machine has a different compression ratio, making it more or less suitable for a specific application, depending on the temperature difference reachable.

  5. Global Value Chain Configuration

    DEFF Research Database (Denmark)

    Hernandez, Virginia; Pedersen, Torben

    2017-01-01

    modes chosen and the different ways of coordinating them. We also examine the outcomes of a global value chain configuration in terms of performance and upgrading. Our aim is to review the state of the art of these issues, identify research gaps and suggest new lines for future research that would...

  6. Inclusive Services Innovation Configuration

    Science.gov (United States)

    Holdheide, Lynn R.; Reschly, Daniel J.

    2011-01-01

    Teacher preparation to deliver inclusive services to students with disabilities is increasingly important because of changes in law and policy emphasizing student access to, and achievement in, the general education curriculum. This innovation configuration identifies the components of inclusive services that should be incorporated in teacher…

  7. Ansible configuration management

    CERN Document Server

    Hall, Daniel

    2015-01-01

    This book is intended for anyone who wants to learn Ansible starting from the basics. Some experience of how to set up and configure Linux machines and a working knowledge of BIND, MySQL, and other Linux daemons is expected.

  8. Multi dimentional modeling of a CI engine

    Energy Technology Data Exchange (ETDEWEB)

    Koten, Hasan; Yilmaz, Mustafa; Zafer Gul, M. [Marmara University Mechanical Engineering Department (Turkey)], E-mail: hasan.koten@marmara.edu.tr

    2011-07-01

    With the coming shortage of fossil fuels and rising concerns about the environment, it is important to develop new technologies that reduce both energy consumption and pollution at the same time. In the transportation sector, new combustion processes are under development to provide clean diesel combustion with no particulate and NOx emissions. However, these processes have issues such as limited power output, high levels of unburned hydrocarbons, and carbon monoxide emissions. The aim of this paper is to determine in-cylinder flow characteristics to improve combustion performance. Combustion modeling was performed using the ECFM-3Z combustion model and 1D dynamic model and calculations on the configuration of a direct injection diesel engine were made. This study showed that the new ECFM-3Z combustion model provides results in accordance with previous research but that further studies are needed to determine the optimum engine parameters.

  9. Kuhn e as ciências sociais

    Directory of Open Access Journals (Sweden)

    Jesus de Paula Assis

    1993-12-01

    Full Text Available No texto, são expostos os motivos básicos pelos quais o vocabulário emprestado de Thomas Kuhn - notadamente o termo paradigma - e o modelo de desenvolvimento científico exposto pelo autor em seu A estrutura das revoluções científicas foram tomados de empréstimo em textos que discutem a epistemologia das ciências sociais. A conclusão é que as supostas aplicações do modelo kuhniano às ciências sociais se baseiam em leitura que não encontra qualquer apoio no autor e, principalmente, obscurecem as implicações mais amplas de sua obra.The article shows for what reasons the vocabulary and the model for scientific growth of Thomas Kuhn were borrowed by epistemologists of the social sciences. The conclusion is that the texts produced in this vein are based in a shallow understanding of the author's main implications.

  10. O TOŻSAMOŚCI I POLITYCE

    Directory of Open Access Journals (Sweden)

    Katarzyna Warmińska

    2015-03-01

    Full Text Available Ostatnie dekady przyniosły znaczące zmiany w sferze stosunków etnicznych w Polsce. Można było zaob- serwować wzrastającą aktywność społeczności mniejszościowych, które stają się w coraz większym stopniu aktywnymi, coraz lepiej zorganizowanymi aktorami na scenie publicznej. W bardziej otwarty sposób komunikują swoje potrzeby, cele i wizje świata. Chcąc uchwycić istotę tych przemian postanowiłam zaaplikować, do ich analizy, koncepcję polityki tożsamości. Moim celem jest ukazanie swoistej „logiki” działania politycznego grup tożsamościowych, ze szczególnym uwzględnieniem jego wymiaru etnicznego z jednoczesnym wskazaniem na pożytek z zastosowania tego pojęcia do analizy zjawisk etnicznych w Polsce. Jako empiryczną egzemplifikację potraktowałam społeczność kaszubską.

  11. Configuring the development space for conceptualization

    DEFF Research Database (Denmark)

    Brønnum, Louise; Clausen, Christian

    2013-01-01

    This paper addresses issues of conceptualization in the early stages of concept development noted as the Front End of Innovation [FEI]. We examine this particular development space as a socio technical space where a diversity of technological knowledge, user perspectives and organizational agendas...... meet and interact. Based on a case study from an industrial medical company, the paper addresses and analyses the configuration of the development space in a number of projects aiming to take up user oriented perspectives in their activities. It presents insights on how the FEI was orchestrated...... and staged and how different elements and objects contributed to the configuration of the space in order to make it perform in a certain way. The analysis points at the importance of the configuration processes and indicate how these configurations often may act as more or less hidden limitations on concept...

  12. On the nature of the symbiotic binary CI Cygni

    International Nuclear Information System (INIS)

    Kenyon, S.J.; Oliversen, N.A.; Mikolajewska, J.; Mikolajewski, M.; Stencel, R.E.

    1991-01-01

    An analysis of ultraviolet and optical spectroscopy is presented for the symbiotic binary CI Cyg. This system contains an M5 II asymptotic branch giant Mg of about 1.5 solar mass, transfering material at a few times 0.00001 solar mass/yr into a large accretion disk surrounding a main-sequence star with Mh of about 0.5 solar mass. A boundary layer at the inner edge of the disk photoionizes a small nebula approximately confined to the Roche volume of the accreting star. An extended, more highly ionized region forms when material ejected from the disk interacts with the red giant wind. 115 refs

  13. Natureza e ciências sociais

    Directory of Open Access Journals (Sweden)

    Gloria Maria Vargas

    2003-12-01

    Full Text Available A construção do sentido do termo natureza abrange diferentes áreas do conhecimento e tem sido objeto de reflexão tanto das ciências naturais quanto sociais. Nos desdobramentos do conhecimento produzido sobre esta temática existem diversas abordagens que, da perspectiva das ciências sociais, podem ser identificadas. O propósito deste artigo é considerar algumas dessas abordagens e relacioná-las com as novas práticas sociais que determinam formas de intervenção inéditas sobre a natureza, e que colocam questões para estas ciências, enquanto produtoras de conhecimento sobre o tema. De igual forma, explicita-se a substituição deste termo pelo de ambiente e, posteriormente, o aparecimento do desenvolvimento sustentável, como parte do cabedal conceitual com que a problemática em torno das relações naturezasociedade é abordada nas ciências sociais.La construcción del sentido del término naturaleza abarca diferentes áreas del conocimiento y ha sido objeto de reflexión tanto de las ciencias naturales como sociales. Los desdoblamientos del conocimiento producido sobre este tema muestran que existen diversos abordajes que pueden ser identificados desde la perspectiva de las ciencias sociales. El objetivo de este artículo es considerar algunos de esos abordajes y relacionarlos con las nuevas prácticas sociales que determinan formas de intervención inéditas sobre la naturaleza y que sugieren cuestionamientos para estas ciencias, como productoras de conocimiento sobre este tema. De igual manera, se explicita la substitución de este término por el de ambiente e, posteriormente, el aparecimiento del término desarrollo sostenible como parte del acervo conceptual con que es abordada la problemática alrededor de las relaciones naturaleza-sociedad en las ciencias sociales.The construction of the term nature involves different areas of knowledge and has been the object of inquiry of both natural and social sciences. The knowledge

  14. CiOpt: a program for optimization of the frequency response of linear circuits

    OpenAIRE

    Miró Sans, Joan Maria; Palà Schönwälder, Pere

    1991-01-01

    An interactive personal-computer program for optimizing the frequency response of linear lumped circuits (CiOpt) is presented. CiOpt has proved to be an efficient tool in improving designs where the inclusion of more accurate device models distorts the desired frequency response, as well as in device modeling. The outputs of CiOpt are the element values which best match the obtained and the desired frequency response. The optimization algorithms used (the Fletcher-Powell and Newton's methods,...

  15. Analyzing Visibility Configurations.

    Science.gov (United States)

    Dachsbacher, C

    2011-04-01

    Many algorithms, such as level of detail rendering and occlusion culling methods, make decisions based on the degree of visibility of an object, but do not analyze the distribution, or structure, of the visible and occluded regions across surfaces. We present an efficient method to classify different visibility configurations and show how this can be used on top of existing methods based on visibility determination. We adapt co-occurrence matrices for visibility analysis and generalize them to operate on clusters of triangular surfaces instead of pixels. We employ machine learning techniques to reliably classify the thus extracted feature vectors. Our method allows perceptually motivated level of detail methods for real-time rendering applications by detecting configurations with expected visual masking. We exemplify the versatility of our method with an analysis of area light visibility configurations in ray tracing and an area-to-area visibility analysis suitable for hierarchical radiosity refinement. Initial results demonstrate the robustness, simplicity, and performance of our method in synthetic scenes, as well as real applications.

  16. Mechanical configuration and maintenance

    International Nuclear Information System (INIS)

    Brown, T.G.; Casini, G.; Churakov, G.F.

    1982-01-01

    The INTOR engineering design has been strongly influenced by considerations for assembly and maintenance. A maintenance philosophy was established at the outset of the conceptual design to insure that the tokamak configuration would be developed to accommodate maintenance requirements. The main features of the INTOR design are summarized in this paper with primary emphasis on the impact of maintenance considerations. The most apparent configuration design feature is the access provided for torus maintenance. Particular attention was given to the size and location of superconducting magnets and the location of vacuum boundaries. All of the poloidal field (PF) coils are placed outside of the bore of the toroidal field (TF) coils and located above and below an access opening between adjacent TF coils through which torus sectors are removed. A magnet structural configuration consisting of mechanically attached reinforcing members has been designed which facilitates the open access space for torus sector removal. For impurity control, a single null poloidal divertor was selected over a double null design in order to maintain sufficient access for pumping and maintenance of the collector. A double null divertor was found to severely limit access to the torus with the addition of divertor collectors and pumping at the top. For this reason, a single null concept was selected in spite of the more difficult design problems associated with the required asymmetric PF system and higher particle loadings

  17. CiF-CK: An Architecture for Social NPCs in Commercial Games

    NARCIS (Netherlands)

    Guimaraes, Manuel; Santos, Pedro A.; Jhala, Arnav

    2018-01-01

    We present and describe CiF-CK — a social agent architecture that models reasoning about persistent social interactions to improve narrative engagement and play experience for human interactors. The architecture is inspired by McCoy et al’s Comme il-Faut (CiF) architecture that represented

  18. Lessons Learned in Designing User-configurable Modular Robotics

    DEFF Research Database (Denmark)

    Lund, Henrik Hautop

    2013-01-01

    User-configurable robotics allows users to easily configure robotic systems to perform task-fulfilling behaviors as desired by the users. With a user configurable robotic system, the user can easily modify the physical and func-tional aspect in terms of hardware and software components of a robotic...... with the semi-autonomous com-ponents of the user-configurable robotic system in interaction with the given environment. Components constituting such a user-configurable robotic system can be characterized as modules in a modular robotic system. Several factors in the definition and implementation...

  19. Computational methods for stellerator configurations

    International Nuclear Information System (INIS)

    Betancourt, O.

    1992-01-01

    This project had two main objectives. The first one was to continue to develop computational methods for the study of three dimensional magnetic confinement configurations. The second one was to collaborate and interact with researchers in the field who can use these techniques to study and design fusion experiments. The first objective has been achieved with the development of the spectral code BETAS and the formulation of a new variational approach for the study of magnetic island formation in a self consistent fashion. The code can compute the correct island width corresponding to the saturated island, a result shown by comparing the computed island with the results of unstable tearing modes in Tokamaks and with experimental results in the IMS Stellarator. In addition to studying three dimensional nonlinear effects in Tokamaks configurations, these self consistent computed island equilibria will be used to study transport effects due to magnetic island formation and to nonlinearly bifurcated equilibria. The second objective was achieved through direct collaboration with Steve Hirshman at Oak Ridge, D. Anderson and R. Talmage at Wisconsin as well as through participation in the Sherwood and APS meetings

  20. Valence configurations in 214Rn

    International Nuclear Information System (INIS)

    Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.

    1987-01-01

    Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)

  1. Static Code Analysis with Gitlab-CI

    CERN Document Server

    Datko, Szymon Tomasz

    2016-01-01

    Static Code Analysis is a simple but efficient way to ensure that application’s source code is free from known flaws and security vulnerabilities. Although such analysis tools are often coming with more advanced code editors, there are a lot of people who prefer less complicated environments. The easiest solution would involve education – where to get and how to use the aforementioned tools. However, counting on the manual usage of such tools still does not guarantee their actual usage. On the other hand, reducing the required effort, according to the idea “setup once, use anytime without sweat” seems like a more promising approach. In this paper, the approach to automate code scanning, within the existing CERN’s Gitlab installation, is described. For realization of that project, the Gitlab-CI service (the “CI” stands for "Continuous Integration"), with Docker assistance, was employed to provide a variety of static code analysers for different programming languages. This document covers the gene...

  2. Filosofia da ciência e ensino da ciência: uma analogia

    Directory of Open Access Journals (Sweden)

    Alberto Villani

    2001-01-01

    Full Text Available Neste trabalho, inicialmente explicitaremos nossa compreensão do debate entre Kuhn, Popper, Lakatos e Feyerabend na Conferencia Internacional sobre Filosofia da Ciência (1965, delineando as diferenças nas posições de nossos filósofos. Em seguida apresentaremos um quadro das posições sobre o ensino de ciências, assim como nos parecem caracterizar os último 30 anos de pesquisas na área. Finalmente tentaremos uma aproximação dos dois campos, procurando salientar as implicações que a problemática filosófica teve e tem para uma maior compreensão do ensino de ciências e matemática.

  3. Configuration Management Program Plan

    International Nuclear Information System (INIS)

    1991-01-01

    Westinghouse Savannah River Company (WSRC) has established a configuration management (CM) plan to execute the SRS CM Policy and the requirements of the DOE Order 4700.1. The Reactor Restart Division (RRD) has developed its CM Plan under the SRS CM Program and is implementing it via the RRD CM Program Plan and the Integrated Action Plan. The purpose of the RRD CM program is to improve those processes which are essential to the safe and efficient operation of SRS production reactors. This document provides details of this plan

  4. Od ciężkości astmy do kontroli astmy. Metody oceny kontroli astmy

    Directory of Open Access Journals (Sweden)

    Joanna Mikołajczyk

    2009-09-01

    Full Text Available Według pierwszych wytycznych dotyczących postępowania w astmie leczenie astmy zależy od stopnia jej cięż- kości, określonej na podstawie objawów klinicznych i wskaźników czynności płuc. Ponieważ astma jest chorobą o zmiennym przebiegu, duże znaczenie ma jej ciągła ocena kliniczna i dostosowana do niej modyfikacja leczenia. Niestety, stopień ciężkości nie dopasowuje się elastycznie do odpowiedzi na leczenie. Biorąc ten fakt pod uwagę, światowi eksperci zalecają zmianę w postępowaniu z astmą, przedkładając uzyskanie klinicznej kontroli astmy nad ustaleniem stopnia jej ciężkości, wyróżniając astmę kontrolowaną, częściowo kontrolowaną i niekontrolowaną. Uzyskanie stanu pełnej kontroli astmy formułuje się w raporcie GINA 2006 jako główny cel leczenia. Kontrola astmy odnosi się do stopnia opanowania objawów i byłoby najlepiej, gdyby dotyczyła też markerów zapalenia i patofizjologicznych wykładników choroby. Określenie stopnia kontroli choroby zgodnie z obecnymi założeniami stanowi podstawę wyboru i modyfikacji leczenia – właściwe ustalenie stopnia kontroli astmy wpływa na skuteczność leczenia. Obecnie dostępnych jest wiele metod oceny kontroli astmy, wtym ocena parametrów klinicznych (objawy w ciągu dnia, objawy nocne, stosowanie leków rozszerzających oskrzela, ocena czynności płuc (PEF i FEV1, określenie zaawansowania zapalenia w drogach oddechowych (nieswoista nadreaktywność oskrzeli, stężenie tlenku azotu w powietrzu wydechowym, liczba eozynofili w plwocinie indukowanej. Dostępne są także subiektywnie oceniające kontrolę astmy kwestionariusze badawcze oraz szybkie testy kontroli astmy (ACT, ACQ, ATAQ. Z drugiej strony wciąż nie wypracowano jednoznacznego stanowiska, który z parametrów lub jakie połączenia parametrów najbardziej wiarygodnie określają kontrolę astmy. Ze względu na wieloczynnikową patogenezę astmy wydaje się, iż uzyskanie pe

  5. Term structure of 4d-electron configurations and calculated spectrum in Sn-isonuclear sequence

    International Nuclear Information System (INIS)

    Al-Rabban, Moza M.

    2006-01-01

    Theoretical calculations of term structure are carried out for the ground configurations 4d w , of atomic ions in the Sn isonuclear sequence. Atomic computations are performed to give a detailed account of the transitions in Sn +6 to Sn +13 ions. The spectrum is calculated for the most important excited configurations 4p 5 4d n+1 , 4d n-1 4f 1 , and 4d n-1 5p 1 with respect to the ground configuration 4d n , with n=8-1, respectively. The importance of 4p-4d, 4d-4f, and 4d-5p transitions is stressed, as well as the need for the configuration-interaction CI treatment of the Δn=0 transitions. In the region of importance for extreme ultraviolet (EUV) lithography around 13.4nm, the strongest lines were expected to be 4d n -4p 5 4d n+1 and 4d n -4d n-1 4f 1

  6. Ames Optimized TCA Configuration

    Science.gov (United States)

    Cliff, Susan E.; Reuther, James J.; Hicks, Raymond M.

    1999-01-01

    Configuration design at Ames was carried out with the SYN87-SB (single block) Euler code using a 193 x 49 x 65 C-H grid. The Euler solver is coupled to the constrained (NPSOL) and the unconstrained (QNMDIF) optimization packages. Since the single block grid is able to model only wing-body configurations, the nacelle/diverter effects were included in the optimization process by SYN87's option to superimpose the nacelle/diverter interference pressures on the wing. These interference pressures were calculated using the AIRPLANE code. AIRPLANE is an Euler solver that uses a unstructured tetrahedral mesh and is capable of computations about arbitrary complete configurations. In addition, the buoyancy effects of the nacelle/diverters were also included in the design process by imposing the pressure field obtained during the design process onto the triangulated surfaces of the nacelle/diverter mesh generated by AIRPLANE. The interference pressures and nacelle buoyancy effects are added to the final forces after each flow field calculation. Full details of the (recently enhanced) ghost nacelle capability are given in a related talk. The pseudo nacelle corrections were greatly improved during this design cycle. During the Ref H and Cycle 1 design activities, the nacelles were only translated and pitched. In the cycle 2 design effort the nacelles can translate vertically, and pitch to accommodate the changes in the lower surface geometry. The diverter heights (between their leading and trailing edges) were modified during design as the shape of the lower wing changed, with the drag of the diverter changing accordingly. Both adjoint and finite difference gradients were used during optimization. The adjoint-based gradients were found to give good direction in the design space for configurations near the starting point, but as the design approached a minimum, the finite difference gradients were found to be more accurate. Use of finite difference gradients was limited by the

  7. Gas/liquid flow configurations

    International Nuclear Information System (INIS)

    Bonin, Jacques; Fitremann, J.-M.

    1978-01-01

    Prediction of flow configurations (morphology) for gas/liquid or liquid/vapour mixtures is an important industrial problem which is not yet fully understood. The ''Flow Configurations'' Seminar of Societe Hydrotechnique de France has framed recommendations for investigation of potential industrial applications for flow configurations [fr

  8. Software Configurable Multichannel Transceiver

    Science.gov (United States)

    Freudinger, Lawrence C.; Cornelius, Harold; Hickling, Ron; Brooks, Walter

    2009-01-01

    Emerging test instrumentation and test scenarios increasingly require network communication to manage complexity. Adapting wireless communication infrastructure to accommodate challenging testing needs can benefit from reconfigurable radio technology. A fundamental requirement for a software-definable radio system is independence from carrier frequencies, one of the radio components that to date has seen only limited progress toward programmability. This paper overviews an ongoing project to validate the viability of a promising chipset that performs conversion of radio frequency (RF) signals directly into digital data for the wireless receiver and, for the transmitter, converts digital data into RF signals. The Software Configurable Multichannel Transceiver (SCMT) enables four transmitters and four receivers in a single unit the size of a commodity disk drive, programmable for any frequency band between 1 MHz and 6 GHz.

  9. Configuring the autism epidemic

    DEFF Research Database (Denmark)

    Seeberg, Jens; Christensen, Fie Lund Lindegaard

    2017-01-01

    Autism has been described as an epidemic, but this claim is contested and may point to an awareness epidemic, i.e. changes in the definition of what autism is and more attention being invested in diagnosis leading to a rise in registered cases. The sex ratio of children diagnosed with autism...... is skewed in favour of boys, and girls with autism tend to be diagnosed much later than boys. Building and further developing the notion of ‘configuration’ of epidemics, this article explores the configuration of autism in Denmark, with a particular focus on the health system and social support to families...... with children diagnosed with autism, seen from a parental perspective. The article points to diagnostic dynamics that contribute to explaining why girls with autism are not diagnosed as easily as boys. We unfold these dynamics through the analysis of a case of a Danish family with autism....

  10. Deployable reflector configurations

    Science.gov (United States)

    Meinel, A. B.; Meinel, M. P.; Woolf, N. J.

    Both the theoretical reasons for considering a non-circular format for the Large Deployable Reflector, and a potentially realizable concept for such a device, are discussed. The optimum systems for diffraction limited telescopes with incoherent detection have either a single filled aperture, or two such apertures as an interferometer to synthesize a larger aperture. For a single aperture of limited area, a reflector in the form of a slot can be used to give increased angular resolution. It is shown how a 20 x 8 meter telescope can be configured to fit the Space Shuttle bay, and deployed with relatively simple operations. The relationship between the sunshield design and the inclination of the orbit is discussed. The possible use of the LDR as a basic module to permit the construction of supergiant space telescopes and interferometers both for IR/submm studies and for the entire ultraviolet through mm wave spectral region is discussed.

  11. A Configuration Model of Organizational Culture

    Directory of Open Access Journals (Sweden)

    Daniel Dauber

    2012-01-01

    Full Text Available The article proposes a configuration model of organizational culture, which explores dynamic relationships between organizational culture, strategy, structure, and operations of an organization (internal environment and maps interactions with the external environment (task and legitimization environment. A major feature of the configuration model constitutes its well-defined processes, which connect the elements of the model systematically to each other, such as single- and double-loop learning, operationalization of strategies, legitimization management, and so on. The model is grounded in a large review of literature in different research areas and builds on widely recognized models in the field of organization and culture theory. It constitutes a response to the call for new models, which are able to explain and facilitate the exploration of the empirical complexity that organizations face today. The configuration model of organizational culture is of particular interest to scholars who investigate into cultural phenomena and change over time.

  12. Spectral analysis of 5s25p2(6p+6d+7s) configurations of Ba VI

    International Nuclear Information System (INIS)

    Sharma, M.K.; Tauheed, A.; Rahimullah, K.

    2014-01-01

    The sixth spectrum of barium (Ba VI) has been investigated with the aid of experimental recordings made on a 3-m normal incidence vacuum spectrograph of Antigonish laboratory (Canada) in the wavelength region 300–2080 Å using triggered spark as an excitation source. The spectral analysis has been extended considerably to include new configuration the 5s 2 5p 2 6p in odd parity matrix and the 5s 2 5p 2 6d and 5s 2 5p 2 7s configurations in even parity matrix. Previously reported levels of the ground configuration (5s 2 5p 3 ) and three lowest excited configurations the 5s5p 4 , 5s 2 5p 2 5d and 5s 2 5p 2 6s have been confirmed and the two unknown levels of the 5s 2 5p 2 5d configuration with J=9/2, have now been established through the identification of transitions from the 5s 2 5p 2 6p levels. All twenty one levels of the 5s 2 5p 2 6p configuration and twenty nine levels out of thirty six of the 5s 2 5p 2 6d and 5s 2 5p 2 7s configurations have now been established. Hartree–Fock calculations involving configuration interactions support the analyses. The accuracy of our wavelength measurement is ±0.005 Å for sharp lines. - Highlights: • The spectrum of Ba was recorded on a 3-m spectrograph with triggered spark source. • Atomic transitions for Ba VI were identified to established new energy levels. • CI calculations with relativistic corrections were made for theoretical predictions. • Weighted oscillator strength (gf) and transition probabilities (gA) were calculated

  13. Application of Configurators in Networks

    DEFF Research Database (Denmark)

    Malis, Martin; Hvam, Lars

    2003-01-01

    Shorter lead-time, improved quality of product specifications and better communication with customers and suppliers are benefits derived from the application of configurators. Configurators are knowledge-based IT-systems that can be applied to deal with product knowledge and to support different...... processes in a company. Traditionally, configurators have been used as an internal tool. In this paper focus will be on the application of configurators in a network of companies, and a procedure for developing product configurators in a network of companies will be presented. The aim is to present...... a structured guideline, tools and methods on how to successfully develop configurators in a network perspective. Findings presented in this paper are supported by research in a case company. The results from the empirical work show a huge potential for the application of configurators in networks of companies....

  14. INTERACT

    DEFF Research Database (Denmark)

    Jochum, Elizabeth; Borggreen, Gunhild; Murphey, TD

    This paper considers the impact of visual art and performance on robotics and human-computer interaction and outlines a research project that combines puppetry and live performance with robotics. Kinesics—communication through movement—is the foundation of many theatre and performance traditions ...

  15. Integrating configuration workflows with project management system

    International Nuclear Information System (INIS)

    Nilsen, Dimitri; Weber, Pavel

    2014-01-01

    The complexity of the heterogeneous computing resources, services and recurring infrastructure changes at the GridKa WLCG Tier-1 computing center require a structured approach to configuration management and optimization of interplay between functional components of the whole system. A set of tools deployed at GridKa, including Puppet, Redmine, Foreman, SVN and Icinga, provides the administrative environment giving the possibility to define and develop configuration workflows, reduce the administrative effort and improve sustainable operation of the whole computing center. In this presentation we discuss the developed configuration scenarios implemented at GridKa, which we use for host installation, service deployment, change management procedures, service retirement etc. The integration of Puppet with a project management tool like Redmine provides us with the opportunity to track problem issues, organize tasks and automate these workflows. The interaction between Puppet and Redmine results in automatic updates of the issues related to the executed workflow performed by different system components. The extensive configuration workflows require collaboration and interaction between different departments like network, security, production etc. at GridKa. Redmine plugins developed at GridKa and integrated in its administrative environment provide an effective way of collaboration within the GridKa team. We present the structural overview of the software components, their connections, communication protocols and show a few working examples of the workflows and their automation.

  16. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Ployzou, W.N.

    1991-01-01

    The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei. Our research program consists of a careful theoretical study of the nuclear few-body systems. During the past year we have completed several aspects of this program. We have continued our program of using the trinucleon system to investigate the validity of various realistic nucleon-nucleon potentials. Also, the effects of meson-exchange currents in nuclear systems have been studied. Initial calculations using the configuration-space Faddeev equations for nucleon-deuteron scattering have been completed. With modifications to treat relativistic systems, few-body methods can be applied to phenomena that are sensitive to the structure of the individual hadrons. We have completed a review of Relativistic Hamiltonian Dynamics in Nuclear and Particle Physics for Advances in Nuclear Physics. Although it is called a review, it is a large document that contains a significant amount of new research

  17. Simulator configuration management system

    International Nuclear Information System (INIS)

    Faulent, J.; Brooks, J.G.

    1990-01-01

    The proposed revisions to ANS 3.5-1985 (Section 5) require Utilities to establish a simulator Configuration Management System (CMS). The proposed CMS must be capable of: Establishing and maintaining a simulator design database. Identifying and documenting differences between the simulator and its reference plant. Tracking the resolution of identified differences. Recording data to support simulator certification, testing and maintenance. This paper discusses a CMS capable of meeting the proposed requirements contained in ANS 3.5. The system will utilize a personal computer and a relational database management software to construct a simulator design database. The database will contain records to all reference nuclear plant data used in designing the simulator, as well as records identifying all the software, hardware and documentation making up the simulator. Using the relational powers of the database management software, reports will be generated identifying the impact of reference plant changes on the operation of the simulator. These reports can then be evaluated in terms of training needs to determine if changes are required for the simulator. If a change is authorized, the CMS will track the change through to its resolution and then incorporate the change into the simulator design database

  18. Configurable software for satellite graphics

    Energy Technology Data Exchange (ETDEWEB)

    Hartzman, P D

    1977-12-01

    An important goal in interactive computer graphics is to provide users with both quick system responses for basic graphics functions and enough computing power for complex calculations. One solution is to have a distributed graphics system in which a minicomputer and a powerful large computer share the work. The most versatile type of distributed system is an intelligent satellite system in which the minicomputer is programmable by the application user and can do most of the work while the large remote machine is used for difficult computations. At New York University, the hardware was configured from available equipment. The level of system intelligence resulted almost completely from software development. Unlike previous work with intelligent satellites, the resulting system had system control centered in the satellite. It also had the ability to reconfigure software during realtime operation. The design of the system was done at a very high level using set theoretic language. The specification clearly illustrated processor boundaries and interfaces. The high-level specification also produced a compact, machine-independent virtual graphics data structure for picture representation. The software was written in a systems implementation language; thus, only one set of programs was needed for both machines. A user can program both machines in a single language. Tests of the system with an application program indicate that is has very high potential. A major result of this work is the demonstration that a gigantic investment in new hardware is not necessary for computing facilities interested in graphics.

  19. Combustion Stratification for Naphtha from CI Combustion to PPC

    KAUST Repository

    Vallinayagam, R.; Vedharaj, S.; An, Yanzhao; Dawood, Alaaeldin; Izadi Najafabadi, Mohammad; Somers, Bart; Johansson, Bengt

    2017-01-01

    This study demonstrates the combustion stratification from conventional compression ignition (CI) combustion to partially premixed combustion (PPC). Experiments are performed in an optical CI engine at a speed of 1200 rpm for diesel and naphtha (RON

  20. Configuration studies of LHD plasmas

    International Nuclear Information System (INIS)

    Okamoto, M.

    1997-01-01

    Configuration studies are performed on the plasmas of The Large Helical Device (LHD), the construction of which is almost completed at the National Institute for Fusion Science. The LHD has flexibility as an experimental device and can have various configurations by changing the poloidal magnetic fields, the pitch of the helical coils (pitch parameter), and the ratio of currents flowing in the two helical coils. Characteristics of the plasma are investigated for the standard configuration, the change in the pitch parameter, and the helical axis configuration

  1. Configuration studies of LHD plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Okamoto, Masao

    1997-03-01

    Configuration studies are performed on the plasmas of The Large Helical Device (LHD), the construction of which is almost completed at the National Institute for Fusion Science. The LHD has flexibility as an experimental device and can have various configurations by changing the poloidal magnetic fields, the pitch of the helical coils (pitch parameter), and the ratio of currents flowing in the two helical coils. Characteristics of the plasma are investigated for the standard configuration, the change in the pitch parameter, and the helical axis configuration. (author)

  2. Configuration space Faddeev calculations

    International Nuclear Information System (INIS)

    Payne, G.L.; Klink, W.H.; Polyzou, W.N.

    1989-01-01

    The detailed study of few-body systems provides one of the most effective means for studying nuclear physics at subnucleon distance scales. For few-body systems the model equations can be solved numerically with errors less than the experimental uncertainties. We have used such systems to investigate the size of relativistic effects, the role of meson-exchange currents, and the importance of quark degrees of freedom in the nucleus. Complete calculations for momentum-dependent potentials have been performed, and the properties of the three-body bound state for these potentials have been studied. Few-body calculations of the electromagnetic form factors of the deuteron and pion have been carried out using a front-form formulation of relativistic quantum mechanics. The decomposition of the operators transforming convariantly under the Poincare group into kinematical and dynamical parts has been studies. New ways for constructing interactions between particles, as well as interactions which lead to the production of particles, have been constructed in the context of a relativistic quantum mechanics. To compute scattering amplitudes in a nonperturbative way, classes of operators have been generated out of which the phase operator may be constructed. Finally, we have worked out procedures for computing Clebsch-Gordan and Racah coefficients on a computer, as well as giving procedures for dealing with the multiplicity problem

  3. Configurational entropy of glueball states

    Energy Technology Data Exchange (ETDEWEB)

    Bernardini, Alex E., E-mail: alexeb@ufscar.br [Departamento de Física, Universidade Federal de São Carlos, PO Box 676, 13565-905, São Carlos, SP (Brazil); Braga, Nelson R.F., E-mail: braga@if.ufrj.br [Instituto de Física, Universidade Federal do Rio de Janeiro, Caixa Postal 68528, RJ 21941-972 (Brazil); Rocha, Roldão da, E-mail: roldao.rocha@ufabc.edu.br [CMCC, Universidade Federal do ABC, UFABC, 09210-580, Santo André (Brazil)

    2017-02-10

    The configurational entropy of glueball states is calculated using a holographic description. Glueball states are represented by a supergravity dual picture, consisting of a 5-dimensional graviton–dilaton action of a dynamical holographic AdS/QCD model. The configurational entropy is studied as a function of the glueball spin and of the mass, providing information about the stability of the glueball states.

  4. The benefits of ITER for the portfolio of fusion configurations

    International Nuclear Information System (INIS)

    Goldston, R.J.

    2002-01-01

    Recent plasma science challenges are 1) what limits the pressure in plasmas? (macroscopic stability), 2) how do hot particles and plasma waves interact in the non-linear regime? (wave-particle interactions), 3) what causes plasma transport? (microscopic turbulence and transport) and 4) how can high-temperature plasma and material surface co-exist? (plasma-material interactions). This fusion plasma science is addressed using a 'Portfolio' of configurations, like Stellarator, Tokamak, Spherical Torus, Reversed Field Pinch, Spheromak, and Field Reversed Configuration. Namely, the scientific results from one configuration benefit progress in others. Recent example of this effort can be found in NCSX, NSTX and RFP. ITER will provide very significant benefits to the development of the full fusion portfolio; macroscopic stability, wave-particle interactions, microturbulence and transport, plasma-material interactions, and technical demonstration of an integrated fusion system. (author)

  5. The benefits of ITER for the portfolio of fusion configurations

    Energy Technology Data Exchange (ETDEWEB)

    Goldston, R.J. [Princeton Plasma Physics Lab., NJ (United States)

    2002-10-01

    Recent plasma science challenges are 1) what limits the pressure in plasmas? (macroscopic stability), 2) how do hot particles and plasma waves interact in the non-linear regime? (wave-particle interactions), 3) what causes plasma transport? (microscopic turbulence and transport) and 4) how can high-temperature plasma and material surface co-exist? (plasma-material interactions). This fusion plasma science is addressed using a 'Portfolio' of configurations, like Stellarator, Tokamak, Spherical Torus, Reversed Field Pinch, Spheromak, and Field Reversed Configuration. Namely, the scientific results from one configuration benefit progress in others. Recent example of this effort can be found in NCSX, NSTX and RFP. ITER will provide very significant benefits to the development of the full fusion portfolio; macroscopic stability, wave-particle interactions, microturbulence and transport, plasma-material interactions, and technical demonstration of an integrated fusion system. (author)

  6. Dependence of the energy given by a CI limited to double substitutions with respect to the number of electrons

    International Nuclear Information System (INIS)

    Kutzelnigg, W.; Meunier, A.; Levy, B.; Berthier, G.

    1977-01-01

    Regarding the electronic structure of molecules it is demonstrated that two seemingly different statements are not in conflict but that they are consistent with each other. Namely it is considered and shown that the statement that the energy which is obtained in a configuration interaction calculation limited to double substitutions with respect to a leading configuration contains spurious terms proportional to N 2 , where N is the number of electrons is not in conflict with the statement that the correlation energy accounted for by a configuration interaction limited to double substitution to a model system of N noninteracting subsystems is, for large N, proportional to root N rather than to N. 5 references

  7. Do estilo em ciência e em história das ciências

    Directory of Open Access Journals (Sweden)

    Michel Paty

    2012-08-01

    Full Text Available Ao considerar o conhecimento científico como uma forma de pensamento simbólico, entende-se com isso não simples sistemas de signos, mas conteúdos de pensamento (expressos por conceitos ligados entre si e que fazem sentido, que são, no espaço das representações mentais, os substitutos do "dado objetivo" que se supõe subjazer à experiência que fazemos do "mundo" pelos sentidos e, nesse nível indissociavelmente, pelo entendimento. Esse pensamento simbólico adquire densidade e consistência pela "tecelagem" realizada graças ao trabalho dos pensamentos individuais que se comunicam, social e culturalmente, inscritos no tempo da história. Da tensão dinâmica entre o sujeito do conhecimento, que busca a inteligibilidade (pela operação de sua razão, e a objetividade dos conteúdos que ele se propõe (inicialmente dados, depois modificados ou produzidos, resulta o movimento do pensamento científico e a transformação dos conhecimentos. Esse trabalho do pensamento simbólico é marcado por um estilo próprio a cada um, mas que em parte pode ser comum em contextos, escolas ou tradições. Em ciência e em história das ciências, o estilo intervém em dois níveis: o da abordagem "objetal" da produção das obras pelos cientistas e o da abordagem "reflexiva" da história epistemológica e da filosofia, que se interrogam sobre a significação tanto dos próprios conteúdos de conhecimento quanto do pensamento racional, simbólico, cuja função é manifestá-los.By considering scientific knowledge as a form of symbolic thought, we do not mean by the latter simply systems of signs, but thought contents (expressed by concepts related between them and providing meaning ; they are, in the space of mental representations, the substitutes of the «objectively given» that one supposes to underly the experience of the «world» done through the senses and the understanding, both being indissociable at this level. This symbolic thought gets

  8. Viscous Design of TCA Configuration

    Science.gov (United States)

    Krist, Steven E.; Bauer, Steven X. S.; Campbell, Richard L.

    1999-01-01

    The goal in this effort is to redesign the baseline TCA configuration for improved performance at both supersonic and transonic cruise. Viscous analyses are conducted with OVERFLOW, a Navier-Stokes code for overset grids, using PEGSUS to compute the interpolations between overset grids. Viscous designs are conducted with OVERDISC, a script which couples OVERFLOW with the Constrained Direct Iterative Surface Curvature (CDISC) inverse design method. The successful execution of any computational fluid dynamics (CFD) based aerodynamic design method for complex configurations requires an efficient method for regenerating the computational grids to account for modifications to the configuration shape. The first section of this presentation deals with the automated regridding procedure used to generate overset grids for the fuselage/wing/diverter/nacelle configurations analysed in this effort. The second section outlines the procedures utilized to conduct OVERDISC inverse designs. The third section briefly covers the work conducted by Dick Campbell, in which a dual-point design at Mach 2.4 and 0.9 was attempted using OVERDISC; the initial configuration from which this design effort was started is an early version of the optimized shape for the TCA configuration developed by the Boeing Commercial Airplane Group (BCAG), which eventually evolved into the NCV design. The final section presents results from application of the Natural Flow Wing design philosophy to the TCA configuration.

  9. Qualtiy Issues in Project configured Supply Chains

    DEFF Research Database (Denmark)

    Koch, Christian; Larsen, Casper Schultz

    by configuration by project. In such a setting creating value for the customers and the enterprises becomes dependent of the ability to organise and coordinate in the supply chains. That the configuration is not always successful can be demonstrated by studying the emergence of failures occurring in the supply...... observation period. These were compiled and analysed. The economic consequences are calculated to be 8% of the production costs. The analysis of relations in the supply chain both show relations to materials and knowledge chains and their interaction. Most of the failures were generated in the knowledge...... stream and then occasionally transform into the material stream. The paper proposes initiatives to strengthen partnerships in supply chains and especially at engineer to order production. The contradiction between the permanent enterprise organisation potentially capable of handling purchasing...

  10. Stable configurations in social networks

    Science.gov (United States)

    Bronski, Jared C.; DeVille, Lee; Ferguson, Timothy; Livesay, Michael

    2018-06-01

    We present and analyze a model of opinion formation on an arbitrary network whose dynamics comes from a global energy function. We study the global and local minimizers of this energy, which we call stable opinion configurations, and describe the global minimizers under certain assumptions on the friendship graph. We show a surprising result that the number of stable configurations is not necessarily monotone in the strength of connection in the social network, i.e. the model sometimes supports more stable configurations when the interpersonal connections are made stronger.

  11. A Software Configuration Management Course

    DEFF Research Database (Denmark)

    Asklund, U.; Bendix, Lars Gotfred

    2003-01-01

    Software Configuration Management has been a big success in research and creation of tools. There are also many vendors in the market of selling courses to companies. However, in the education sector Software Configuration Management has still not quite made it - at least not into the university...... curriculum. It is either not taught at all or is just a minor part of a general course in software engineering. In this paper, we report on our experience with giving a full course entirely dedicated to Software Configuration Management topics and start a discussion of what ideally should be the goal...

  12. Device configuration-management system

    International Nuclear Information System (INIS)

    Nowell, D.M.

    1981-01-01

    The Fusion Chamber System, a major component of the Magnetic Fusion Test Facility, contains several hundred devices which report status to the Supervisory Control and Diagnostic System for control and monitoring purposes. To manage the large number of diversity of devices represented, a device configuration management system was required and developed. Key components of this software tool include the MFTF Data Base; a configuration editor; and a tree structure defining the relationships between the subsystem devices. This paper will describe how the configuration system easily accomodates recognizing new devices, restructuring existing devices, and modifying device profile information

  13. Structural Biology of CI from Phage TP901-1

    DEFF Research Database (Denmark)

    Rasmussen, Kim Krighaar

    (CTD), separated by a linker of various lengths. The NTD is responsible for DNA binding and the CTD is responsible for oligomerization of the CI protein. A Helix-turn-Helix motif is usually responsible for DNA binding. This thesis presents a structural characterization of the CI repressor from TP901...... condition of the CTD, responsible for the arrangement of the hexameric CI repressor. The arrangement of the CI repressor for TP901-1 has previously been described to have 32 point group symmetry based on SAXS studies. The CTD crystallizes with P3121 or P3221 symmetry with one molecule in the asymmetric unit......-length CI can only be answered unambiguously by solving the CTD crystal structure or by use of alternative techniques on the full-length CI....

  14. Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions

    Energy Technology Data Exchange (ETDEWEB)

    Harris, Frank E., E-mail: harris@qtp.ufl.edu [Department of Physics, University of Utah, Salt Lake City, Utah 84112, USA and Quantum Theory Project, University of Florida, P.O. Box 118435, Gainesville, Florida 32611 (United States)

    2016-05-28

    Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance r{sub ij}. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators.

  15. Genealogical electronic coupling procedure incorporating the Hartree--Fock interacting space and suitable for degenerate point groups. Application to excited states of BH3

    International Nuclear Information System (INIS)

    Swope, W.C.; Schaefer, H.F. III; Yarkony, D.R.

    1980-01-01

    The use of Clebsch--Gordan-type coupling coefficients for finite point groups is applied to the problem of constructing symmetrized N-electron wave functions (configurations) for use by the Hartree--Fock SCF and CI methods of determining electronic wave functions for molecular systems. The configurations are eigenfunctions of electronic spin operators, and transform according to a particular irreducible representation of the relevant group of spatial operations which leave the Born--Oppenheimer Hamiltonian invariant. The method proposed for constructing the configurations involves a genealogical coupling procedure. It is particularly useful for studies of molecules which belong to a group which has multiply degenerate irreducible representations. The advantage of the method is that it results in configurations which are real linear combinations of determinants of real symmetry orbitals. This procedure for constructing configurations also allows for the identification of configurations which have no matrix element of the Hamiltonian with a reference configuration. It is therefore possible to construct a Hartree--Fock interacting space of configurations which can speed the convergence of a CI wave function. The coupling method is applied to a study of the ground and two excited electronic states of BH 3 in its D/sub 3h/ geometry. The theoretical approach involved Hartree--Fock SCF calculations followed by single and double substitution CI calculations, both of which employed double-zeta plus polarization quality basis sets

  16. Nowe zasady działalności firm audytorskich

    Directory of Open Access Journals (Sweden)

    Kazimierz Sawicki

    2009-03-01

    Full Text Available W artykule przedstawiono zmiany, stanowiące implementację Dyrektywy 2006/43/WE Unii Europejskiej w części dotyczącej funkcjonowania firm audytorskich w Polsce. Zgłoszono uwagi popierające nowe rozwiązania, jak też zawierające wątpliwości dotyczące skuteczności ich stosowania w praktyce.

  17. Wrap it in rap! - Music Making with Adolescent CI Users

    DEFF Research Database (Denmark)

    Petersen, Bjørn; Sørensen, Stine Derdau; Pedersen, Ellen Raben

    2015-01-01

    The purpose of this study was to examine 1) the potential effects of an intensive musical ear training program on the perception of music and speech in prelingually hearing impaired adolescent cochlear implant (CI) users and 2) these adolescents’ music engagement. Eleven adolescent CI users parti...... and repetitive focus on language, articulation, rhythm and rhyme and might even represent a possible form of artistic expression for some of the young CI users....

  18. Complex coordinate rotation and relativistic Hylleraas-CI: helium isoelectronic series

    International Nuclear Information System (INIS)

    Pestka, G; Bylicki, M; Karwowski, J

    2007-01-01

    A combination of the Hylleraas-CI (Hy-CI) and complex coordinate rotation (CCR) methods has been applied to study the nuclear charge dependence of the eigenvalues of the Dirac-Coulomb (DC) Hamiltonian corresponding to the ground states of helium isoelectronic series atoms. It has been shown that the CCR, due to the separation of the localized states from the unphysical Brown-Ravenhall continuum, removes the instabilities of the bound-state eigenvalues observed in large-basis set Hy-CI results. The Hy-CI-CCR results are in very good agreement with the most accurate ones available in the literature. Surprisingly, the difference between the DC Hy-CI-CCR eigenvalues and the eigenvalues of the positive-energy projected no-pair Hamiltonian is equal, up to the numerical accuracy of the results, to (Zα) 3 /6π, i.e. to (Zα) 3 relativistic many-body perturbation theory contribution for electron-electron Coulomb interaction operator. An excellent agreement between the Hy-CI-CCR eigenvalues shifted by (Zα) 3 /6π and the no-pair ones confirms the very high accuracy achieved in both approaches. The numerical accuracy of the Hy-CI-CCR DC eigenvalues is estimated to eight significant figures

  19. Filosofia das ciências sociais: temas atuais

    OpenAIRE

    Kincaid, Harold

    2014-01-01

    A filosofia das ciências sociais, concebida da maneira adequada, tem algo a oferecer aos que praticam as ciências sociais. Os cientistas sociais adotam em suas pesquisas, ainda que de forma implícita, alguma filosofia de sua ciência. Para evitar impasses, é melhor explicitar essa filosofia e ser criticamente consciente dos seus méritos. A filosofia das ciências sociais, por sua vez, não pode ser praticada sem um envolvimento íntimo com a pesquisa social. O artigo esboça alguns desenvolvimento...

  20. Airport Configuration Prediction, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — There is presently poor knowledge throughout the National Airspace System (NAS) of the airport configurations currently in use at each airport. There is even less...

  1. Belene NPP project configuration management

    International Nuclear Information System (INIS)

    Matveev, A.

    2009-01-01

    The configuration management includes: change identification; change assessment; change coordination; change approval or rejection; Change introduction. One of the main tasks while implementing the above processes is the analysis of the effect of one change upon all the related elements

  2. Calculations of chemisorption of hydrogen and nitrogen on titanium using Xα-SW and SCF-CI methods

    International Nuclear Information System (INIS)

    Hung, S.C.

    1983-01-01

    Two theoretical studies are used as examples of chemisorption on transition metal surfaces. The first calculation employs the SCF-Sα-SW method to determine the electronic structures of several close-packed Ti-Ti and Ti-H systems. The relative importance of Ti s, p, and electron bonding to its Ti neighbors and to H are reported. The roles of the d electrons in the Ti-Ti and Ti-H bond are discussed. The effect of the presence of an H atom on the first few layers of the metal is also studied. The second set of calculations employs the Hartree-Fock-Roothaan SCF formulation supplemented by configuration-interaction (CI) to determine the energetics of adsorption of an N 2 molecule at a Ti surface. These calculations are made tractable by using a Ti core potential and by a unitary localization transformation to define a local surface region of localized lattice plus adsorbate orbitals. The results show that an underlayer of N atoms forms at the octahedral sites. The calculated adsorption energy of 115 kcal/mole compares favorably with experiment. Binding energy contributions in the several successive steps of the calculations are discussed. Eigenvalue spectra for the selected lattice-adsorbate geometries are compared to the UPS experimental data

  3. Configurational Information as Potentially Negative Entropy: The Triple Helix Model

    Directory of Open Access Journals (Sweden)

    Loet Leydesdorff

    2008-10-01

    Full Text Available Configurational information is generated when three or more sources of variance interact. The variations not only disturb each other relationally, but by selecting upon each other, they are also positioned in a configuration. A configuration can be stabilized and/or globalized. Different stabilizations can be considered as second-order variation, and globalization as a second-order selection. The positive manifestations and the negative selections operate upon one another by adding and reducing uncertainty, respectively. Reduction of uncertainty in a configuration can be measured in bits of information. The variables can also be considered as dimensions of the probabilistic entropy in the system(s under study. The configurational information then provides us with a measure of synergy within a complex system. For example, the knowledge base of an economy can be considered as such a synergy in the otherwise virtual (that is, fourth dimension of a regime

  4. Bayesian image restoration, using configurations

    OpenAIRE

    Thorarinsdottir, Thordis

    2006-01-01

    In this paper, we develop a Bayesian procedure for removing noise from images that can be viewed as noisy realisations of random sets in the plane. The procedure utilises recent advances in configuration theory for noise free random sets, where the probabilities of observing the different boundary configurations are expressed in terms of the mean normal measure of the random set. These probabilities are used as prior probabilities in a Bayesian image restoration approach. Estimation of the re...

  5. Luz, arte, ciência... ação! Lights, art, science - action!

    Directory of Open Access Journals (Sweden)

    Thelma Lopes

    2005-01-01

    Full Text Available O principal objetivo do presente artigo é refletir sobre as principais interações entre teatro, ciência e tecnologia, ao longo da história do teatro, e discutir, a partir de nossa experiência no Ciência em Cena, espaço integrante do Museu da Vida, de que modos essas interações podem estar presentes no cotidiano de um museu de ciências. A palavra 'ciência' deve ser compreendida aqui em sentido amplo, englobando não apenas as ciências naturais, mas também as ciências humanas, assim como a palavra 'tecnologia' deve ser associada à ciência aplicada. Arte e ciência serão entendidas como processos criativos, como formas de representação do mundo e expressão do conhecimento humano.The article offers some reflections on the main interactions between theater, science, and technology down through the history of theater. Based on our experience at "Science in the Spotlight", part of the Casa de Oswaldo Cruz's Museum of Life, we discuss how these interactions can be part of a science museum's daily activities. We use the word 'science' in its broad sense, encompassing not only the natural but human sciences as well; likewise, we use the word 'technology' as it relates to applied science. Art and science are understood here as creative processes, as ways of representing the world and expressing human knowledge.

  6. Network configuration of global R&D networks

    DEFF Research Database (Denmark)

    Hansen, Zaza Nadja Lee; Srai, Jagjit Singh

    2011-01-01

    , network configuration of global R&D has tended to focus on strategic elements with limited attention given operational effectiveness, or to interfaces with downstream manufacturing operations. Within OM literature, the drivers of configuration of global networks within, engineering, production, supply...... to R&D networks emerged, e.g. product features were more prominent in R&D networks. Furthermore, the study has shown extensive interaction with other operations, including many downstream manufacturing operations. By extending the OM configuration concepts to the configuration of R&D networks......Companies are increasingly globalising their R&D activities, both within the firms and with external partners, with consequent implications for their interaction with manufacturing operations. Previous research in R&D networks has focused on coordination, governance and support elements. However...

  7. Knowledge Based Product Configuration - a documentatio tool for configuration projects

    DEFF Research Database (Denmark)

    Hvam, Lars; Malis, Martin

    2003-01-01

    . A lot of knowledge isput into these systems and many domain experts are involved. This calls for an effective documentation system in order to structure this knowledge in a way that fits to the systems. Standard configuration systems do not support this kind of documentation. The chapter deals...... with the development of a Lotus Notes application that serves as a knowledge based documentation tool for configuration projects. A prototype has been developed and tested empirically in an industrial case-company. It has proved to be a succes....

  8. Characteristics and determinants of music appreciation in adult CI users.

    Science.gov (United States)

    Philips, Birgit; Vinck, Bart; De Vel, Eddy; Maes, Leen; D'Haenens, Wendy; Keppler, Hannah; Dhooge, Ingeborg

    2012-03-01

    The main objective of this study was to assess the associations between self-reported listening habits and perception of music and speech perception outcomes in quiet and noise for both unilateral cochlear implant (CI) users and bimodal (CI in one ear, hearing aid in contra-lateral ear) users. Information concerning music appreciation was gathered by means of a newly developed questionnaire. Moreover, audiological data (pure-tone audiometry, speech tests in noise and quiet) were gathered and the relationship between speech perception and music appreciation is studied. Bimodal users enjoy listening to music more in comparison with unilateral CI users. Also, music training within rehabilitation is still uncommon, while CI recipients believe that music training might be helpful to maximize their potential with current CI technology. Music training should not be exclusively reserved for the good speech performers. Therefore, a music training program (MTP) that consists of different difficulty levels should be developed. Hopefully, early implementation of MTP in rehabilitation programs can enable adult CI users to enjoy and appreciate music and to maximize their potential with commercially available technology. Furthermore, because bimodal users consider the bimodal stimulation to be the most enjoyable way to listen to music, CI users with residual hearing in the contra-lateral ear should be encouraged to continue wearing their hearing aid in that ear.

  9.  Dylematy harmonizacji rachunkowości

    Directory of Open Access Journals (Sweden)

    Jerzy Gierusz

    2015-06-01

    Full Text Available Harmonizacja rachunkowości finansowej jest procesem przynoszącym wiele korzyści, ale także generującym poważne zagrożenia. Wśród pozytywnych stron harmonizacji wymienić należy: wzmocnienie funkcji alokacyjnej rynków kapitałowych, wzrost zaufania inwestorów do sprawozdań finansowych, rozszerzenie możliwości pozyskiwania kapitału pożyczkowego, obniżenie kosztów funkcjonowania korporacji międzynarodowych. Towarzyszące harmonizacji zjawiska niepożądane to: wyeliminowanie porównywalności sprawozdań finansowych na poziomie krajowym, przekreślenie znacznej części dorobku szkoły kontynentalnej rachunkowości, ustanowienie monopolu w tworzeniu standardów, zanik normatywnego nurtu badań w rachunkowości.

  10. Spectral reflectance properties of carbonaceous chondrites: 1. CI chondrites

    Science.gov (United States)

    Cloutis, E. A.; Hiroi, T.; Gaffey, M. J.; Alexander, C. M. O.'D.; Mann, P.

    2011-03-01

    Existing reflectance spectra of CI chondrites (18 spectra of 3 CIs) have been augmented with new (18 spectra of 2 CIs) reflectance spectra to ascertain the spectral variability of this meteorite class and provide insights into their spectral properties as a function of grain size, composition, particle packing, and viewing geometry. Particle packing and viewing geometry effects have not previously been examined for CI chondrites. The current analysis is focused on the 0.3-2.5 μm interval, as this region is available for the largest number of CI spectra. Reflectance spectra of powdered CI1 chondrites are uniformly dark (IOM), as no other CI opaque phase appears able to produce concurrent darkening and bluing. Magnetite can also explain the presence of an absorption feature near 1 μm in some CI spectra. The most blue-sloped spectra are generally associated with the larger grain size samples. For incidence and emission angles <60°, increasing phase angle results in darker and redder spectra, particularly below ∼1 μm. At high incidence angles (60°), increasing emission angle results in brighter and redder spectra. More densely packed samples and underdense (fluffed) samples show lower overall reflectance than normally packed and flat-surface powdered samples. Some B-class asteroids exhibit selected spectral properties consistent with CI chondrites, although perfect spectral matches have not been found. Because many CI chondrite spectra exhibit absorption features that can be related to specific mineral phases, the search for CI parent bodies can fruitfully be conducted using such parameters.

  11. Moderator Configuration Options for ESS

    DEFF Research Database (Denmark)

    Zanini, L.; Batkov, K.; Klinkby, Esben Bryndt

    2016-01-01

    The current, still evolving status of the design and the optimization work for the moderator configuration for the European Spallation Source is described. The moderator design has been strongly driven by the low-dimensional moderator concept recently proposed for use in spallation neutron sources...... or reactors. Quasi-two dimensional, disc- or tube-shaped moderators,can provide strong brightness increase (factor of 3 or more) with respect to volume para-H2moderators, which constitute the reference, state-of-the-art technology for high-intensity coupled moderators. In the design process other, more...... conventional, principles were also considered,such as the importance of moderator positioning, of the premoderator, and beam extraction considerations. Different design and configuration options are evaluated and compared with the reference volume moderator configuration described in the ESS Technical Design...

  12. Development of Simulator Configuration Tool

    International Nuclear Information System (INIS)

    Nedrelid, Olav; Pettersen, Geir

    1996-01-01

    The main objective of the development of a Simulator Configuration Tool (SCT) is to achieve faster and more efficient production of dynamic simulators. Through application of versatile graphical interfaces, the simulator builder should be able to configure different types of simulators including full-scope process simulators. The SCT should be able to serve different simulator environments. The configuration tool communicates with simulator execution environments through a TCP/IP-based interface, Communication with a Model Server System developed at Institutt for energiteknikk has been established and used as test case. The system consists of OSF/Motif dialogues for operations requiring textual input, list selections etc., and uses the Picasso-3 User Interface Management System to handle presentation of static and dynamic graphical information. (author)

  13. BAYESIAN IMAGE RESTORATION, USING CONFIGURATIONS

    Directory of Open Access Journals (Sweden)

    Thordis Linda Thorarinsdottir

    2011-05-01

    Full Text Available In this paper, we develop a Bayesian procedure for removing noise from images that can be viewed as noisy realisations of random sets in the plane. The procedure utilises recent advances in configuration theory for noise free random sets, where the probabilities of observing the different boundary configurations are expressed in terms of the mean normal measure of the random set. These probabilities are used as prior probabilities in a Bayesian image restoration approach. Estimation of the remaining parameters in the model is outlined for salt and pepper noise. The inference in the model is discussed in detail for 3 X 3 and 5 X 5 configurations and examples of the performance of the procedure are given.

  14. Calculations of configurations of doubly ionized copper (Cu III)

    International Nuclear Information System (INIS)

    Sugar, J.; Martin, W.C.

    1976-01-01

    The energy levels belonging to the configurations 3d 7 4s 2 and 3d 8 nl (nl = 4s, 5s, 4p, 5p, 4d, 5d, 4f, and 5g) have been calculated. The radial energy integrals were treated as parameters and adjusted to give a least-squares fit to the observed levels. Two- and three-body effective electrostatic interactions for equivalent electrons were included, as well as two-body effective interactions for inequivalent electrons. Strong configuration interaction between 3d 7 4s 2 and 3d 8 4d was taken into account. Values of the parameters are given for all the above configurations, and the calculated levels are given for all except 3d 8 4s and 3d 8 4p (for which essentially equivalent results have been published). Leading eigenvector percentages are given in appropriate coupling schemes

  15. Projective configurations in projectivegeometrical drawings

    Directory of Open Access Journals (Sweden)

    Ivashchenko Andrey Viktorovich

    2015-05-01

    Full Text Available The article focuses on the optimization of the earlier discussed computer method of obtaining new forms of polyhedra based on projective geometry drawings (trace Diagrams.While working on getting new multifaceted forms by projective geometry methods based on the well-known models of polyhedra on the first stage of the work it is required to calculate the parameters of projective geometry drawings, and then to build them. This is an often used apparatus of analytical geometry. According to it, at first the parameters of the polyhedron (core system of planes are calculated, then we obtain the equation of the plane of the face of the polyhedron, and finally we obtain the equations of lines the next plane faces on the selected curve plane. At each stage of application such a method requires the use of the algorithms of floating point arithmetic, on the one hand, leads to some loss of accuracy of the results and, on the other hand, the large amount of computer time to perform these operations in comparison with integer arithmetic operations.The proposed method is based on the laws existing between the lines that make up the drawing - the known configurations of projective geometry (complete quadrilaterals, configuration of Desargues, Pappus et al..The authors discussed in detail the analysis procedure of projective geometry drawing and the presence of full quadrilaterals, Desargues and Pappus configurations in it.Since the composition of these configurations is invariant with respect to projective change of the original nucleus, knowing them, you can avoid the calculations when solving the equations for finding direct projective geometry drawing analytically, getting them on the basis of belonging to a particular configuration. So you can get a definite advantage in accuracy of the results, and in the cost of computer time. Finding these basic configurations significantly enriches the set of methods and the use of projective geometry drawings.

  16. Instance-specific algorithm configuration

    CERN Document Server

    Malitsky, Yuri

    2014-01-01

    This book presents a modular and expandable technique in the rapidly emerging research area of automatic configuration and selection of the best algorithm for the instance at hand. The author presents the basic model behind ISAC and then details a number of modifications and practical applications. In particular, he addresses automated feature generation, offline algorithm configuration for portfolio generation, algorithm selection, adaptive solvers, online tuning, and parallelization.    The author's related thesis was honorably mentioned (runner-up) for the ACP Dissertation Award in 2014,

  17. Quantum communication in spin star configuration

    International Nuclear Information System (INIS)

    Deng Hongliang; Fang Ximing

    2008-01-01

    This paper considers a generalized spin star system which can be solved exactly, with the central spin-½ system embedded in an outer ring of N spin-½ particles(denoted as spin bath). In this model, in addition to the central-outer interaction, each pair of nearest neighbour of the bath interacts within themselves. The general expressions of the eigenstates as well as the eigenvalues of the model are derived with the use of the symmetries of system. It analyses the quantum state transfer and the dynamical behaviour of entanglement created during quantum communication. It also analyses the efficiency of the configuration regarded as quantum phase covariant clone or decoherence model. Some interesting results are discovered concerning the properties of quantum communication in this model

  18. The Careful Puppet Master: Reducing risk and fortifying acceptance testing with Jenkins CI

    Science.gov (United States)

    Smith, Jason A.; Richman, Gabriel; DeStefano, John; Pryor, James; Rao, Tejas; Strecker-Kellogg, William; Wong, Tony

    2015-12-01

    Centralized configuration management, including the use of automation tools such as Puppet, can greatly increase provisioning speed and efficiency when configuring new systems or making changes to existing systems, reduce duplication of work, and improve automated processes. However, centralized management also brings with it a level of inherent risk: a single change in just one file can quickly be pushed out to thousands of computers and, if that change is not properly and thoroughly tested and contains an error, could result in catastrophic damage to many services, potentially bringing an entire computer facility offline. Change management procedures can—and should—be formalized in order to prevent such accidents. However, like the configuration management process itself, if such procedures are not automated, they can be difficult to enforce strictly. Therefore, to reduce the risk of merging potentially harmful changes into our production Puppet environment, we have created an automated testing system, which includes the Jenkins CI tool, to manage our Puppet testing process. This system includes the proposed changes and runs Puppet on a pool of dozens of RedHat Enterprise Virtualization (RHEV) virtual machines (VMs) that replicate most of our important production services for the purpose of testing. This paper describes our automated test system and how it hooks into our production approval process for automatic acceptance testing. All pending changes that have been pushed to production must pass this validation process before they can be approved and merged into production.

  19. Aerodynamic interactions from reaction controls for lateral control of the M2-F2 lifting-body entry configuration at transonic and supersonic and supersonic Mach numbers. [wind tunnel tests

    Science.gov (United States)

    Bailey, R. O.; Brownson, J. J.

    1979-01-01

    Tests were conducted in the Ames 6 by 6 foot wind tunnel to determine the interaction of reaction jets for roll control on the M2-F2 lifting-body entry vehicle. Moment interactions are presented for a Mach number range of 0.6 to 1.7, a Reynolds number range of 1.2 x 10 to the 6th power to 1.6 x 10 to the 6th power (based on model reference length), an angle-of-attack range of -9 deg to 20 deg, and an angle-of-sideslip range of -6 deg to 6 deg at an angle of attack of 6 deg. The reaction jets produce roll control with small adverse yawing moment, which can be offset by horizontal thrust component of canted jets.

  20. Zależność bodźcowości ciśnienia od cyrkulacji atmosferycznej w Warszawie

    Directory of Open Access Journals (Sweden)

    Katarzyna Rozbicka

    2016-09-01

    Full Text Available W pracy zbadano: czasowy rozkład ciśnienia atmosferycznego, bodźcowe oddziaływanie ciśnienia atmosferycznego o wartościach wyższych od 1015 hPa lub niższych od 985 hPa. Wyznaczono częstość i prawdopodobieństwo wystąpienia ciśnienia o oddziaływaniu bodźcowym oraz zanalizowano zależność zmian międzydobowych ciśnienia od typów cyrkulacji atmosferycznej według klasyfikacji Lityńskiego. Do obliczeń wykorzystano cogodzinne wartości ciśnienia atmosferycznego pochodzące ze stacji Ursynów SGGW z okresu 2011–2015. Na podstawie badań stwierdzono, że ciśnienie atmosferyczne o oddziaływaniu bodźcowym w Warszawie może wystąpić w każdym miesiącu z prawdopodobieństwem od 0,2% do 19,1%, w przypadku ciśnienia o wartościach wyższych niż 1015 hPa oraz od 0,1 do 3,4%, w przypadku ciśnienia niższego od 985 hPa, z wyjątkiem czerwca i sierpnia. Zmiany międzydobowe ciśnienia atmosferycznego mogą osiągać około 24 hPa, a częstość występowania bodźców „silnych” wywołanych tymi zmianami wyniosła w poszczególnych miesiącach od 1% do 16%, natomiast bodźców „bardzo silnych” od 2% do 8%. Spośród sytuacji synoptycznych największe znaczenie dla bodźcowości zmian ciśnienia mają sytuacje cyklonalne: szczególnie przy adwekcji powietrza z sektora północno-zachodniego (NWC.

  1. Interactive baby feeding bottle

    NARCIS (Netherlands)

    2013-01-01

    An interactive baby bottle with an electronic unit is disclosed. The electronic unit comprises a sensor unit configured to sense the heart beat of a person bottle feeding a baby and an actuator unit configured to transmit the sensed heart beat to the baby. The disclosed interactive baby bottle can

  2. NCCDS configuration management process improvement

    Science.gov (United States)

    Shay, Kathy

    1993-01-01

    By concentrating on defining and improving specific Configuration Management (CM) functions, processes, procedures, personnel selection/development, and tools, internal and external customers received improved CM services. Job performance within the section increased in both satisfaction and output. Participation in achieving major improvements has led to the delivery of consistent quality CM products as well as significant decreases in every measured CM metrics category.

  3. Bayesian image restoration, using configurations

    DEFF Research Database (Denmark)

    Thorarinsdottir, Thordis

    configurations are expressed in terms of the mean normal measure of the random set. These probabilities are used as prior probabilities in a Bayesian image restoration approach. Estimation of the remaining parameters in the model is outlined for salt and pepper noise. The inference in the model is discussed...

  4. Bayesian image restoration, using configurations

    DEFF Research Database (Denmark)

    Thorarinsdottir, Thordis Linda

    2006-01-01

    configurations are expressed in terms of the mean normal measure of the random set. These probabilities are used as prior probabilities in a Bayesian image restoration approach. Estimation of the remaining parameters in the model is outlined for the salt and pepper noise. The inference in the model is discussed...

  5. Equilibrium: three-dimensional configurations

    International Nuclear Information System (INIS)

    Anon.

    1987-01-01

    This chapter considers toroidal MHD configurations that are inherently three-dimensional. The motivation for investigation such complicated equilibria is that they possess the potential for providing toroidal confinement without the need of a net toroidal current. This leads to a number of advantages with respect to fusion power generation. First, the attractive feature of steady-state operation becomes more feasible since such configurations no longer require a toroidal current transformer. Second, with zero net current, one potentially dangerous class of MHD instabilities, the current-driven kink modes, is eliminated. Finally, three-dimensional configurations possess nondegenerate flux surfaces even in the absence of plasma pressure and plasma current. Although there is an enormous range of possible three-dimensional equilibria, the configurations of interest are accurately described as axisymmetric tori with superimposed helical fields; furthermore, they possess no net toroidal current. Instead, two different and less obvious restoring forces are developed: the helical sideband force and the toroidal dipole current force. Each is discussed in detail in Chapter 7. A detailed discussion of the parallel current constraint, including its physical significance, is given in section 7.2. A general analysis of helical sideband equilibria, along with a detailed description of the Elmo bumpy torus, is presented in sections 7.3 and 7.4. A general description of toroidal dipole-current equilibria, including a detailed discussion of stellarators, heliotrons, and torsatrons, is given in sections 7.5 and 7.6

  6. Product Configuration Systems and Productivity

    DEFF Research Database (Denmark)

    Pedersen, Jørgen Lindgaard; Edwards, Kasper

    2004-01-01

    Twelve companies have been interviewed with the purpose to get information about technical, economic and organisational matters in respect of Product Configuration Systems (PCS).Combinations of qualitative interviews and quantitative scoring have been used in ranking expected and realized results...

  7. Environmental restoration project configuration control

    International Nuclear Information System (INIS)

    Hutterman, L.L.

    1991-01-01

    This paper provides an overview of the approach that Westinghouse Idaho Nuclear Company, Inc. (WINCO) is using for the implementation of the configuration control requirements for a major system acquisition under the guidance of US Department of Energy (DOE) Order 4700.1, open-quotes Project Management System,close quotes for environmental restoration. The two major features of the WINCO environmental restoration approach relate to (1) the product and (2) the maintenance of the baseline for many sites in different phases at the same time. Historically, a project has typically produced a product. Environmental restoration in some ways produces no typical project product. Essentially, what is produced and what configuration control management is exercised on is one of the following: (1) the development of clean dirt, (2) the documentation to support clean dirt, or (3) the track record of each of the sites. It is the latter approach that this paper deals with. This approach is unique in that there are four baselines [cost, schedule, scope, and technical (the track record product)] rather than the typical three. This is essential in configuration management due to the lack of a uniquely identifiable product for each site. Essentially, the philosophy behind the four-part configuration controls allows the technical baseline to fulfill the function typically met by the identifiable product

  8. Implications of CI therapy for Visual Deficit Training

    Directory of Open Access Journals (Sweden)

    Edward eTaub

    2014-10-01

    Full Text Available We address here the question of whether the techniques of CI therapy, a family of treatments that has been employed in the rehabilitation of movement and language after brain damage might apply to the rehabilitation of such visual deficits as unilateral spatial neglect and visual field deficits. CI therapy has been used successfully for the upper and lower extremities after chronic stroke, cerebral palsy (CP, multiple sclerosis (MS, other CNS degenerative conditions, resection of motor areas of the brain, focal hand dystonia, and aphasia. Treatments making use of similar methods have proven efficacious for amblyopia.The CI therapy approach consists of four major components: intensive training, training by shaping, a transfer package to facilitate the transfer of gains from the treatment setting to everyday activities, and strong discouragement of compensatory strategies.CI therapy is said to be effective because it overcomes learned nonuse, a learned inhibition of movement that follows injury to the CNS. In addition, CI therapy produces substantial increases in the grey matter of motor areas on both sides of the brain. We propose here that these mechanisms are examples of more general processes: learned nonuse being considered parallel to sensory nonuse following damage to sensory areas of the brain, with both having in common diminished neural connections (DNC in the nervous system as an underlying mechanism. CI therapy would achieve its therapeutic effect by strengthening the diminished neural connections. Use-dependent cortical reorganization is considered to be an example of the more general neuroplastic mechanism of brain structure repurposing (BSR. If the mechanisms involved in these broader categories are involved in each of the deficits being considered, then it may be the principles underlying efficacious treatment in each case may be similar. The lessons learned during CI therapy research might then prove useful for the treatment of

  9. Interações entre ciência e tecnologia: análise da produção intelectual dos pesquisadores-inventores da primeira carta-patente da UFRGS Interactions between science and technology: analysis of the intellectual production of the researchers-inventors of the first letter- patent of the UFRGS

    Directory of Open Access Journals (Sweden)

    Helen Beatriz Frota Rozados

    2006-01-01

    Full Text Available Discute questões como propriedade intelectual e industrial e diferenças existentes entre conhecimento científico e tecnológico. Busca inserir a patente no contexto da comunicação científica e tecnológica. Apresenta dados de um estudo que objetiva analisar a relação entre a informação científica e a tecnológica na produção intelectual dos pesquisadores-inventores da primeira carta-patente da Universidade Federal do Rio Grande do Sul (UFRGS. O período analisado compreende os anos anteriores à publicação do pedido da patente (1996-2000 e posteriores (2001-2005. Conclui que, no caso analisado, ocorre um fluxo entre a informação científica e tecnológica, na qual a primeira, após sua divulgação e aprovação pelos pares, subsidia a segunda. Da mesma forma, a patente gera um impacto na produção científica dos pesquisadores, ocorrendo uma retroalimentação entre ciência e tecnologia. Sugere que novos estudos sejam realizados.The paper discusses intellectual and industrial property and existing differences between scientific and technological knowledge. It aims at incorporating the patent in the context of the scientific and technological communication. It presents preliminary data of a study that aims at analyzing the relationship between scientific and technological information in the intellectual production of the researchers-inventors of the first patent from the Federal University of Rio Grande do Sul (UFRGS. It concludes that, in the case studied, a flow between scientific and technological information occurs, in which the former, after its diffusion and approval in the peer review process, subsidizes the latter. It suggests that other studies should be carried out.

  10. Software control and system configuration management - A process that works

    Science.gov (United States)

    Petersen, K. L.; Flores, C., Jr.

    1983-01-01

    A comprehensive software control and system configuration management process for flight-crucial digital control systems of advanced aircraft has been developed and refined to insure efficient flight system development and safe flight operations. Because of the highly complex interactions among the hardware, software, and system elements of state-of-the-art digital flight control system designs, a systems-wide approach to configuration control and management has been used. Specific procedures are implemented to govern discrepancy reporting and reconciliation, software and hardware change control, systems verification and validation testing, and formal documentation requirements. An active and knowledgeable configuration control board reviews and approves all flight system configuration modifications and revalidation tests. This flexible process has proved effective during the development and flight testing of several research aircraft and remotely piloted research vehicles with digital flight control systems that ranged from relatively simple to highly complex, integrated mechanizations.

  11. Perceptual Interactions Between Electrodes Using Focused and Monopolar Cochlear Stimulation

    DEFF Research Database (Denmark)

    Marozeau, Jeremy; McDermott, Hugh J.; Swanson, Brett A.

    2015-01-01

    -matched sequential and simultaneous stimuli composed of 2 spatially separated pulse trains was measured as function of the electrode separation. Results indicated a strong current-summation interaction for simultaneous stimuli in the MP mode for separations up to at least 4.8 mm. No significant interaction was found......In today’s cochlear implant (CI) systems, the monopolar (MP) electrode configuration is the most commonly used stimulation mode, requiring only a single current source. However, with an implant that will allow simultaneous activation of multiple independent current sources, it is possible...

  12. Hírpiacok szimulációja

    OpenAIRE

    Németh, András

    2005-01-01

    Hírtőzsdén olyan, általában elektronikus piacot értünk, ahol különféle jövőbeli eseményekre lehet fogadni. Mint azt már több vizsgálat is megmutatta, ezek a játéktőzsdék alkalmasak arra, hogy a résztvevők rendelkezésére álló elszórt részinformációkat összegyűjtsék, egyetlen árfolyammá alakítsák (információaggregáció), és ezzel előre jelezzék az eseményeket. Jelen tanulmány célja e hírtőzsdék és szereplőinek modellezése, valamint az információaggregáció vizsgálata. Ennek érdekében felépítünk e...

  13. Coupling between the voltage-sensing and phosphatase domains of Ci-VSP.

    Science.gov (United States)

    Villalba-Galea, Carlos A; Miceli, Francesco; Taglialatela, Maurizio; Bezanilla, Francisco

    2009-07-01

    The Ciona intestinalis voltage sensor-containing phosphatase (Ci-VSP) shares high homology with the phosphatidylinositol phosphatase enzyme known as PTEN (phosphatase and tensin homologue deleted on chromosome 10). We have taken advantage of the similarity between these proteins to inquire about the coupling between the voltage sensing and the phosphatase domains in Ci-VSP. Recently, it was shown that four basic residues (R11, K13, R14, and R15) in PTEN are critical for its binding onto the membrane, required for its catalytic activity. Ci-VSP has three of the basic residues of PTEN. Here, we show that when R253 and R254 (which are the homologues of R14 and R15 in PTEN) are mutated to alanines in Ci-VSP, phosphatase activity is disrupted, as revealed by a lack of effect on the ionic currents of KCNQ2/3, where current decrease is a measure of phosphatase activity. The enzymatic activity was not rescued by the introduction of lysines, indicating that the binding is an arginine-specific interaction between the phosphatase binding domain and the membrane, presumably through the phosphate groups of the phospholipids. We also found that the kinetics and steady-state voltage dependence of the S4 segment movement are affected when the arginines are not present, indicating that the interaction of R253 and R254 with the membrane, required for the catalytic action of the phosphatase, restricts the movement of the voltage sensor.

  14. A ideia de ciência em Karl Marx

    Directory of Open Access Journals (Sweden)

    Ricardo Luís Chaves Feijó

    2015-12-01

    ideias: a economia política clássica e o legado alemão. Em seguida, investiga-se o que seria a sua concepção particular de ciência, entendida como uma proposta de fundir esses dois legados. Avalia-se, em seguida, o caráter científico da contribuição marxiana, entendida como o fazer de uma ciência que se propõe positiva. Destarte, iremos examinar as razões que separam a tradição marxiana e o mainstream da economia atual, mostrando que a natureza peculiar de uma ciência de raízes alemãs gera dificuldades na comunicação entre uma e outra.

  15. Using the Web for Competitive Intelligence (CI) Gathering

    Science.gov (United States)

    Rocker, JoAnne; Roncaglia, George

    2002-01-01

    Businesses use the Internet as a way to communicate company information as a way of engaging their customers. As the use of the Web for business transactions and advertising grows, so too, does the amount of useful information for practitioners of competitive intelligence (CI). CI is the legal and ethical practice of information gathering about competitors and the marketplace. Information sources like company webpages, online newspapers and news organizations, electronic journal articles and reports, and Internet search engines allow CI practitioners analyze company strengths and weaknesses for their customers. More company and marketplace information than ever is available on the Internet and a lot of it is free. Companies should view the Web not only as a business tool but also as a source of competitive intelligence. In a highly competitive marketplace can any organization afford to ignore information about the other players and customers in that same marketplace?

  16. Cinema, ciência e percepção.

    Directory of Open Access Journals (Sweden)

    Márcio Barreto

    Full Text Available Resumo O cinema invoca a questão dos limites da percepção humana, pois modula o tempo em imagens tão reais quanto artificiais, revelando algo mais próximo de uma nova dimensão da realidade do que de sua representação. No início do século XX, a ciência modifica o real percebido através das lentes dos microscópios e das teorias da física moderna; o parentesco entre cinema e ciência está principalmente naquilo que excede o campo perceptivo e é explorado neste artigo para mostrar como a tensão entre o caráter estático da fotografia e a fluidez fugitiva do tempo revela a ciência sem seus estereótipos habituais.

  17. Evaluation of the Clinical Data Dictionary (CiDD)

    Science.gov (United States)

    Lee, Myung Kyung; Min, Yul Ha; Kim, Younglan; Min, Hyo Ki; Ham, Sung Woo

    2010-01-01

    Objectives The purpose of the study was to evaluate content coverage and data quality of the Clinical Data Dictionary (CiDD) developed by the Center for Interoperable EHR (CiEHR). Methods A total of 12,994 terms were collected from 98 clinical forms of a tertiary cancer center hospital with 500 beds. After data cleaning, 9,418 terms were mapped with the data items of the CiDD by the research team, and validated by 30 doctors and nurses at the research hospital. Results Mapping results were classified into five categories: lexically mapped; semantically mapped; mapped to either a broader term or a narrower term; mapped to more than one term and not mapped. In terms of coverage, out of 9,418 terms, 6,750 (71.7%) terms were mapped; 4,319 (45.9%) terms were lexically mapped; 2,431 (25.8%) were semantically mapped; 281 (3.0%) terms were mapped to a broader term; 43 (0.5%) were mapped to a narrower term; and 550 (5.8%) were mapped to more than one term. In terms of data quality, the CiDD has problems such as errors in concept namingand representation, redundancy in synonyms, inadequate synonyms, and ambiguity in meaning. Conclusions Although the CiDD has terms covering 72% of local clinical terms, the CiDD can be improved by cleaning up errors and redundancies, adding textual definitions or use cases of the concept, and arranging the concepts in a hierarchy. PMID:21818428

  18. Configuring Symantec AntiVirus

    CERN Document Server

    Shimonski, Robert

    2003-01-01

    This is the only book that will teach system administrators how to configure, deploy, and troubleshoot Symantec Enterprise Edition in an enterprise network. The book will reflect Symantec''s philosophy of "Centralized Antivirus Management." For the same reasons that Symantec bundled together these previously separate products, the book will provide system administrators with a holistic approach to defending their networks from malicious viruses. This book will also serve as a Study Guide for those pursuing Symantec Product Specialist Certifications.Configuring Symantec AntiVirus Enterprise Edition contains step-by-step instructions on how to Design, implement and leverage the Symantec Suite of products in the enterprise.ØFirst book published on market leading product and fast-growing certification. Despite the popularity of Symantec''s products and Symantec Product Specialist certifications, there are no other books published or announced.ØLess expensive substitute for costly on-sight training. Symantec off...

  19. Snowflake Divertor Configuration in NSTX

    International Nuclear Information System (INIS)

    Soukhanovskii, V.A.; Ahn, Joonwook; Bell, R.E.; Gates, D.A.; Gerhardt, S.; Kaita, R.; Kolemen, E.; Kugel, H.W.; LeBlanc, B.; Maingi, Rajesh; Maqueda, R.J.; McLean, Adam G.; Menard, J.E.; Mueller, D.; Paul, S.F.; Raman, R.; Roquemore, L.; Ryutov, D.D.; Scott, H.A.

    2011-01-01

    Steady-state handling of divertor heat flux is a critical issue for present and future conventional and spherical tokamaks with compact high power density divertors. A novel 'snowflake' divertor (SFD) configuration that takes advantage of magnetic properties of a second-order poloidal null has been predicted to have a larger plasma-wetted area and a larger divertor volume, in comparison with a standard first-order poloidal X-point divertor configuration. The SFD was obtained in 0.8 MA, 4-6 MW NBI-heated H-mode discharges in NSTX using two divertor magnetic coils. The SFD led to a partial detachment of the outer strike point even in low-collisionality scrape-off layer plasma obtained with lithium coatings in NSTX. Significant divertor peak heat flux reduction and impurity screening have been achieved simultaneously with good core confinement and MHD properties.

  20. 'Snowflake' divertor configuration in NSTX

    International Nuclear Information System (INIS)

    Soukhanovskii, V.A.; Ahn, J.-W.; Bell, R.E.; Gates, D.A.; Gerhardt, S.; Kaita, R.; Kolemen, E.; Kugel, H.W.; LeBlanc, B.P.; Maingi, R.; Maqueda, R.; McLean, A.; Menard, J.E.; Mueller, D.M.; Paul, S.F.; Raman, R.; Roquemore, A.L.; Ryutov, D.D.; Scott, H.A.

    2011-01-01

    Steady-state handling of divertor heat flux is a critical issue for present and future conventional and spherical tokamaks with compact high power density divertors. A novel 'snowflake' divertor (SFD) configuration that takes advantage of magnetic properties of a second-order poloidal null has been predicted to have a larger plasma-wetted area and a larger divertor volume, in comparison with a standard first-order poloidal X-point divertor configuration. The SFD was obtained in 0.8 MA, 4-6 MW NBI-heated H-mode discharges in NSTX using two divertor magnetic coils. The SFD led to a partial detachment of the outer strike point even in low-collisionality scrape-off layer plasma obtained with lithium coatings in NSTX. Significant divertor peak heat flux reduction and impurity screening have been achieved simultaneously with good core confinement and MHD properties.

  1. "Snowflake" divertor configuration in NSTX

    Science.gov (United States)

    Soukhanovskii, V. A.; Ahn, J.-W.; Bell, R. E.; Gates, D. A.; Gerhardt, S.; Kaita, R.; Kolemen, E.; Kugel, H. W.; Leblanc, B. P.; Maingi, R.; Maqueda, R.; McLean, A.; Menard, J. E.; Mueller, D. M.; Paul, S. F.; Raman, R.; Roquemore, A. L.; Ryutov, D. D.; Scott, H. A.

    2011-08-01

    Steady-state handling of divertor heat flux is a critical issue for present and future conventional and spherical tokamaks with compact high power density divertors. A novel "snowflake" divertor (SFD) configuration that takes advantage of magnetic properties of a second-order poloidal null has been predicted to have a larger plasma-wetted area and a larger divertor volume, in comparison with a standard first-order poloidal X-point divertor configuration. The SFD was obtained in 0.8 MA, 4-6 MW NBI-heated H-mode discharges in NSTX using two divertor magnetic coils. The SFD led to a partial detachment of the outer strike point even in low-collisionality scrape-off layer plasma obtained with lithium coatings in NSTX. Significant divertor peak heat flux reduction and impurity screening have been achieved simultaneously with good core confinement and MHD properties.

  2. Automatic creation of simulation configuration

    International Nuclear Information System (INIS)

    Oudot, G.; Poizat, F.

    1993-01-01

    SIPA, which stands for 'Simulator for Post Accident', includes: 1) a sophisticated software oriented workshop SWORD (which stands for 'Software Workshop Oriented towards Research and Development') designed in the ADA language including integrated CAD system and software tools for automatic generation of simulation software and man-machine interface in order to operate run-time simulation; 2) a 'simulator structure' based on hardware equipment and software for supervision and communications; 3) simulation configuration generated by SWORD, operated under the control of the 'simulator structure' and run on a target computer. SWORD has already been used to generate two simulation configurations (French 900 MW and 1300 MW nuclear power plants), which are now fully operational on the SIPA training simulator. (Z.S.) 1 ref

  3. Nauczanie sprawności komunikacyjnych w grupach ekonomicznych

    OpenAIRE

    Wielkiewicz-Jałmużna, Dorota

    2013-01-01

    Celem nauczania języka polskiego w grupach ekonomicznych jest przede wszystkim rozwijanie kompetencji uczących się. Kluczowe znaczenie mają umiejętności receptywne czyli rozumienie ze słuchu i czytanie. Istotne znaczenie ma również nauczanie sprawności produktywnych to jest mówienia i pisania. Kolejnymi sprawnościami językowymi, które uczniowie zdobywają pod nadzorem nauczyciela są: umiejętność interakcji i mediacji.

  4. Ciência e Direitos Humanos: direitos culturais e maternidade

    OpenAIRE

    Lopes, Allice Ferreira; Gomes, Ana Lucia de Abreu

    2018-01-01

    O objetivo desse artigo é analisar a ligação entre ciência e cultura bem como seu impacto entre as mulheres, especialmente durante a maternidade, destacando a recente conquista dos espaços públicos. Foi realizado levantamento bibliográfico sobre o tema dos Direitos Humanos das Mulheres e a visão sobre as mulheres na Ciência. Posteriormente é apresentada pesquisa sobre legislações e normativas disponíveis nos portais virtuais do Instituto do Patrimônio Histórico e Artístico Nacional, com desta...

  5. Microsoft System Center Configuration Manager

    CERN Document Server

    Sandbu, Marius

    2013-01-01

    This book is a step-by-step tutorial that guides you through the key steps in implementing best solutions for high availability and performance tuning. It is split into two distinct approaches: client and site side HA and optimization.Microsoft SCCM High Availability and Performance Tuning is for IT professionals and consultants working with Configuration Manager who wish to learn the skills to deploy a redundant and scalable solution.

  6. Safe Configuration of TLS Connections

    Science.gov (United States)

    2013-10-16

    comparison with observed flows to flag inconsistencies. Keywords: Transport Layer Security ( TLS ), Secure Socket Layer ( SSL ), configuration, secure...servers. SSL / TLS has evolved over 18 years from SSL 1.0 to TLS 1.2 and has been widely deployed and accepted across Internet servers. This has made...and provides a large-scale view of TLS properties across Internet web sites. The guidance provided in [10] describes best practices for SSL / TLS

  7. Theory of field reversed configurations

    International Nuclear Information System (INIS)

    Steinhauer, L.C.

    1990-01-01

    This final report surveys the results of work conducted on the theory of field reversed configurations. This project has spanned ten years, beginning in early 1980. During this period, Spectra Technology was one of the leading contributors to the advances in understanding FRC. The report is organized into technical topic areas, FRC formation, equilibrium, stability, and transport. Included as an appendix are papers published in archival journals that were generated in the course of this report. 33 refs

  8. Drupal 7 Multi Sites Configuration

    CERN Document Server

    Butcher, Matt

    2012-01-01

    Follow the creation of a multi-site instance with Drupal. The practical examples and accompanying screenshots will help you to get multiple Drupal sites set up in no time. This book is for Drupal site builders. It is assumed that readers are familiar with Drupal already, with a basic grasp of its concepts and components. System administration concepts, such as configuring Apache, MySQL, and Vagrant are covered but no previous knowledge of these tools is required.

  9. Records of Migration in the Exoplanet Configurations

    Science.gov (United States)

    Michtchenko, Tatiana A.; Rodriguez Colucci, A.; Tadeu Dos Santos, M.

    2013-05-01

    Abstract (2,250 Maximum Characters): When compared to our Solar System, many exoplanet systems exhibit quite unusual planet configurations; some of these are hot Jupiters, which orbit their central stars with periods of a few days, others are resonant systems composed of two or more planets with commensurable orbital periods. It has been suggested that these configurations can be the result of a migration processes originated by tidal interactions of the planets with disks and central stars. The process known as planet migration occurs due to dissipative forces which affect the planetary semi-major axes and cause the planets to move towards to, or away from, the central star. In this talk, we present possible signatures of planet migration in the distribution of the hot Jupiters and resonant exoplanet pairs. For this task, we develop a semi-analytical model to describe the evolution of the migrating planetary pair, based on the fundamental concepts of conservative and dissipative dynamics of the three-body problem. Our approach is based on an analysis of the energy and the orbital angular momentum exchange between the two-planet system and an external medium; thus no specific kind of dissipative forces needs to be invoked. We show that, under assumption that dissipation is weak and slow, the evolutionary routes of the migrating planets are traced by the stationary solutions of the conservative problem (Birkhoff, Dynamical systems, 1966). The ultimate convergence and the evolution of the system along one of these modes of motion are determined uniquely by the condition that the dissipation rate is sufficiently smaller than the roper frequencies of the system. We show that it is possible to reassemble the starting configurations and migration history of the systems on the basis of their final states, and consequently to constrain the parameters of the physical processes involved.

  10. Low emittance configuration for spear

    International Nuclear Information System (INIS)

    Blumberg, L.N.; Harris, J.; Stege, R.; Cerino, J.; Hettel, R.; Hofmann, A.; Liu, R.Z.; Wiedemann, H.; Winick, H.

    1985-01-01

    The quality of synchrotron radiation beams from SPEAR, in particular the brilliance of undulator radiation, can be improved significantly by reducing the emittance of the stored electron beam. A reduction of the horizontal emittance by a factor of 3.5 to a value of 130 nanometer-radians (nm-r) at 3 GeV has been achieved by using stronger focussing, mainly in the horizontal plane. The low emittance configuration also reduces the dispersion and vertical beta functions in the straight sections, making them more suitable for wigglers. The higher betatron tunes lead to a larger phase advance between the two kickers, which has to be corrected during injection by shunting current from some quadrupoles. The configuration was optimized within SPEAR hardware limitations and tested for dynamic aperture with the tracking program PATRICIA. After implementation of this scheme, beam was successfully injected and accumulated. The measured emittance of the stored beam was in agreement with calculations. Presently the configuration is being made operational

  11. Configuration Management Process Assessment Strategy

    Science.gov (United States)

    Henry, Thad

    2014-01-01

    Purpose: To propose a strategy for assessing the development and effectiveness of configuration management systems within Programs, Projects, and Design Activities performed by technical organizations and their supporting development contractors. Scope: Various entities CM Systems will be assessed dependent on Project Scope (DDT&E), Support Services and Acquisition Agreements. Approach: Model based structured against assessing organizations CM requirements including best practices maturity criteria. The model is tailored to the entity being assessed dependent on their CM system. The assessment approach provides objective feedback to Engineering and Project Management of the observed CM system maturity state versus the ideal state of the configuration management processes and outcomes(system). center dot Identifies strengths and risks versus audit gotcha's (findings/observations). center dot Used "recursively and iteratively" throughout program lifecycle at select points of need. (Typical assessments timing is Post PDR/Post CDR) center dot Ideal state criteria and maturity targets are reviewed with the assessed entity prior to an assessment (Tailoring) and is dependent on the assessed phase of the CM system. center dot Supports exit success criteria for Preliminary and Critical Design Reviews. center dot Gives a comprehensive CM system assessment which ultimately supports configuration verification activities.*

  12. RINGED ACCRETION DISKS: EQUILIBRIUM CONFIGURATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Pugliese, D.; Stuchlík, Z., E-mail: d.pugliese.physics@gmail.com, E-mail: zdenek.stuchlik@physics.cz [Institute of Physics and Research Centre of Theoretical Physics and Astrophysics, Faculty of Philosophy and Science, Silesian University in Opava, Bezručovo náměstí 13, CZ-74601 Opava (Czech Republic)

    2015-12-15

    We investigate a model of a ringed accretion disk, made up by several rings rotating around a supermassive Kerr black hole attractor. Each toroid of the ringed disk is governed by the general relativity hydrodynamic Boyer condition of equilibrium configurations of rotating perfect fluids. Properties of the tori can then be determined by an appropriately defined effective potential reflecting the background Kerr geometry and the centrifugal effects. The ringed disks could be created in various regimes during the evolution of matter configurations around supermassive black holes. Therefore, both corotating and counterrotating rings have to be considered as being a constituent of the ringed disk. We provide constraints on the model parameters for the existence and stability of various ringed configurations and discuss occurrence of accretion onto the Kerr black hole and possible launching of jets from the ringed disk. We demonstrate that various ringed disks can be characterized by a maximum number of rings. We present also a perturbation analysis based on evolution of the oscillating components of the ringed disk. The dynamics of the unstable phases of the ringed disk evolution seems to be promising in relation to high-energy phenomena demonstrated in active galactic nuclei.

  13. Isobar configurations in nuclei and short range correlations

    CERN Document Server

    Weber, H J

    1979-01-01

    Recent results on short range correlations and isobar configurations are reviewed, and in particular a unitary version of the isobar model, coupling constants and rho -meson transition potentials, a comparison with experiments, the CERN N*-knockout from /sup 4/He, QCD and the NN interaction of short range. (42 refs).

  14. Ceux-ci ne sont pas : [luuletused] / Kalju Kruusa

    Index Scriptorium Estoniae

    Kruusa, Kalju, pseud., 1973-

    2003-01-01

    Sisu: Ceux-ci ne sont pas ; Köögivahet ; "Taara..." ; "Pakane pistab pisikesi ..." ; "Meri on kaet mattklaasiga ; Pydemise päivil ; "Toas muusika mängib ..." ; "Jäin juustu imetlema ; "Mu elu on mustikas ..." ; Hingepidetus ; ŁNo me gusta la cocina

  15. Por uma ciência do riso e da sabedoria

    Directory of Open Access Journals (Sweden)

    Paula Corrêa Henning

    2010-06-01

    Full Text Available

    O artigo busca problematizar a história das ciências, especialmente o ethos da Modernidade e Pós-modernidade. Para isso, utiliza autores que se anteciparam à Pós-modernidade como Friedrich Nietzsche e Michel Foucault. Na esteira dessa discussão busca uma problematização acerca da Ciência nos rastros da Modernidade e algumas fissuras e fragilidades produzidas na ciência num cenário contemporâneo. Apresenta ainda alguns discursos midiáticos acerca de propagandas televisivas que trazem o discurso científico como legítimo e inabalável. Traz para o campo de discussão uma ciência alegre, como aprendemos com Nietzsche ou prosaica por vezes, anunciando o riso e a sabedoria na produção do conhecimento científico.

     

  16. Calculation of particle dynamics in CI-10 cyclotron

    International Nuclear Information System (INIS)

    Samsonov, E.V.; Karamysheva, G.A.; Vorozhtsov, S.B.

    1999-01-01

    The calculations of beam dynamic characteristics of High-Intensity Cyclotron-Injector CI-10 for deuteron beam of 15 MeV energy are presented. Analytical estimations of space charge effects are given. In order to increase the intensity of the accelerator beam some ideas about the cyclotron design modification are given too. (author)

  17. BPHZ renormalization in configuration space for the A4-model

    Science.gov (United States)

    Pottel, Steffen

    2018-02-01

    Recent developments for BPHZ renormalization performed in configuration space are reviewed and applied to the model of a scalar quantum field with quartic self-interaction. An extension of the results regarding the short-distance expansion and the Zimmermann identity is shown for a normal product, which is quadratic in the field operator. The realization of the equation of motion is computed for the interacting field and the relation to parametric differential equations is indicated.

  18. Uwarunkowania skuteczności działania inkubatorów przedsiębiorczości

    OpenAIRE

    Świeszczak, Krzysztof

    2016-01-01

    Skłonność społeczeństwa do prowadzenia własnej działalności gospodarczej odgrywa istotną rolę w rozwoju krajowych gospodarek. Biorąc pod uwagę charakterystykę jednostek należących do sektora MSP, ich potrzeby oraz bariery, niekiedy uniemożliwiające egzystencję na rynku, warto zwrócić uwagę na konieczność kreowania narzędzi wspomagających przedsiębiorczość. Spośród licznych instrumentów wsparcia jednostek z sektora MSP na szczególną uwagę zasługują inkubatory przedsiębiorczości , których dział...

  19. Semiempirical study of the interacting potentials for H+ + CO and H+ + NO+

    International Nuclear Information System (INIS)

    Canuto, S.

    1983-01-01

    Semiempirical INDO molecular orbital calculations of the minimum energy path for the formation of HCO + , HOC + , HNO ++ and HON ++ from the proton reactions H + + CO and H + + NO + are presented. Energy barriers, geometry relaxations and stabilization energies are given. Comparisons with ab initio SCF (Self-Consistent Field) and CI (Configuration Interaction) calculations are performed in order to assess the reliability of the calculations. (Author) [pt

  20. BIOGRAMY POLSKICH MYŚLICIELI RACHUNKOWOŚCI

    Directory of Open Access Journals (Sweden)

    Renata Biadacz

    2009-09-01

    Full Text Available Fragmenty artykułu: Włodzimierz Brzezin (1926–2008, profesor zwyczajny, doktor habilitowany, urodził się 1 lipca 1926 r. w Wieluniu, zmarł 29 grudnia 2008 r. w Częstochowie. (... Bilans działalności i osiągnięć Profesora Brzezina jest bardzo bogaty i trudno go przedstawić w skrócie. Należy jednak zaznaczyć, że jedną z cech charakteryzujących całokształt Jego zainteresowań naukowych jest szeroki krąg tematyczny. Obejmuje zagadnienia teoretyczne i praktyczne rachunkowości, zarówno sensu stricte, jak i sensu largo, jak również problematykę teorii pomiaru, analizy finansowej, controllingu, polityki bilansowej, wykorzystania rachunku kosztów przez kadrę inżynierską. Zdzisław Kołaczyk (1927–2008 docent doktor, urodził się 15 czerwca 1927 r. w Częstochowie, zmarł 9 lipca 2008 r. w Poznaniu. (... Działalność naukowa doc. dr Z. Kołaczyka skupiała się głównie na rachunkowości finansowej. Początkowo Jego zainteresowania naukowe koncentrowały się na rachunku kosztów przedsiębiorstw przemysłowych i budowlanych. Z tego zakresu opublikował kilka interesujących artykułów naukowych, zamieszczonych w Ruchu Prawniczym, Ekonomicznym i Socjologicznym oraz w Zeszytach Naukowych WSE w Poznaniu. W kolejnych latach doc. dra Z. Kołaczyka interesował rozwój rachunkowości jako nauki i działalności praktycznej

  1. A configural dominant account of contextual cueing : configural cues are stronger than colour cues

    OpenAIRE

    Kunar, Melina A.; Johnston, Rebecca; Sweetman, Hollie

    2013-01-01

    Previous work has shown that reaction times to find a target in displays that have been repeated are faster than those for displays that have never been seen before. This learning effect, termed “contextual cueing” (CC), has been shown using contexts such as the configuration of the distractors in the display and the background colour. However, it is not clear how these two contexts interact to facilitate search. We investigated this here by comparing the strengths of these two cues when they...

  2. Experiment Simulation Configurations Used in DUNE CDR

    Energy Technology Data Exchange (ETDEWEB)

    Alion, T. [Univ. of South Carolina, Columbia, SC (United States); Black, J. J. [Univ. of Warwick, Coventry (United Kingdom); Bashyal, A. [Oregon State Univ., Corvallis, OR (United States); Bass, M. [Univ. of Oxford (United Kingdom); Bishai, M. [Brookhaven National Lab. (BNL), Upton, NY (United States); Cherdack, D. [Colorado State Univ., Fort Collins, CO (United States); Diwan, M. [Brookhaven National Lab. (BNL), Upton, NY (United States); Djurcic, Z. [Argonne National Lab. (ANL), Argonne, IL (United States); Evans, J. [Univ. of Manchester (United Kingdom); Fernandez-Martinez, E. [Madrid Autonama Univ. (Spain); Fields, L. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Fleming, B. [Yale Univ., New Haven, CT (United States); Gran, R. [Univ. of Minnesota, Duluth, MN (United States); Guenette, R. [Univ. of Oxford (United Kingdom); Hewes, J. [Univ. of Manchester (United Kingdom); Hogan, M. [Colorado State Univ., Fort Collins, CO (United States); Hylen, J. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Junk, T. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Kohn, S. [Univ. of California, Berkeley, CA (United States); LeBrun, P. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Lundberg, B. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Marchionni, A. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Morris, C. [Univ. of California, Berkeley, CA (United States); Papadimitriou, V. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Rameika, R. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Rucinski, R. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Soldner-Rembold, S. [Univ. of Manchester (United Kingdom); Sorel, M. [Spanish National Research Council (CSIC), Valencia (Spain). Univ. of Valencia (UV), Inst. de Fisica Corpuscular; Urheim, J. [Indiana Univ., Bloomington, IN (United States); Viren, B. [Brookhaven National Lab. (BNL), Upton, NY (United States); Whitehead, L. [Univ. of Houston, TX (United States); Wilson, R. [Colorado State Univ., Fort Collins, CO (United States); Worcester, E. [Brookhaven National Lab. (BNL), Upton, NY (United States); Zeller, G. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

    2016-06-30

    The LBNF/DUNE CDR describes the proposed physics program and experimental design at the conceptual design phase. Volume 2, entitled The Physics Program for DUNE at LBNF, outlines the scientific objectives and describes the physics studies that the DUNE collaboration will perform to address these objectives. The long-baseline physics sensitivity calculations presented in the DUNE CDR rely upon simulation of the neutrino beam line, simulation of neutrino interactions in the far detector, and a parameterized analysis of detector performance and systematic uncertainty. The purpose of this posting is to provide the results of these simulations to the community to facilitate phenomenological studies of long-baseline oscillation at LBNF/DUNE. Additionally, this posting includes GDML of the DUNE single-phase far detector for use in simulations. DUNE welcomes those interested in performing this work as members of the collaboration, but also recognizes the benefit of making these configurations readily available to the wider community.

  3. A ciência no espaço educacional da criança: do fazer ciência à ciência do fazer

    Directory of Open Access Journals (Sweden)

    Carolina Rodrigues de Souza

    2016-05-01

    Full Text Available This article aims to reflect on the possible articulations of the development of science in the education of children and their respective childhoods. While in Kindergarten and Elementary School students are, above all, children, and as such, subjects endowed with intelligence, emotions, and feelings. They are able to make observations, retain information, propose arguments, participate in discussions, and make choices that allow them to exercise free expression of theirs thoughts in many different languages. However, to ensure the effective participation of the child as a subject of today, not an intented being, it is necessary to reconsider the actions and relationships in the school environment. In this sense, this study highlights contributions on how the educational process of science can/should be thought in the process of children education. Also, we hope to provide access to scientific culture without detracting the childhoods. We highlight the possibility of using some powerful elements of science in the school environment to sharpen curiosity and improve new worldviews. Often different from the adult perspective, science in children education should emphasize issues such as the specificity of child logic, which encompasses creativity, imagination, fantasy, and desire. This article, in its theoretical nature, discusses notions such as childhood, children, and science in order to consider a type of early childhood education in which an educational routine with elements of scientific culture would enable the occurrence of childhood practice. Este artigo objetiva refletir sobre as possíveis articulações do desenvolvimento das ciências na educação das crianças e suas respectivas infâncias e parte da compreensão de que na Educação Infantil e nos primeiros anos do Ensino Fundamental, os estudantes antes de alunos são crianças, e como tais, são sujeitos completos, dotados de inteligência, emoções e sentimentos; capazes de

  4. Kontrowersje w leczeniu dietetycznym otyłości

    Directory of Open Access Journals (Sweden)

    Irena Białokoz-Kalinowska

    2009-03-01

    Full Text Available Otyłość jest zjawiskiem coraz częściej występującym na świecie. Szacuje się, że ponad połowę dorosłej populacji krajów uprzemysłowionych dotknęła nadwaga, a odsetek otyłości w niektórych krajach (USA, Wielka Brytania wzrasta do 30%. Ta niepokojąca tendencja obserwowana jest również w populacji dzieci i młodzieży. Epidemia otyłości rozpoczęła się w latach 80. i trwa nieprzerwanie do chwili obecnej, stając się poważnym problemem społeczno-medycznym współczesnego świata. Przyczyny tego zjawiska są złożone i wynikają z uwarunkowań biologicznych i środowiskowych, w szczególności z niedostatecznej codziennej aktywności fizycznej oraz złych nawyków żywieniowych. Do tej pory nie udało się wypracować w pełni efektywnej strategii leczenia otyłości. Promocja zdrowego stylu życia oraz właściwych nawyków żywieniowych adresowana do całej populacji stanowi podstawę prewencji i leczenia otyłości. Powszechnie stosowane różnego rodzaju diety odchudzające zawierają często sprzeczne zalecenia. Istniejące kontrowersje utrudniają wybór skutecznej diety w celu redukcji masy ciała, a ich mnogość i różnorodność wprowadzają swoisty chaos informacyjny. Efekty wielu diet są krótkotrwałe i obarczone efektem jo-jo. W wielu przypadkach brak jest jakichkolwiek przesłanek naukowych uzasadniających dane postępowanie dietetyczne. Właśnie dlatego wciąż istnieje potrzeba prowadzenia dalszych badań naukowych umożliwiających w sposób obiektywny ocenę skuteczności dietetycznych metod leczenia otyłości. W niniejszej pracy autorzy przedstawiają spotykane w praktyce różne dietetyczne podejścia do problemu otyłości, wskazując na ich efektywność i naukowe uzasadnienie.

  5. Transseksualizm – pytania i wątpliwości

    Directory of Open Access Journals (Sweden)

    Magdalena Radko

    2012-06-01

    Full Text Available Wiek dojrzewania jest czasem określania własnej tożsamości, odkrywania pragnień, dążeń, również w sferze sek‑ sualności. Poszukiwanie siebie, własnej orientacji seksualnej, znajdowanie pierwszych obiektów pożądania jest dla adolescenta nowym, ważnym przeżyciem, wyzwalającym silne emocje. Czasami jednak młody człowiek staje wo‑ bec dużych trudności, bowiem to, co odkrywa w sobie, nie znajduje umocowania w społecznych normach, nie jest akceptowane przez rodzinę i otoczenie, a w związku z tym dla samego adolescenta staje się ciężarem trudnym do uniesienia. Konsekwencją nieradzenia sobie z własną seksualnością, jej odbiorem rodzinnym lub społecznym mogą być zaburzenia depresyjne, lękowe, zaburzenia odżywiania oraz różnorodne formy autoagresji. W obliczu wysokie‑ go ryzyka występowania zaburzeń psychicznych u osób w wieku rozwojowym, u których seksualność kształtuje się w sposób odmienny, należy rozważać szerokie spektrum czynników mogących determinować takie, a nie inne oblicze seksualności. Intencją autorów pracy było przedstawienie, w oparciu o przypadek kliniczny, historii człowieka odkry‑ wającego swoją tożsamość płciową, biorąc pod uwagę zarówno osobnicze uwarunkowania, przebyte zdarzenia trau‑ matyczne, jak i kontekst rodzinny pacjenta oraz konsekwencje procesu coming out. Autorzy starali się zwrócić uwagę na złożoność i wielostopniowość procesu ujawniania się, który stał się możliwy dopiero po zapewnieniu adolescen‑ towi zrozumienia, wsparcia i akceptacji. Tym samym ukazano kluczową rolę środowiska, które może sprzyjać pro‑ cesowi odkrywania się i umożliwić go lub przeciwnie – utrudnić czy też całkowicie go zablokować. Transseksualizm w różnych środowiskach budzi sporo kontrowersji, pytań i wątpliwości. Historia hospitalizowanego pacjenta obrazu‑ je złożoność problemów, z którymi zmagają się osoby z zaburzeniami tożsamości

  6. DNA damage in isolated rat hepatocytes exposed to C.I. pigment orange 5 and C.I. pigment yellow 12 by the alkaline comet assay

    DEFF Research Database (Denmark)

    Møller, P; Wallin, Håkan; Grunnet, N

    1998-01-01

    The induction of DNA damage by commonly used printing ink pigments, C.I. pigment orange 5 (C.I. 12075) and C.I. pigment yellow 12 (C.I. 21090), was investigated in freshly isolated rat hepatocytes with the comet assay. C.I. pigment yellow 12 is a 3,3'-dichlorobenzidine-based diarylide pigment...

  7. Transport modelling for ergodic configurations

    International Nuclear Information System (INIS)

    Runov, A.; Kasilov, S.V.; McTaggart, N.; Schneider, R.; Bonnin, X.; Zagorski, R.; Reiter, D.

    2004-01-01

    The effect of ergodization, either by additional coils like in TEXTOR-dynamic ergodic divertor (DED) or by intrinsic plasma effects like in W7-X, defines the need for transport models that are able to describe the ergodic configuration properly. A prerequisite for this is the concept of local magnetic coordinates allowing a correct discretization with minimized numerical errors. For these coordinates the appropriate full metric tensor has to be known. To study the transport in complex edge geometries (in particular for W7-X) two possible methods are used. First, a finite-difference discretization of the transport equations on a custom-tailored grid in local magnetic coordinates is used. This grid is generated by field-line tracing to guarantee an exact discretization of the dominant parallel transport (thus also minimizing the numerical diffusion problem). The perpendicular fluxes are then interpolated in a plane (a toroidal cut), where the interpolation problem for a quasi-isotropic system has to be solved by a constrained Delaunay triangulation (keeping the structural information for magnetic surfaces if they exist) and discretization. All toroidal terms are discretized by finite differences. Second, a Monte Carlo transport model originally developed for the modelling of the DED configuration of TEXTOR is used. A generalization and extension of this model was necessary to be able to handle W7-X. The model solves the transport equations with Monte Carlo techniques making use of mappings of local magnetic coordinates. The application of this technique to W7-X in a limiter-like configuration is presented. The decreasing dominance of parallel transport with respect to radial transport for electron heat, ion heat and particle transport results in increasingly steep profiles for the respective quantities within the islands. (author)

  8. Variable configuration plasmas in TCV

    International Nuclear Information System (INIS)

    Lister, J.B.; Hofmann, F.; Anton, M.

    1994-01-01

    During its first year of operation, TCV has achieved a wide variety of plasma shapes, limited and diverted, attaining 810 kA plasma current and elongation over 2.0. Ohmic H-Modes have been regularly produced, with a maximum confinement time of 80 msec and maximum normalised β N of 1.9. The conditions for the H-Mode transition differ from other experiments. The transitions from ELM-free to ELMy H-Modes and back have been selectively triggered for configurations close to a Double-Null. (author) 3 figs., 5 refs

  9. Variable configuration plasmas in TCV

    International Nuclear Information System (INIS)

    Lister, J.B.; Hofmann, F.; Anton, M.

    1995-01-01

    During its first year of operation, TCV has achieved a wide variety of plasma shapes, limited and diverted, attaining 810 kA plasma current and elongation over 2.0. Ohmic H modes have been regularly produced, with a maximum confinement time of 80 ms and a maximum normalized β N of 1.9. The conditions for the H mode transition differ from other experiments. The transitions from ELM free to ELMy H modes and back have been selectively triggered for configurations close to a double-null. (author). 5 refs, 3 figs

  10. FED pumped limiter configuration issues

    International Nuclear Information System (INIS)

    Haines, J.R.; Fuller, G.M.

    1983-01-01

    Impurity control in the Fusion Engineering Device (FED) is provided by a toroidal belt pumped limiter. Limiter design issues addressed in this paper are (1) poloidal location of the limiter belt, (2) shape of the limiter surface facing the plasma, and (3) whether the belt is pumped from one or both sides. The criteria used for evaluation of limiter configuration features were sensitivity to plasma-edge conditions and ease of maintenance and fabrication. The evaluation resulted in the selection of a baseline FED limiter that is located at the bottom of the device and has a flat surface with a single leading edge

  11. FED pumped limiter configuration issues

    International Nuclear Information System (INIS)

    Haines, J.R.; Fuller, G.M.

    1983-01-01

    Impurity control in the Fusion Engineering Device (FED) is provided by a toroidal belt pumped limiter. Limiter design issues addressed in this paper are (1) poloidal location of the limiter belt, (2) shape of the limiter surface facing the plasma, and (3) whether the belt is pumped from one or both sides. The criteria used for evaluation of limiter configuration features were sensitivity to plasma edge conditions and ease of maintenance and fabrication. The evaluation resulted in the selection of a baseline FED limiter that is located at the bottom of the device and has a flat surface with a single leading edge

  12. Dimensional regularization in configuration space

    International Nuclear Information System (INIS)

    Bollini, C.G.; Giambiagi, J.J.

    1995-09-01

    Dimensional regularization is introduced in configuration space by Fourier transforming in D-dimensions the perturbative momentum space Green functions. For this transformation, Bochner theorem is used, no extra parameters, such as those of Feynman or Bogoliubov-Shirkov are needed for convolutions. The regularized causal functions in x-space have ν-dependent moderated singularities at the origin. They can be multiplied together and Fourier transformed (Bochner) without divergence problems. The usual ultraviolet divergences appear as poles of the resultant functions of ν. Several example are discussed. (author). 9 refs

  13. Example of software configuration management model

    International Nuclear Information System (INIS)

    Roth, P.

    2006-01-01

    Software configuration management is the mechanism used to track and control software changes and may include the following actions: A tracking system should be established for any changes made to the existing software configuration. Requirement of the configuration management system are the following: - Backup the different software configuration; - Record the details (the date, the subject, the filenames, the supporting documents, the tests, ...) of the changes introduced in the new configuration; - Document all the differences between the different versions. Configuration management allows simultaneous exploitation of one specific version and development of the next version. Minor correction can be perform in the current exploitation version

  14. Notas sobre o autotelismo discursivo em ciências humanas

    Directory of Open Access Journals (Sweden)

    Paulo Eduardo Lopes

    1994-12-01

    Full Text Available O Ateliê de Semiótica Discursiva, coordenado por Denis Bertrand, propôs focalizar, no ano letivo 1991-1992, a " Estética do Discurso Erudito", no quadro da temática "Estética da Ética" do Seminário de Semântica Geral, de A.J . Greimas, na Escola de Altos Estudos em Ciências Sociais de Paris (E. H. E. S. S.. Bertrand distribuiu cópias de trechos de textos célebres em ciências humanas (Lévi-Strauss, Deleuze e Guattari, Greimas, Barthes, Foucault e outros, sobre os quais os participantes deveriam realizar análises que tomassem como modelo, por exemplo, aquelas praticadas por Greimas e Landowski em lntroduction à L 'Analyse du Discours en Sciences Sociales ( 1979.

  15. Preparation of 1 Ci of europium 155 without carrier

    International Nuclear Information System (INIS)

    Falconi, N.; Radicella, R.

    1968-01-01

    High activity 'point' sources of 155 Eu are used for medical and industrial applications. For this purpose we have studied a method of obtaining I Ci of carrier free 155 Eu, with a solid residue smaller than 5 mg per Ci. In order to separate the 155 Eu from several grams of a 154 Sm enriched target we propose a procedure which is based on the work of Bouissieres and David, Onstott, and Takekoshi et al. The separation is carried out by electrolysis on a mercury cathode followed by purification on ion exchange resin. The yields of the europium separation and target recovery are 80 per cent and 90 per cent respectively. The time required for the procedure is three days. (authors) [fr

  16. Harnessing Neuroplasticity to Promote Rehabilitation: CI Therapy for TBI

    Science.gov (United States)

    2016-10-01

    occasions, magnetic resonance imaging ( MRI ), diffusion tensor imaging (DTI), and functional MRI (fMRI) of the brain will be carried out to determine changes...to which types of neuroplasticity-inducing pharmacological agents, when combined with CI therapy, are most likely to yield a superior treatment...were negotiated with the Birmingham VAMC, Denver VAMC, and Richmond VAMC. • The option of collecting MRI data using a 1.5T scanner was added for

  17. Vertical and horizontal access configurations

    International Nuclear Information System (INIS)

    Spampinato, P.T.

    1987-01-01

    A number of configuration features and maintenance operations are influenced by the choice of whether a design is based on vertical or horizontal access for replacing reactor components. The features which are impacted most include the first wall/blanket segmentation, the poloidal field coil locations, the toroidal field coil number and size, access port size for in-vessel components, and facilities. Since either configuration can be made to work, the choice between the two is not clear cut because both have certain advantages. It is apparent that there are large cost benefits in the poloidal field coil system for ideal coil locations for high elongation plasmas and marginal savings for the INTOR case. If we assume that a new tokamak design will require a higher plasma elongation, the recommendation is to arrange the poloidal field coils in a cost-effective manner while providing reasonable midplane access for heating interfaces and test modules. If a new design study is not based on a high elongation plasma, it still appears prudent to consider this approach so that in-vessel maintenance can be accomplished without moving very massive structures such as the bulk shield. 10 refs., 29 figs., 3 tabs

  18. Equilibrium: two-dimensional configurations

    International Nuclear Information System (INIS)

    Anon.

    1987-01-01

    In Chapter 6, the problem of toroidal force balance is addressed in the simplest, nontrivial two-dimensional geometry, that of an axisymmetric torus. A derivation is presented of the Grad-Shafranov equation, the basic equation describing axisymmetric toroidal equilibrium. The solutions to equations provide a complete description of ideal MHD equilibria: radial pressure balance, toroidal force balance, equilibrium Beta limits, rotational transform, shear, magnetic wall, etc. A wide number of configurations are accurately modeled by the Grad-Shafranov equation. Among them are all types of tokamaks, the spheromak, the reversed field pinch, and toroidal multipoles. An important aspect of the analysis is the use of asymptotic expansions, with an inverse aspect ratio serving as the expansion parameter. In addition, an equation similar to the Grad-Shafranov equation, but for helically symmetric equilibria, is presented. This equation represents the leading-order description low-Beta and high-Beta stellarators, heliacs, and the Elmo bumpy torus. The solutions all correspond to infinitely long straight helices. Bending such a configuration into a torus requires a full three-dimensional calculation and is discussed in Chapter 7

  19. Tank waste remediation system configuration management plan

    International Nuclear Information System (INIS)

    Vann, J.M.

    1998-01-01

    The configuration management program for the Tank Waste Remediation System (TWRS) Project Mission supports management of the project baseline by providing the mechanisms to identify, document, and control the functional and physical characteristics of the products. This document is one of the tools used to develop and control the mission and work. It is an integrated approach for control of technical, cost, schedule, and administrative information necessary to manage the configurations for the TWRS Project Mission. Configuration management focuses on five principal activities: configuration management system management, configuration identification, configuration status accounting, change control, and configuration management assessments. TWRS Project personnel must execute work in a controlled fashion. Work must be performed by verbatim use of authorized and released technical information and documentation. Application of configuration management will be consistently applied across all TWRS Project activities and assessed accordingly. The Project Hanford Management Contract (PHMC) configuration management requirements are prescribed in HNF-MP-013, Configuration Management Plan (FDH 1997a). This TWRS Configuration Management Plan (CMP) implements those requirements and supersedes the Tank Waste Remediation System Configuration Management Program Plan described in Vann, 1996. HNF-SD-WM-CM-014, Tank Waste Remediation System Configuration Management Implementation Plan (Vann, 1997) will be revised to implement the requirements of this plan. This plan provides the responsibilities, actions and tools necessary to implement the requirements as defined in the above referenced documents

  20. O Jornal Nacional e a Ciência

    Directory of Open Access Journals (Sweden)

    Diego Andres Salcedo

    2009-10-01

    Full Text Available Entendendo a informação científica como aquela capaz de contribuir para o desenvolvimento de uma cultura científica, analisamos neste trabalho aspectos relacionados à presença da informação sobre ciência no Jornal Nacional (JN, da Rede Globo de Televisão. A partir da observação do noticiário veiculado de 1º de janeiro a 31 de março de 2007, foi possível identificar 88 matérias que traziam informações relacionadas à ciência. O corpus nos permitiu categorizar os tipos de inserção da ciência no JN, esboçar o interesse do JN pelos temas científicos e discutir seu papel na formação de uma cultura científica do povo brasileiro.

  1. Skinner: sobre ciência e comportamento humano

    Directory of Open Access Journals (Sweden)

    Angelo Augusto Silva Sampaio

    Full Text Available Atualmente, não se pode pensar no estudo do comportamento humano sem considerar a abordagem científica a este objeto: o campo da Psicologia científica. Esse campo é disputado por diversos enfoques teóricos que divergem quanto ao modo como definem ciência e comportamento humano. A abordagem de B. F. Skinner foi bastante proeminente no século XX, mas ainda continua a ser mal-entendida. Partindo do desenvolvimento histórico de sua obra, o presente texto visa a iluminar alguns aspectos relacionados às noções de ciência e comportamento humano desse autor e ressaltar as transformações por que passaram. Analisam-se três tópicos da obra de Skinner: seu período inicial (de 1930 a cerca de 1938, a obra "Ciência e Comportamento Humano" de 1953, e as influências da Biologia. São enfatizados aspectos relevantes da sua teorização sobre o tema: busca por relações funcionais, ênfase nos dados empíricos, operacionismo, externalismo, multideterminação do comportamento, experimentalismo, previsão e controle, ética.

  2. Hanford Environmental Information System Configuration Management Plan

    International Nuclear Information System (INIS)

    1996-06-01

    The Hanford Environmental Information System (HEIS) Configuration Management Plan establishes the software and data configuration control requirements for the HEIS and project-related databases maintained within the Environmental Restoration Contractor's data management department

  3. Configurations and level structure of 219Rn

    International Nuclear Information System (INIS)

    Sheline, R.K.; Liang, C.F.; Paris, P.

    1998-01-01

    The level structure of 219 Rn has been studied using the alpha decay of 223 Ra and coincident gamma rays. While only modest changes are required in the level structure, and only above 342.8 keV, severe changes are required throughout the level scheme in the spin assigments. These changes allow the assignment of two sets of anomalous bands with K=5/2 ± and K=3/2 ± . The K=5/2 ± bands have configurations intermediate between the reflection asymmetric configuration and the g 9/2 shell model configuration, while the K=3/2 ± bands have configurations intermediate between the mixed reflection asymmetric configuration and the i 11/2 shell model configuration. Comparison of the systematics of 219 Rn with neighboring isotones, isobars, and isotopes shows clearly the collapse of the quadrupole-octupole-type configurations into the less degenerate shell model configurations. copyright 1998 The American Physical Society

  4. Configuration management theory, practice, and application

    CERN Document Server

    Quigley, Jon M

    2015-01-01

    Configuration Management: Theory, Practice, and Application details a comprehensive approach to configuration management from a variety of product development perspectives, including embedded and IT. It provides authoritative advice on how to extend products for a variety of markets due to configuration options. The book also describes the importance of configuration management to other parts of the organization. It supplies an overview of configuration management and its process elements to provide readers with a contextual understanding of the theory, practice, and application of CM. Explaining what a configuration item is and what it implies, the book illustrates the interplay of configuration and data management with all enterprise resources during each phase of a product lifecycle. It also demonstrates the interrelationship of CM to functional resources. Shedding light on current practice, the book describes CM baselines, configuration identification, management baseline changes, and acceptance criteria ...

  5. Filosofia da ciência, ensino de ciências e psicanálise: Explorando analogias

    Directory of Open Access Journals (Sweden)

    Alberto Villani

    2005-06-01

    Full Text Available Desenvolveremos um esquema referente às atitudes dos cientistas frente ao conhecimento científico, tendo como referência, de um lado, o debate entre Kuhn, Pepper, Lakatos e Feyerabend e, de outro, conceitos da psicanálise lacaniana. Em seguida, exploraremos esse esquema com uma analogia que nos permitirá elaborar novas interpretações para a educação em Ciências.

  6. Offshore Vendors’ Software Development Team Configurations

    DEFF Research Database (Denmark)

    Chakraborty, Suranjan; Sarker, Saonee; Rai, Sudhanshu

    2012-01-01

    This research uses configuration theory and data collected from a major IT vendor organization to examine primary configurations of distributed teams in a global off-shoring context. The study indicates that off-shoring vendor organizations typically deploy three different types of configurations...

  7. Multi level configuration of ETO products

    DEFF Research Database (Denmark)

    Petersen, Thomas Ditlev; Jørgensen, Kaj Asbjørn; Hvolby, Hans-Henrik

    2007-01-01

    The paper introduces and defines central concepts related to multi level configuration and analyzes which challenges an engineer to order company must deal with to be able to realize a multi level configuration system. It is argued that high flexibility can be achieved and focus can be directed...... in certain business processes if a multi level configuration system is realized....

  8. Configuration mixing for spin-isospin modes

    International Nuclear Information System (INIS)

    Ichimura, Munetake

    2005-01-01

    Development of theories of configuration mixing is reviewed, concentrating on their application to spin-isospin modes, especially to the Gamow-Teller transitions. This talk is divided into three historical stages, the first order configuration mixing as the first stage, the second order configuration mixing as the second stage, and the delta-isobar-hole mixing as the third stage

  9. Code organization and configuration management

    International Nuclear Information System (INIS)

    Wellisch, J.P.; Ashby, S.; Williams, C.; Osborne, I.

    2001-01-01

    Industry experts are increasingly focusing on team productivity as the key to success. The base of the team effort is the four-fold structure of software in terms of logical organisation, physical organisation, managerial organisation, and dynamical structure. The authors describe the ideas put into action within the CMS software for organising software into sub-systems and packages, and to establish configuration management in a multi-project environment. The authors use a structure that allows to maximise the independence of software development in individual areas, and at the same time emphasises the overwhelming importance of the interdependencies between the packages and components in the system. The authors comment on release procedures, and describe the inter-relationship between release, development, integration, and testing

  10. Knowledge Engineering for Embedded Configuration

    DEFF Research Database (Denmark)

    Oddsson, Gudmundur Valur

    2008-01-01

    into the system the knowledge needed to achieve them. In order to understand the system, one draws simplified functional streams and identifies archetypes from the product assortment, and then one maps the two together into a system breakdown model. The system model indicates how many encapsulation models (EMs......This thesis presents a way to simplify setup of complex product systems with the help of embedded configuration. To achieve this, one has to focus on what subsystems need to communicate between themselves. The required internal knowledge is then structured at three abstraction levels......, and predefined relation types are suggested. The models are stringent and thought out so they can be implemented in software. They should allow both import and export of product knowledge from the knowledge-based system. The purpose of this work is to simplify the installation process of product systems...

  11. Study of High Lift Configurations

    Science.gov (United States)

    Edward, Jack R.; Hassan, Hassan A.

    2000-01-01

    This project focus on the implementation of the Warren-Hassan transition / turbulence model (Journal of Aircraft, Vol. 35, No. 5) into the NASA code CFL3D and its testing for multi-element airfoils in landing configuration at different angles of attack. The Warren-Hassan transition model solves an evolution equation for a kinetic energy characteristic of non-turbulent fluctuations. This is combined with an empirical estimate of the frequency of the most amplified first-mode disturbance to yield an expression for an eddy viscosity characteristic of non-turbulent fluctuations. This is combined with the k - zeta model for fully turbulent flow to yield a unified approach capable of predicting both transition onset and extent. Blending of the non-turbulent and turbulent components of the model is accomplished by an intermittency function based on the work of Dhawan and Narasimha (Journal of Fluid Mechanics, Vol. 3, No. 4).

  12. BIOGRAMY POLSKICH MYŚLICIELI NIERUCHOMOŚCI

    Directory of Open Access Journals (Sweden)

    Edyta Łazarowicz

    2009-11-01

    Full Text Available Fragment artykułu: [b]Andrzej Bieniek[/b] (1895-1944, doktor, urodził się 17 października 1895 r. w Bratucicach (powiat Bochnia, rozstrzelany 26 lipca 1944 roku w ruinach getta w Warszawie. (...Doktor A. Bieniek zajmował się głównie problemami organizacji księgowości w przedsiębiorstwach oraz rachunkiem kosztów. Był autorem m.in. następujących publikacji: Polska metoda księgowości oparta na ekonomicznym systemie Taylora (Biblioteka Państwowej Szkoły Handlowej Męskiej w Łodzi, Łódź 1927, Kantor wzorowy w szkołach handlowych (Biblioteka Państwowej Szkoły Handlowej Męskiej w Łodzi, Warszawa-Łódź 1928, Księgowość w przedsiębiorstwach przemysłowych (Biblioteka Rady Głównej Zrzeszeń Księgowych i Rzeczoznawców Księgowości w Polsce, Warszawa 1935, Zasady inwentaryzacji i bilansowania (Związek Księgowych w Polsce, Warszawa 1936, Organizacja rachunkowości w przedsiębiorstwach przemysłowych ((Związek Księgowych w Polsce, Warszawa 1939, Zasady analizy bilansów (Stowarzyszenie Nauczycieli Szkół Zawodowych. Sekcja Główna Handlowa, Warszawa 1939. [b]Zygmunt Stefan Kossut[/b] (1922–1984 profesor doktor habilitowany, syn Wiktora Kossuta i Henryki Serafin, urodził się 16 kwietnia 1922 r. (.. Do dzisiaj znane jest profesjonalistom zdanie E. Terebuchy, że „on pierwszy (Z. Kossut – M.G. przeorał ugór w naszej nauce rachunkowości, wykonując próbę sformułowania nowych poglądów na metody badawcze w dziedzinie teorii rachunkowości.” [b]Kazimierz Sowa[/b] (1915–1972, profesor nadzwyczajny, doktor, urodził się 2 października 1915 roku w Krakowie w rodzinie chłopskiej, zmarł 17 grudnia 1972 r. w Krakowie. Był żonaty, bezdzietny. (... Okres pracy zawodowej Kazimiera Sowy (1938–1972 był bardzo zróżnicowany i przebiegał wielotorowo. Była to praca naukowo-dydaktyczna w szkolnictwie wyższym, praca redakcyjno-popularyzatorska, organizacyjno-kierownicza w Stowarzyszeniu Księgowych w

  13. Shapes of nuclear configurations in a cranked harmonic oscillator model

    International Nuclear Information System (INIS)

    Troudet, T.; Arvieu, R.

    1980-05-01

    The shapes of nuclear configurations are calculated using Slater determinants built with cranked harmonic oscillator single particle states. The nuclear forces role is played by a volume conservation condition (of the potential or of the density) in a first part. In a second part, we have used the finite range, density dependent interaction of Cogny. A very simple classification of configurations emerges in the first part, the relevant parameter being the equatorial eccentricity of the nuclear density. A critical equatorial eccentricity is obtained which governs the accession to the case for which the nucleus is oblate and symmetric around its axis of rotation. Nuclear configurations calculated in the second part observe remarkably well these behaviors

  14. Farmakogenetyczne uwarunkowania lekooporności w padaczce

    Directory of Open Access Journals (Sweden)

    Alicja Kozera-Kępniak

    2013-06-01

    Full Text Available Padaczka jest jedną z najczęstszych chorób ośrodkowego układu nerwowego, występującą u około 1% populacji na świecie. Charakteryzuje się występowaniem nawracających napadów o różnej symptomatologii. Szacuje się, że u 30% pacjentów mimo prowadzonego właściwego leczenia przeciwpadaczkowego nadal występują napady drgawkowe. Jest to tak zwane zjawisko lekooporności. W Polsce problem ten dotyczy około 100 000–120 000 chorych. Czynnikami predysponującymi do wystąpienia padaczki lekoopornej są: ujawnienie się choroby przed 1. rokiem życia, duża częstotliwość napadów przed rozpoczęciem leczenia oraz zmiany strukturalne mózgu, w tym wady rozwojowe kory mózgowej. Niekontrolowane napady padaczkowe pogarszają jakość życia chorych, zwiększając ryzyko urazów, wpływając negatywnie na samopoczucie fizyczne oraz funkcjonowanie psychospołeczne. Chociaż znane są potencjalne czynniki ryzyka, to nadal nie wiadomo, dlaczego u dwóch pacjentów z tym samym rodzajem padaczki lub tym samym typem napadów skuteczność leczenia lekami przeciwpadaczkowymi może być skrajnie różna. Wśród możliwych przyczyn tego zjawiska wymienia się czynniki genetyczne, zmieniające właściwości farmakodynamiczne i farmakokinetyczne stosowanych leków. Do grupy tych czynników zalicza się: genetycznie uwarunkowany polimorfizm niektórych enzymów mikrosomalnych (CYP2C9, CYP2C19, glikoproteiny P, białka MRP (multidrug resistance-associated protein oraz zaburzenia funkcji farmakodynamicznych receptorów GABA (GABAA i kana- łów jonowych. Wydaje się, że badania nad mechanizmami lekooporności mogą skutkować wprowadzeniem nowych strategii terapeutycznych. Niniejszy artykuł ma na celu przedstawienie wpływu powyżej wymienionych czynników genetycznych na brak skuteczności leczenia w padaczce.

  15. Combustion Stratification for Naphtha from CI Combustion to PPC

    KAUST Repository

    Vallinayagam, R.

    2017-03-28

    This study demonstrates the combustion stratification from conventional compression ignition (CI) combustion to partially premixed combustion (PPC). Experiments are performed in an optical CI engine at a speed of 1200 rpm for diesel and naphtha (RON = 46). The motored pressure at TDC is maintained at 35 bar and fuelMEP is kept constant at 5.1 bar to account for the difference in fuel properties between naphtha and diesel. Single injection strategy is employed and the fuel is injected at a pressure of 800 bar. Photron FASTCAM SA4 that captures in-cylinder combustion at the rate of 10000 frames per second is employed. The captured high speed video is processed to study the combustion homogeneity based on an algorithm reported in previous studies. Starting from late fuel injection timings, combustion stratification is investigated by advancing the fuel injection timings. For late start of injection (SOI), a direct link between SOI and combustion phasing is noticed. At early SOI, combustion phasing depends on both intake air temperature and SOI. In order to match the combustion phasing (CA50) of diesel, the intake air temperature is increased to 90°C for naphtha. The combustion stratification from CI to PPC is also investigated for various level of dilution by displacing oxygen with nitrogen in the intake. The start of combustion (SOC) was delayed with the increase in dilution and to compensate for this, the intake air temperature is increased. The mixture homogeneity is enhanced for higher dilution due to longer ignition delay. The results show that high speed image is initially blue and then turned yellow, indicating soot formation and oxidation. The luminosity of combustion images decreases with early SOI and increased dilution. The images are processed to generate the level of stratification based on the image intensity. The level of stratification is same for diesel and naphtha at various SOI. When O concentration in the intake is decreased to 17.7% and 14

  16. Reactor Configuration Development for ARIES-CS

    International Nuclear Information System (INIS)

    Ku LP

    2005-01-01

    New compact, quasi-axially symmetric stellarator configurations have been developed as part of the ARIES-CS reactor studies. These new configurations have good plasma confinement and transport properties, including low losses of α particles and good integrity of flux surfaces at high β. We summarize the recent progress by showcasing two attractive classes of configurations--configurations with judiciously chosen rotational transforms to avoid undesirable effects of low order resonances on the flux surface integrity and configurations with very small aspect ratios (∼2.5) that have excellent quasi-axisymmetry and low field ripples

  17. Exercise in Configurable Products using Creo parametric

    DEFF Research Database (Denmark)

    Christensen, Georg Kronborg

    2017-01-01

    Family tables is a long know method with ProEngineer/Creo parametric to make families of products – like families of bolts and roller bearings. Configurable Products expand these possibilities in two major ways: First it makes configurable assemblies possible where one topologically different com...... been available as: configurable assemblies in earlier versions of Creo) An example of a practical application of configurable products is shown below where an outdoor Play/Exercise system is transferred from AutoCAD 2D to a 3D configurable product in Creo 3.0....

  18. Diversidade sexual e ensino de ciências: buscando sentidos

    Directory of Open Access Journals (Sweden)

    Leandro Jorge Coelho

    2015-12-01

    Full Text Available ResumoO objetivo desse estudo foi analisar os sentidos atribuídos por professores de Ciências e alunos à diversidade sexual. Foram utilizados: questionário, entrevista, produção de textos, análise documental e a técnica de grupo focal para a coleta de dados. De modo geral, os alunos possuem sentidos que reconhecem Lésbicas, Gays, Bissexuais e Transgêneros (LGBT como "estranhos", mesmo assim, acreditam que têm o dever de respeitar as escolhas de cada um. As travestis foram declaradamente apresentadas com repúdio por eles, sendo a homossexualidade e bissexualidade aparentemente mais aceitas. Os professores parecem manter aulas que não abordam estas questões, mesmo o Ensino de Ciências, sendo um momento privilegiado para problematizações sobre diversidade sexual e gênero. É necessário investir em discussões sobre esses temas na formação inicial e continuada de professores, buscando a construção de novos sentidos e práticas que se preocupem com o desvelamento de significados preconceituosos sobre gênero e diversidade sexual.

  19. The radiation shielding potential of CI and CM chondrites

    Science.gov (United States)

    Pohl, Leos; Britt, Daniel T.

    2017-03-01

    Galactic Cosmic Rays (GCRs) and Solar Energetic Particles (SEPs) pose a serious limit on the duration of deep space human missions. A shield composed of a bulk mass of material in which the incident particles deposit their energy is the simplest way to attenuate the radiation. The cost of bringing the sufficient mass from the Earth's surface is prohibitive. The shielding properties of asteroidal material, which is readily available in space, are investigated. Solution of Bethe's equation is implemented for incident protons and the application in composite materials and the significance of various correction terms are discussed; the density correction is implemented. The solution is benchmarked and shows good agreement with the results in literature which implement more correction terms within the energy ranges considered. The shielding properties of CI and CM asteroidal taxonomy groups and major asteroidal minerals are presented in terms of stopping force. The results show that CI and CM chondrites have better stopping properties than Aluminium. Beneficiation is discussed and is shown to have a significant effect on the stopping power.

  20. The Periodic Table as a Mnemonic Device for Writing Electronic Configurations.

    Science.gov (United States)

    Mabrouk, Suzanne T.

    2003-01-01

    Presents an interactive method for using the periodic table as an effective mnemonic for writing electronic configurations. Discusses the intrinsic relevance of configurations to chemistry by building upon past analogies. Addresses pertinent background information, describes the hands-on method, and demonstrates its use. Transforms the traditional…

  1. Symbolic Configuration for Interactive Container Ship Stowage Planning

    DEFF Research Database (Denmark)

    Kroer, Christian; Svendsen, Martin Kjær; Jensen, Rune Møller

    2014-01-01

    Low-cost containerized shipping requires high-quality stowage plans. Scalable stowage planning optimization algorithms have been developed recently. All of these algorithms, however, produce monolithic solutions that are hard for stowage coordinators to modify, which is necessary in practice owin...

  2. Supply chain configuration concepts, solutions, and applications

    CERN Document Server

    Chandra, Charu

    2016-01-01

    This book discusses the models and tools available for solving configuration problems, emphasizes the value of model integration to obtain comprehensive and robust configuration decisions, proposes solutions for supply chain configuration in the presence of stochastic and dynamic factors, and illustrates application of the techniques discussed in applied studies. It is divided into four parts, which are devoted to defining the supply chain configuration problem and identifying key issues, describing solutions to various problems identified, proposing technologies for enabling supply chain confirmations, and discussing applied supply chain configuration problems. Its distinguishing features are: an explicit focus on the configuration problem an in-depth coverage of configuration models an emphasis on model integration and application of information modeling techniques in decision-making New to this edition is Part II: Technologies, which introduces readers to various technologies being utilized for supply chai...

  3. Spectral distributions of mixed configurations of identical nucleons in the seniority scheme II. Configuration-seniority scheme

    International Nuclear Information System (INIS)

    Quesne, C.; Spitz, S.

    1978-01-01

    Configuration-seniority spectral distributions as well as fixed seniority and fixed total seniority and parity distributions are studied in detail for mixed configurations of identitical nucleons. The decomposition of any (1+2) -body Hamiltonian into irreducible tensors with respect to the unitary and symplectic groups in each subshell is obtained. Group theoretical methods based on the Wigner-Eckart theorem for the higher unitary groups are used to get analytical expressions for the partial widths of configuration-seniority distributions. During this derivation, various isoscalar factors for the chain SU (2Ω) is contained inSp (2Ω) are determined. Numerical calculations of centroid energies, partial widths, and mixing parameters are performed in the Sn and Pb nuclei with a surface delta and a gaussian interactions. Average ordinary and total seniority breaking is studied. Total seniority space truncations in the ground state region are discussed in the Pb nuclei in connections with various approximation schemes

  4. Estudos de Comunidade e ciências sociais no Brasil

    Directory of Open Access Journals (Sweden)

    Nemuel da Silva Oliveira

    2011-12-01

    Full Text Available O objetivo deste artigo é fazer um balanço da literatura sobre os Estudos de Comunidade (EC no Brasil, destacando o contexto intelectual em que foram produzidos e os debates que suscitaram, especialmente entre as décadas de 1940 e 1960. Método de pesquisa em comunidades, oriundo da Antropologia, em investigações sobre o processo de mudança social, os EC estiveram em voga nos Estados Unidos entre os anos 1920 e 1950, tendo papel fundamental na institucionalização das Ciências Sociais no Brasil. Destacamos três aspectos na produção desses estudos no país, iniciando com uma abordagem conceitual: definições, origem e sua relação com temáticas marcantes nos anos 1950. Em seguida, privilegiamos os aspectos relacionados ao papel dos EC na história das Ciências Sociais no Brasil, com destaque para o processo de institucionalização das Ciências Sociais. Por fim, revisitamos os debates que tais estudos geraram entre os cientistas sociais quanto ao padrão de trabalho sociológico a ser desenvolvido naquele momento.The purpose of this article is to examine the literature about Community Studies(CS in Brazil, highlighting their intellectual context of production and the debates evoked by them, especially between the 1940's and 1960's. As a research method arising from Anthropology on communities in social change process, CS was used in United States between 1920's and 1950's, and played a fundamental role in the institutionalization of Social Sciences in Brazil. Three aspects are highlighted on CS production: first, in a conceptual approach, we discuss their definitions, origins and relation to main topics in the 1950's. The second aspect is related to the role of CS in the history of Social Sciences, especially their institutionalization process. By the end, we revisit the debates between social scientists about the sociological work standard to be developed at that time.

  5. Korzyści karmienia piersią dla matki

    Directory of Open Access Journals (Sweden)

    Magdalena Gibas-Dorna

    2012-12-01

    Full Text Available Powszechnie wiadomo, że karmienie piersią pozytywnie wpływa na zdrowie dziecka oraz jego rozwój intelek‑ tualny. światowa Organizacja Zdrowia (World Health Organization, WHO zaleca rozpoczęcie karmienia piersią od pierwszej godziny po porodzie i jego kontynuację przez okres co najmniej 6 miesięcy, a w miarę urozmaicania diety dziecka rekomenduje utrzymanie tego sposobu żywienia mniej więcej do 2. roku życia, traktując mleko matki jako najlepszy jakościowo pokarm uzupełniający. Coraz częściej podkreśla się protek‑ cyjną rolę karmienia naturalnego w rozwoju różnych chorób u matek oraz potencjalne skutki unikania prze‑ dłużonej laktacji. Wydaje się, że korzyści dla matki mają charakter wczesny (podczas połogu oraz długofa‑ lowy. Tuż po porodzie karmienie piersią przyspiesza obkurczanie macicy, zapobiega nadmiernej utracie krwi, chroni przed niedokrwistością z niedoboru żelaza, przeciwdziała wystąpieniu depresji poporodowej, umacnia więź matka – dziecko oraz poprawia zaburzoną w tym okresie jakość snu. Korzyści długofalowe wiążą się z obniżeniem ryzyka wystąpienia niektórych chorób nowotworowych (rak sutka, rak endometrium, rak jajni‑ ka, chorób sercowo‑naczyniowych (choroba niedokrwienna serca, nadciśnienie tętnicze, zaburzeń metabo‑ licznych (cukrzyca, nietolerancja glukozy, otyłość, hiperlipidemia, hiperinsulinemia, reumatoidalnego zapa‑ lenia stawów czy osteoporozy. Przedłużenie okresu laktacji i karmienia piersią ma również wymierną korzyść ekonomiczną i stanowi darmową naturalną antykoncepcję. Poniższa praca podsumowuje aktualny stan wie‑ dzy na temat wpływu karmienia piersią na zdrowie matek karmiących.

  6. Rola aktywności ruchowej w zapobieganiu zaburzeniom poznawczym

    Directory of Open Access Journals (Sweden)

    Andrzej W. Ziemba

    2014-11-01

    Full Text Available Regularna aktywność ruchowa wywołuje szereg zmian adaptacyjnych, zwłaszcza w układzie krążenia i przemianie materii. W licznych pracach na temat pojedynczego wysiłku i wzmożonej aktywności fizycznej pojawia się coraz więcej potwierdzeń ich korzystnego wpływu na kształtowanie funkcji poznawczych. U podstaw mechanizmów związanych z tym wpływem leżą zmiany anatomiczne i funkcjonalne, m.in. zwiększenie przepływu krwi przez mózg, angiogenezy i neurogenezy, objętości istoty szarej w korze czołowej i skroniowej. Wysiłek pobudza wydzielanie czynników troficznych, wśród których dla procesów poznawczych, plastyczności synaptycznej, poprawy szlaków sygnałowych neurogenezy i funkcji naczyniowych kluczowe są czynnik troficzny pochodzenia mózgowego i insulinopodobny czynnik wzrostowy. Aktywność ruchowa wywołuje wzmożoną ekspresję czynnika troficznego pochodzenia mózgowego, co pozytywnie wpływa na procesy energetyczne i aktywuje w mózgu wiele układów energetycznych, które korzystnie modyfikują potencjał synaptyczny przetwarzania informacji ważnych w kształtowaniu funkcji poznawczych. Wysiłek redukuje stan zapalny przez obniżenie we krwi stężenia cytokin prozapalnych, mogących się przyczyniać do rozwoju procesów neurodegeneracyjnych. Redukuje czynniki ryzyka zespołu metabolicznego, a zwłaszcza nadciśnienie i insulinooporność, więc zmniejsza ryzyko wystąpienia zaburzeń czynności poznawczych, poprawia funkcjonowanie mózgu, opóźnia początek i spowalnia rozwój zaburzeń w chorobach neurodegeneracyjnych, a wśród nich w chorobie Alzheimera i chorobie Parkinsona. Za sprawą wymienionych mechanizmów aktywność ruchowa wydaje się niezbędna do zachowania prawidłowych funkcji poznawczych w każdym wieku.

  7. Alguns efeitos do discurso da ciência na atualidade

    Directory of Open Access Journals (Sweden)

    Cristóvão Giovani Burgarelli

    2010-08-01

    Full Text Available Este artigo pretende discutir um dos desdobramentos da ciência em especial: a tecnociência, considerada aqui como marca da contemporaneidade que dita o imperativo da técnica e de seu aparato como aquilo que, supostamente, a tudo responde, preenche e satisfaz. O meio acadêmico, inserido no contexto cultural atravessado pela lógica tecnocientífica, não está livre de seus efeitos e da dinâmica consumista que tende a considerar o saber como um bem de consumo. Ao contrário, tanto as escolas quanto as universidades aderem a essa lógica e expulsam de seu arcabouço a possibilidade de subjetivação, ou seja, o modo singular de um sujeito se haver, diferentemente, com as marcas que o constituem.

  8. Ciência da Computação

    Directory of Open Access Journals (Sweden)

    André Felipe Henriques Librantz

    2006-01-01

    Full Text Available Este trabalho apresenta um sistema de navegação autônoma de robôs construídos com kits Lego Mindstorms, para cálculo de trajetórias. Esse sistema pode ser utilizado como instrumento pedagógico multidisciplinar no curso de Ciência da Computação, uma vez que, para o seu desenvolvimento são necessários conhecimentos de algoritmos, linguagem de programação, lógica computacional, estrutura de dados, inteligência artificial (IA, redes de computadores, computação gráfica e robótica.

  9. PENGUASAAN KERAJAAN TARUMANEGARA TERHADAP KAWASAN HULU CI SADANE THE CONTROL OF TARUMANEGARA KINGDOM TO THE CI SADANE UPSTREAM AREA

    Directory of Open Access Journals (Sweden)

    Endang Widyastuti

    2016-06-01

    Full Text Available ABSTRACT As we know that the oldest kingdom in West Java is the Kingdom Tarumanegara. Authentic evidence of the existence of such is the kingdom of seven inscriptions, of which five were found in the upstream region is now administratively Cisadane including Bogor regency. Three of the five inscriptions indicate the possession of territory by Tarumanegara kingdom. This indicates that the upstream region Cisadane is an area that is quite important and has the potential to be controlled by Tarumanegara.   Key words:upstream of Ci Sadane, Tarumanegara kingdom, control area   ABSTRAK Sebagaimana diketahui bahwa kerajaan tertua di Jawa Barat adalah Kerajaan Tarumanegara. Bukti otentik mengenai keberadaan kerajaan tersebut adalah adanya tujuh prasasti, yang lima diantaranya ditemukan di kawasan Hulu Cisadane yang sekarang secara administratif termasuk wilayah Kabupaten Bogor. Tiga diantara kelima prasasti tersebut menunjukkan penguasaan wilayah tersebut oleh Kerajaan Tarumanegara. Hal ini mengindikasikan bahwa kawasan hulu cisadane merupakan kawasan yang cukup penting dan mempunyai potensi yang harus dikuasai oleh Tarumanegara.   Kata Kunci:hulu Ci Sadane, Kerajaan Tarumanegara, penguasaan wilayah.

  10. Convergências entre a Ciência da Informação e as Ciências Cognitivas

    Directory of Open Access Journals (Sweden)

    Aida Varela Varela

    2016-06-01

    Full Text Available Apresentam-se as convergências entre a Ciência da Informação e as Ciências Cognitivas, buscando argumentos, fundamentos para fomentar e produzir o saber e o fazer, potencializando estudos e aproximações. Para tal, reflete-se sobre conhecimentos e necessidades, os principais representantes das correntes cognitivas, como substrato aos processos de recuperação, compreensão, reflexão e criticidade essenciais à construção do conhecimento científico, com destaque para o domínio dos vários níveis de leitura para buscar e usar a informação. Utiliza-se como metodologia revisão bibliográfica, com estabelecimento de diálogos com autores clássicos e contemporâneos das áreas em questão. Conclui-se que é preciso se destacar o caráter paradigmático, bem como outras dimensões das construções conceituais e práticas das duas áreas em foco, principalmente os concentrar as pesquisas nos estudos cognitivos para subsidiar a busca da informação com autonomia e garantia de desenvolvimento pessoal, com maior contribuição num contexto de constantes mudanças.

  11. Fazer ciência: o lugar do conceito

    Directory of Open Access Journals (Sweden)

    Wilton Garcia

    2007-06-01

    Full Text Available Este texto visa abrir uma discussão acerca da pesquisa contemporânea, investindo o enfoque no discurso científico para uma abordagem dinâmica de estratégias discursivas. Tento realizar uma reflexão crítica sobre a produção do saber em alguns procedimentos conceituais. Neste caso, remeto o olhar a uma consideração teórico-metodológica que pretende contribuir à atualização do discurso da ciência, hoje, e permita propor maior flexibilidade e deslocamento diante das diferentes produções de conhecimento. Este trabalho, portanto, não pretende expor, diretamente, idéias sobre ciência, mas sobre o discurso dito científico. Nesta investigação crítica, apresento sucintamente a noção de pós-(desconstrução. Utilizo os estudos contemporâneos como eixo teórico-metodológico para este desenvolvimento argumentativo. Os estudos contemporâneos pesquisam as atualizações de conceitos, que se organizam mediante a produção de atualidades e vasculham uma (redimensão teórica e política, associada ao sistema flexível da linguagem. Essas atualizações esboçam a área dos estudos contemporâneos em sua intensidade descritiva, quando aciona um olhar investigativo sobre as inovações no discurso científico, hoje.

  12. Optimizing the Configuration of Sensor Networks to Detect Intruders.

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Nathanael J. K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jones, Katherine A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Nozick, Linda Karen [Cornell Univ., Ithaca, NY (United States); Xu, Ningxiong [Cornell Univ., Ithaca, NY (United States)

    2015-03-01

    This paper focuses on optimizing the selection and configuration of detection technologies to protect a target of interest. The ability of an intruder to simply reach the target is assumed to be sufficient to consider the security system a failure. To address this problem, we develop a game theoretic model of the strategic interactions between the system owner and a knowledgeable intruder. A decomposition-based exact method is used to solve the resultant model.

  13. Metrics for measuring distances in configuration spaces

    International Nuclear Information System (INIS)

    Sadeghi, Ali; Ghasemi, S. Alireza; Schaefer, Bastian; Mohr, Stephan; Goedecker, Stefan; Lill, Markus A.

    2013-01-01

    In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The Euclidean distance between the configurational fingerprint vectors satisfies the properties of a metric and can therefore safely be used to measure dissimilarities between configurations in the high dimensional configuration space. In particular we show that these metrics are a perfect and computationally cheap replacement for the root-mean-square distance (RMSD) when one has to decide whether two noise contaminated configurations are identical or not. We introduce a Monte Carlo approach to obtain the global minimum of the RMSD between configurations, which is obtained from a global minimization over all translations, rotations, and permutations of atomic indices

  14. In-memory interconnect protocol configuration registers

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, Kevin Y.; Roberts, David A.

    2017-09-19

    Systems, apparatuses, and methods for moving the interconnect protocol configuration registers into the main memory space of a node. The region of memory used for storing the interconnect protocol configuration registers may also be made cacheable to reduce the latency of accesses to the interconnect protocol configuration registers. Interconnect protocol configuration registers which are used during a startup routine may be prefetched into the host's cache to make the startup routine more efficient. The interconnect protocol configuration registers for various interconnect protocols may include one or more of device capability tables, memory-side statistics (e.g., to support two-level memory data mapping decisions), advanced memory and interconnect features such as repair resources and routing tables, prefetching hints, error correcting code (ECC) bits, lists of device capabilities, set and store base address, capability, device ID, status, configuration, capabilities, and other settings.

  15. Contrast configuration influences grouping in apparent motion.

    Science.gov (United States)

    Ma-Wyatt, Anna; Clifford, Colin W G; Wenderoth, Peter

    2005-01-01

    We investigated whether the same principles that influence grouping in static displays also influence grouping in apparent motion. Using the Ternus display, we found that the proportion of group motion reports was influenced by changes in contrast configuration. Subjects made judgments of completion of these same configurations in a static display. Generally, contrast configurations that induced a high proportion of group motion responses were judged as more 'complete' in static displays. Using a stereo display, we then tested whether stereo information and T-junction information were critical for this increase in group motion. Perceived grouping was consistently higher for same contrast polarity configurations than for opposite contrast polarity configurations, regardless of the presence of stereo information or explicit T-junctions. Thus, while grouping in static and moving displays showed a similar dependence on contrast configuration, motion grouping showed little dependence on stereo or T-junction information.

  16. In-memory interconnect protocol configuration registers

    Science.gov (United States)

    Cheng, Kevin Y.; Roberts, David A.

    2017-09-19

    Systems, apparatuses, and methods for moving the interconnect protocol configuration registers into the main memory space of a node. The region of memory used for storing the interconnect protocol configuration registers may also be made cacheable to reduce the latency of accesses to the interconnect protocol configuration registers. Interconnect protocol configuration registers which are used during a startup routine may be prefetched into the host's cache to make the startup routine more efficient. The interconnect protocol configuration registers for various interconnect protocols may include one or more of device capability tables, memory-side statistics (e.g., to support two-level memory data mapping decisions), advanced memory and interconnect features such as repair resources and routing tables, prefetching hints, error correcting code (ECC) bits, lists of device capabilities, set and store base address, capability, device ID, status, configuration, capabilities, and other settings.

  17. A configurable CDS for the production laboratory

    CERN Document Server

    Meek, Irish

    2003-01-01

    Various aspects of a configurable chromatography data system (CDS) for the production laboratory are discussed. The Atlas CDS can be configured extensively to fit the production laboratory work flow and meet the needs of analysts. The CDS can also be configured to automatically create a sample sequence with the required number of injections and download methods to the dedicated instrument. The Atlas Quick Start wizard offers uses quick way of generating a sequence from a predefined template and starting a run. (Edited abstract).

  18. Visualization of the CMS python configuration system

    International Nuclear Information System (INIS)

    Erdmann, M; Fischer, R; Klimkovich, T; Mueller, G; Steggemann, J; Hegner, B; Hinzmann, A

    2010-01-01

    The job configuration system of the CMS experiment is based on the Python programming language. Software modules and their order of execution are both represented by Python objects. In order to investigate and verify configuration parameters and dependencies naturally appearing in modular software, CMS employs a graphical tool. This tool visualizes the configuration objects, their dependencies, and the information flow. Furthermore it can be used for documentation purposes. The underlying software concepts as well as the visualization are presented.

  19. Visualization of the CMS python configuration system

    Energy Technology Data Exchange (ETDEWEB)

    Erdmann, M; Fischer, R; Klimkovich, T; Mueller, G; Steggemann, J [RWTH Aachen University, Physikalisches Institut 3A, 52062 Aachen (Germany); Hegner, B [CERN, CH-1211 Geneva 23 (Switzerland); Hinzmann, A, E-mail: andreas.hinzmann@cern.c

    2010-04-01

    The job configuration system of the CMS experiment is based on the Python programming language. Software modules and their order of execution are both represented by Python objects. In order to investigate and verify configuration parameters and dependencies naturally appearing in modular software, CMS employs a graphical tool. This tool visualizes the configuration objects, their dependencies, and the information flow. Furthermore it can be used for documentation purposes. The underlying software concepts as well as the visualization are presented.

  20. Elemental representation and configural mappings: combining elemental and configural theories of associative learning.

    Science.gov (United States)

    McLaren, I P L; Forrest, C L; McLaren, R P

    2012-09-01

    In this article, we present our first attempt at combining an elemental theory designed to model representation development in an associative system (based on McLaren, Kaye, & Mackintosh, 1989) with a configural theory that models associative learning and memory (McLaren, 1993). After considering the possible advantages of such a combination (and some possible pitfalls), we offer a hybrid model that allows both components to produce the phenomena that they are capable of without introducing unwanted interactions. We then successfully apply the model to a range of phenomena, including latent inhibition, perceptual learning, the Espinet effect, and first- and second-order retrospective revaluation. In some cases, we present new data for comparison with our model's predictions. In all cases, the model replicates the pattern observed in our experimental results. We conclude that this line of development is a promising one for arriving at general theories of associative learning and memory.

  1. Trophic analysis of the fish community in the Ciénega Churince, Cuatro Ciénegas, Coahuila

    Directory of Open Access Journals (Sweden)

    Ariana Hernández

    2017-09-01

    Full Text Available Fish diets were analyzed to evaluate the dynamic trophs of the fish community in the Churince wetland system of the Cuatro Ciénegas, where the fauna consists of nine species: endemic, native and introduced. In nine sampling events (between February 2011 and May 2014 556 specimens of all nine species were collected. Stomach contents were analyzed and the Relative Importance Index (IRI was calculated. The feed coefficient (Q of the diets and the accumulated trophic diversity (Hk, as well as the amplitude of the trophic niche were evaluated. Feeding strategies in the fish community were found to be eurifagic. The main foods in general were insects, crustaceans, gastropods, plants and teleosts. According to the average linkage method, four functional trophic groups were defined, with no higher consumption species; nevertheless all were regulators, mainly invertebrates. Therefore, the chain reaction in food control was higher from top to bottom, meaning a downwards dietary control.

  2. Culturas das Ciências Naturais Cultures of Natural Sciences

    Directory of Open Access Journals (Sweden)

    Maria Margaret Lopes

    2005-12-01

    Full Text Available Este artigo apresenta subsídios para o ensino de História das Ciências, considerando particularmente o campo da História da História Natural e das Ciências Naturais. Sem ser uma revisão completa da historiografia desses campos de conhecimento sobre o mundo natural, retoma alguns traços gerais desses longos processos de definição de campos disciplinares que se configuram desde a Renascença até o final do século XVIII. Considera diversas tradições culturais e historiográficas que contribuíram para os nossos entendimentos atuais, de como a História Natural do Renascimento foi abandonando seus antigos quadros conceituais, assumindo novas práticas e se constituindo nas tradições da História Natural do século XVIII. Comenta esses processos, em que tanto a Botânica, a Zoologia, a Mineralogia se individualizam como áreas de conhecimentos apoiadas em práticas locais e coleções globais, indo além de sua subordinação à utilidade médica; bem como suas organizações em áreas de conhecimento, por começarem a se colocar questões relativas à origem e à historicidade dos seres e processos naturais, dados os avanços das temáticas classificatórias e das discussões envolvendo temporalidades.This paper provides insights into the teaching of the History of Science, especially the field of the History of Natural History and Natural Sciences. Although not claiming to be a complete historiographic review of these areas of knowledge about the natural world, it outlines the general traits of the long process of definition of disciplines that were shaped from the Renaissance to the end of the XVIII century. It encompasses various cultural and historiographic traditions that contributed to our present understanding of how Renaissance Natural History abandoned its ancient conceptual frameworks and assumed new practices and shaped itself in the tradition of XVIII century Natural History. The paper comments on these processes by which

  3. Ética, ciência e tecnologia

    Directory of Open Access Journals (Sweden)

    Ivan Domingues

    2004-06-01

    Full Text Available O artigo visa pensar a relação entre ética, ciência e tecnologia, enfatizando o problema de sua revinculação depois da cisão entre os juízos de fato e os juízos de valor, ocorrida no início dos tempos modernos. Uma vez examinada a ética da aristocracia guerreira e a moral do santo, procura-se delinear o caminho tomando como referência a ética da responsabilidade, cujo protótipo é a moral do sábio, desaparecido no curso dos tempos modernos, em razão da fragmentação do saber e do advento do especialista. Ao fim do estudo, é discutida a relação entre a ética e a metafísica, com o intuito de ajustar a questão antropológica à perspectiva cosmológica, bem como de fornecer as bases de um novo humanismo, objetivando a humanização da técnica e a geração de um novo homem, alfabetizado em ciência, tecnologia e humanidades.The article aims at thinking the relation among ethics, science and technology, emphasizing the problem of their re-tying, after the division into judgments of fact and judgments of value, wich happened in the begininning of modern times. Since the warlike aristocracy's ethics and the saint man's moral are examined, it tries to outline its way, taking as a reference the ethics of responsability, whose prototype is the wise man's moral, which disappeared in the course of modern times, due to the fragmentation of knowing and the advent of the specialist. At the end of the study, the relationship between ethics and metaphysics is discussed, aiming at adjusting the anthropological question to the cosmological perspective, as well as at providing the bases of a new humanism, objectifying the humanization of the technique and the generation of a new man, literate at science, technology and the humanities.

  4. International Space Station Configuration Analysis and Integration

    Science.gov (United States)

    Anchondo, Rebekah

    2016-01-01

    Ambitious engineering projects, such as NASA's International Space Station (ISS), require dependable modeling, analysis, visualization, and robotics to ensure that complex mission strategies are carried out cost effectively, sustainably, and safely. Learn how Booz Allen Hamilton's Modeling, Analysis, Visualization, and Robotics Integration Center (MAVRIC) team performs engineering analysis of the ISS Configuration based primarily on the use of 3D CAD models. To support mission planning and execution, the team tracks the configuration of ISS and maintains configuration requirements to ensure operational goals are met. The MAVRIC team performs multi-disciplinary integration and trade studies to ensure future configurations meet stakeholder needs.

  5. Pair creation by dynamic field configurations

    International Nuclear Information System (INIS)

    Aoyama, H.

    1982-01-01

    This thesis deals with the dynamics of the classical configuration of a quantum field unstable due to pair creation. The effective action method is developed first to treat such problems for a simple two-field model. Physical quantities such as pair creation probabilities are related to a complex function called the effective configuration, which is defined to minimize the effective action. Unitarity of the S-matrix is verified at the lowest order of the weak-field approximation. At the same order, the real valued vacuum expectation value of the quantum field, named the real configuration, is constructed in terms of the effective configuration. An integro-differential equation for the real configuration is given and is used to show that the real configuration is causal, while the effective configuration is not. Two practical applications of the effective action method are discussed. The first deals with pair creation in an anisotropic universe, and the real geometry is given in terms of the effective geometry in the samll anisotropy limit. The second deals with expanding vacuum bubbles. Corresponding to three possible situations, three kinds of field equations of each of the effective configuration and the real configuration are obtained. The behavior of the bubble is also studied by a semi-classical method, and one of the three situations is suggested to be plausible

  6. The Ragnarok Architectural Software Configuration Management Model

    DEFF Research Database (Denmark)

    Christensen, Henrik Bærbak

    1999-01-01

    The architecture is the fundamental framework for designing and implementing large scale software, and the ability to trace and control its evolution is essential. However, many traditional software configuration management tools view 'software' merely as a set of files, not as an architecture....... This introduces an unfortunate impedance mismatch between the design domain (architecture level) and configuration management domain (file level.) This paper presents a software configuration management model that allows tight version control and configuration management of the architecture of a software system...

  7. Configuration management: Phase II implementation guidance

    Energy Technology Data Exchange (ETDEWEB)

    1994-03-01

    Configuration management (CM) is essential to maintaining an acceptable level of risk to the public, workers, environment, or mission success. It is a set of activities and techniques used to maintain consistency among physical and functional configuration, applicable requirements, and key documents. This document provides guidance for continuing the implementation of CM in a phased and graded manner. It describes a cost-effective approach to documented consistency with requirements, with early emphasis on items most important to safety and environmental protection. It is intended to help responsible line managers and configuration management staff personnel in meeting the Energy Systems configuration management policy standard.

  8. Comparison between four dissimilar solar panel configurations

    Science.gov (United States)

    Suleiman, K.; Ali, U. A.; Yusuf, Ibrahim; Koko, A. D.; Bala, S. I.

    2017-12-01

    Several studies on photovoltaic systems focused on how it operates and energy required in operating it. Little attention is paid on its configurations, modeling of mean time to system failure, availability, cost benefit and comparisons of parallel and series-parallel designs. In this research work, four system configurations were studied. Configuration I consists of two sub-components arranged in parallel with 24 V each, configuration II consists of four sub-components arranged logically in parallel with 12 V each, configuration III consists of four sub-components arranged in series-parallel with 8 V each, and configuration IV has six sub-components with 6 V each arranged in series-parallel. Comparative analysis was made using Chapman Kolmogorov's method. The derivation for explicit expression of mean time to system failure, steady state availability and cost benefit analysis were performed, based on the comparison. Ranking method was used to determine the optimal configuration of the systems. The results of analytical and numerical solutions of system availability and mean time to system failure were determined and it was found that configuration I is the optimal configuration.

  9. A Biblioteconomia e a Ciência da Informação na taxionomia das ciências de Charles Sanders Peirce

    Directory of Open Access Journals (Sweden)

    Carlos Cândido de Almeida

    2005-07-01

    Full Text Available Mostra a taxionomia das ciências desenvolvida por Charles Sanders Peirce (1839-1914 que divide as ciências em três ramos: ciências teóricas, ciências da revisão e ciências aplicadas. Detalha principalmente as ciências teóricas: a Matemática, a Filosofia e a Idioscopia. Discute também o conceito de Biblioteconomia e de Ciência da Informação e que segundo as definições e características, encontradas na literatura consultada, estão na condição de ciências aplicadas, direcionadas a problemas práticos da sociedade, ou seja, o problema de controle e disseminação da informação.

  10. TWRS authorization basis configuration control summary

    International Nuclear Information System (INIS)

    Mendoza, D.P.

    1997-01-01

    This document was developed to define the Authorization Basis management functional requirements for configuration control, to evaluate the management control systems currently in place, and identify any additional controls that may be required until the TWRS [Tank Waste Remediation System] Configuration Management system is fully in place

  11. Deformed configurations, band structures and spectroscopic ...

    Indian Academy of Sciences (India)

    2014-03-20

    Mar 20, 2014 ... The deformed configurations and rotational band structures in =50 Ge and Se nuclei are studied by deformed Hartree–Fock with quadrupole constraint and angular momentum projection. Apart from the `almost' spherical HF solution, a well-deformed configuration occurs at low excitation. A deformed ...

  12. Improving the quotation process with product configuration

    DEFF Research Database (Denmark)

    Hvam, Lars; Christensen, Simon Pape

    2006-01-01

    How can product configuration support the process of engineering highly complex industrial products? This article describes how an IT-based product configuration system was developed to support the process of mak-ing budget quotations. The article is based on a research project carried out...

  13. Configuration of Web services as parametric design

    NARCIS (Netherlands)

    Ten Teije, Annette; Van Harmelen, Frank; Wielinga, Bob

    2004-01-01

    The configuration of Web services is particularly hard given the heterogeneous, unreliable and open nature of the Web. Furthermore, such composite Web services are likely to be complex services, that will require adaptation for each specific use. Current approaches to Web service configuration are

  14. Upgrades to the ISIS moderator configuration

    International Nuclear Information System (INIS)

    Taylor, A.D.

    1989-01-01

    The current ISIS moderator configuration, was designed in 1980 to provide a flexible set of beams for a hypothetical instrument suite. The use of fluid moderators at three different temperatures offering six faces to the instruments, has proved to be effective. In this paper we discuss an upgrade of these moderators in the light of the current and projected instrument configuration. (author)

  15. Overview of Java application configuration frameworks

    OpenAIRE

    Denisov, Victor

    2013-01-01

    This paper reviews three major application configuration frameworks for Java-based applications: java.util.Properties, Apache Commons Configuration and Preferences API. Basic functionality of each framework is illustrated with code examples. Pros and cons of each framework are described in moderate detail. Suggestions are made about typical use cases for each framework.

  16. Synthesis and configurational analysis of phosphonate cavitands

    NARCIS (Netherlands)

    Jacopozzi, Paola; Dalcanale, Enrico; Spera, Silvia; Chrisstoffels, L.A.J.; Reinhoudt, David; Lippmann, Tino; Mann, Gerhard

    1998-01-01

    Synthesis, separation and configurational analysis of phosphonated and partially phosphonated cavitands derived from resorcinarenes are described. The configuration of all diastereomers has been elucidated by their 1H, 31P NMR spectra and 13C relaxation times. In all cases the course of the bridging

  17. Microsoft System Center Configuration Manager advanced deployment

    CERN Document Server

    Coupland, Martyn

    2014-01-01

    If you are an experienced Configuration Manager administrator looking to advance your career or get more from your current environment, then this book is ideal for you. Prior experience of deploying and managing a Configuration Manager site would be helpful in following the examples throughout this book.

  18. Generation of Astron-Spherator configuration

    International Nuclear Information System (INIS)

    Narihara, Kazumichi; Hasegawa, Mitsuru; Tomita, Yukihiro; Tsuzuki, Tetsuya; Sato, Kuninori; Mohri, Akihiro.

    1983-01-01

    It was experimentally demonstrated that Astron-Spherator configuration is formed by injecting a pulsed relativistic electron beam in a toroidal device SPAC-VI with external toroidal and vertical magnetic fields. A plasma is confined in the extended magnetic region produced by a slender core of current carrying energetic electrons. This configuration continued for 40 ms without fatal instabilities. (author)

  19. Exotic configurations for gauge theory strings

    International Nuclear Information System (INIS)

    Yajnik, U.A.

    1987-01-01

    This paper discusses a class of string configurations occuring in nonabelian gauge theories, which are such that a component of the charged scalar field responsible for the string has a nonvanishing expectation value in the core of the string. A systematic procedure is given for setting up the ansatz for such configurations. (orig.)

  20. SRP [Salt Repository Project] configuration management plan

    International Nuclear Information System (INIS)

    1987-01-01

    This configuration management plan describes the organization, policies, and procedures that will be used on the Salt Repository Project (SRP) to implement the configuration management disciplines and controls. Configuration management is a part of baseline management. Baseline management is defined in the SRP Baseline Procedures Notebook and also includes cost and schedule baselines. Configuration management is a discipline applying technical and administrative direction and surveillance to identify and document the functional and physical characteristics of an item, to control changes to those characteristics, to record and report change processing and implementation status, and to audit the results. Configuration management is designed as a project management tool to determine and control baselines, and ensure and document all components of a project interface both physically and functionally. The purpose is to ensure that the product acquired satisfies the project's technical and operational requirements, and that the technical requirements are clearly defined and controlled throughout the development and acquisition process. 5 figs

  1. Configuration Management Plan for K Basins

    International Nuclear Information System (INIS)

    Weir, W.R.; Laney, T.

    1995-01-01

    This plan describes a configuration management program for K Basins that establishes the systems, processes, and responsibilities necessary for implementation. The K Basins configuration management plan provides the methodology to establish, upgrade, reconstitute, and maintain the technical consistency among the requirements, physical configuration, and documentation. The technical consistency afforded by this plan ensures accurate technical information necessary to achieve the mission objectives that provide for the safe, economic, and environmentally sound management of K Basins and the stored material. The configuration management program architecture presented in this plan is based on the functional model established in the DOE Standard, DOE-STD-1073-93, open-quotes Guide for Operational Configuration Management Programclose quotes

  2. Evolution of the Configuration Database Design

    International Nuclear Information System (INIS)

    Salnikov, A.

    2006-01-01

    The BABAR experiment at SLAC successfully collects physics data since 1999. One of the major parts of its on-line system is the configuration database which provides other parts of the system with the configuration data necessary for data taking. Originally the configuration database was implemented in the Objectivity/DB ODBMS. Recently BABAR performed a successful migration of its event store from Objectivity/DB to ROOT and this prompted a complete phase-out of the Objectivity/DB in all other BABAR databases. It required the complete redesign of the configuration database to hide any implementation details and to support multiple storage technologies. In this paper we describe the process of the migration of the configuration database, its new design, implementation strategy and details

  3. Communicating knowledge: Making embedded configuration work

    DEFF Research Database (Denmark)

    Oddsson, Gudmundur Valur; Hvam, Lars

    2007-01-01

    A lot of systems are assembled from near-independent mechatronic subsystems that have to be configured to match each other. An example of such systems are e.g. home entertainment systems, where TV, DVD and Receiver are matched to form an overall system, and compilation of pumps and controllers...... to form fresh water supply systems. Sometimes an external knowledge system keeps track of how each subsystem has to be configured, but the actual configuration is often done manually. Installing and maintaining those kinds of systems can be a tedious task and often requires repetitive labour. The idea...... is to “split-up” the product knowledge and encapsulate it into each subsystem. Then, when the subsystems are assembled, the configuration of each subsystem can either be done automatically or with minimum input. The concept could be called: embedded configuration. This article will try to connect three aspects...

  4. Onset of pseudo-thermal equilibrium within configurations and super-configurations

    International Nuclear Information System (INIS)

    Busquet, Michel

    2006-01-01

    Level populations within a configuration and configuration populations within super-configuration or within one ion are shown to follow a Boltzmann law at some effective temperature different from the actual electron temperature (as it would be when Griem criterion is valid). Origin of this pseudo-thermal equilibrium is discussed and basis of a model are presented

  5. Onset of pseudo-thermal equilibrium within configurations and super-configurations

    Energy Technology Data Exchange (ETDEWEB)

    Busquet, Michel [ARTEP Inc., 2922 Excelsior Springs Court, Elicott City, MD 21042 (United States)]. E-mail: busquet@this.nrl.navy.mil

    2006-05-15

    Level populations within a configuration and configuration populations within super-configuration or within one ion are shown to follow a Boltzmann law at some effective temperature different from the actual electron temperature (as it would be when Griem criterion is valid). Origin of this pseudo-thermal equilibrium is discussed and basis of a model are presented.

  6. Improving motorcycle conspicuity through innovative headlight configurations.

    Science.gov (United States)

    Ranchet, Maud; Cavallo, Viola; Dang, Nguyen-Thong; Vienne, Fabrice

    2016-09-01

    Most motorcycle crashes involve another vehicle that violated the motorcycle's right-of-way at an intersection. Two kinds of perceptual failures of other road users are often the cause of such accidents: motorcycle-detection failures and motion-perception errors. The aim of this study is to investigate the effect of different headlight configurations on motorcycle detectability when the motorcycle is in visual competition with cars. Three innovative headlight configurations were tested: (1) standard yellow (central yellow headlight), (2) vertical white (one white light on the motorcyclist's helmet and two white lights on the fork in addition to the central white headlight), and (3) vertical yellow (same configuration as (2) with yellow lights instead of white). These three headlight configurations were evaluated in comparison to the standard configuration (central white headlight) in three environments containing visual distractors formed by car lights: (1) daytime running lights (DRLs), (2) low beams, or (3) DRLs and low beams. Video clips of computer-generated traffic situations were displayed briefly (250ms) to 57 drivers. The results revealed a beneficial effect of standard yellow configuration and the vertical yellow configuration on motorcycle detectability. However, this effect was modulated by the car-DRL environment. Findings and practical recommendations are discussed with regard to possible applications for motorcycles. Copyright © 2016 Elsevier Ltd. All rights reserved.

  7. FAST Plasma Scenarios and Equilibrium Configurations

    International Nuclear Information System (INIS)

    Calabro, G.; Crisanti, F.; Ramogida, G.; Cardinali, A.; Cucchiaro, A.; Maddaluno, G.; Pizzuto, A.; Pericoli Ridolfini, V.; Tuccillo, A.A.; Zonca, F.; Albanese, R.; Granucci, G.; Nowak, S.

    2008-01-01

    In this paper we present the Fusion Advanced Studies Torus (FAST) plasma scenarios and equilibrium configurations, designed to reproduce the ITER ones (with scaled plasma current) and suitable to fulfil plasma conditions for integrated studies of burning plasma physics, Plasma Wall interaction, ITER relevant operation problems and Steady State scenarios. The attention is focused on FAST flexibility in terms of both performance and physics that can be investigated: operations are foreseen at a wide range of parameters from high performance H-Mode (toroidal field, B T , up to 8.5 T; plasma current, I P , up to 8 MA) to advanced tokamak (AT) operation (I P =3 MA) as well as full non inductive current scenario (I P =2 MA). The coupled heating power is provided with 30MW delivered by an Ion Cyclotron Resonance Heating (ICRH) system (30-90MHz), 6 MW by a Lower Hybrid (LH) system (3.7 or 5 GHz) for the long pulse AT scenario, 4 MW by an Electron Cyclotron Resonant Heating (ECRH) system (170 GHz-B T =6T) for MHD and electron heating localized control and, eventually, with 10 MW by a Negative Ion Beam (NNBI), which the ports are designed to accommodate. In the reference H-mode scenario FAST preserves (with respect to ITER) fast ions induced as well as turbulence fluctuation spectra, thus, addressing the cross-scale couplings issue of micro- to meso-scale physics. The noninductive scenario at I P =2MA is obtained with 60-70 % of bootstrap and the remaining by LHCD. Predictive simulations of the H-mode scenarios described above have been performed by means of JETTO code, using a semi-empirical mixed Bohm/gyro-Bohm transport model. Plasma position and Shape Control studies are also presented for the reference scenario

  8. MAP, MAC, and vortex-rings configurations in the Weinberg-Salam model

    Science.gov (United States)

    Teh, Rosy; Ng, Ban-Loong; Wong, Khai-Ming

    2015-11-01

    We report on the presence of new axially symmetric monopoles, antimonopoles and vortex-rings solutions of the SU(2)×U(1) Weinberg-Salam model of electromagnetic and weak interactions. When the ϕ-winding number n = 1, and 2, the configurations are monopole-antimonopole pair (MAP) and monopole-antimonopole chain (MAC) with poles of alternating sign magnetic charge arranged along the z-axis. Vortex-rings start to appear from the MAP and MAC configurations when the winding number n = 3. The MAP configurations possess zero net magnetic charge whereas the MAC configurations possess net magnetic charge of 4 πn / e. In the MAP configurations, the monopole-antimonopole pair is bounded by the Z0 field flux string and there is an electromagnetic current loop encircling it. The monopole and antimonopole possess magnetic charges ± 4πn/e sin2θW respectively. In the MAC configurations there is no string connecting the monopole and the adjacent antimonopole and they possess magnetic charges ± 4 πn/e respectively. The MAC configurations possess infinite total energy and zero magnetic dipole moment whereas the MAP configurations which are actually sphalerons possess finite total energy and magnetic dipole moment. The configurations were investigated for varying values of Higgs self-coupling constant 0 ≤ λ ≤ 40 at Weinberg angle θW = π/4.

  9. National Ignition Facility Configuration Management Plan

    International Nuclear Information System (INIS)

    Cabral, S G; Moore, T L

    2002-01-01

    This Configuration Management Plan (CMP) describes the technical and administrative management process for controlling the National Ignition Facility (NIF) Project configuration. The complexity of the NIF Project (i.e., participation by multiple national laboratories and subcontractors involved in the development, fabrication, installation, and testing of NIF hardware and software, as well as construction and testing of Project facilities) requires implementation of the comprehensive configuration management program defined in this plan. A logical schematic illustrating how the plan functions is provided in Figure 1. A summary of the process is provided in Section 4.0, Configuration Change Control. Detailed procedures that make up the overall process are referenced. This CMP is consistent with guidance for managing a project's configuration provided in Department of Energy (DOE) Order 430.1, Guide PMG 10, ''Project Execution and Engineering Management Planning''. Configuration management is a formal discipline comprised of the following four elements: (1) Identification--defines the functional and physical characteristics of a Project and uniquely identifies the defining requirements. This includes selection of components of the end product(s) subject to control and selection of the documents that define the project and components. (2) Change management--provides a systematic method for managing changes to the project and its physical and functional configuration to ensure that all changes are properly identified, assessed, reviewed, approved, implemented, tested, and documented. (3) Data management--ensures that necessary information on the project and its end product(s) is systematically recorded and disseminated for decision-making and other uses. Identifies, stores and controls, tracks status, retrieves, and distributes documents. (4) Assessments and validation--ensures that the planned configuration requirements match actual physical configurations and

  10. Integration, Configuration and Coordination: from Project to Reality, at CERN

    CERN Document Server

    Barberan Marin, Maria; Bernardini, Marzia; Birtwistle, Thomas; Chemli, Samy; Corso, Jean-Pierre; Coupard, Julie; Foraz, Katy; Grillot, Serge; Muttoni, Yvon; Perrot, Anne-Laure

    2016-01-01

    The rigorous process in place at CERN to approve and follow-up the implementation of any modification of the LHC machine and its Injectors is presented in this paper. Our methodology implies the support of three teams, in charge of the configuration management, the scheduling and safety coordination, and the 3D integration studies. At each stage of the project the support of the three teams evolves, to provide the adequate support in the preparation phase and during the technical stops and long shutdowns. The formal roles and the processes used to govern the interaction of the Integration, Configuration and Coordination teams, and their relation to the project teams during the preparation and implementation phases, for activities to be performed in LHC and its injector chain are described and discussed.

  11. Improved superposition schemes for approximate multi-caloron configurations

    International Nuclear Information System (INIS)

    Gerhold, P.; Ilgenfritz, E.-M.; Mueller-Preussker, M.

    2007-01-01

    Two improved superposition schemes for the construction of approximate multi-caloron-anti-caloron configurations, using exact single (anti-)caloron gauge fields as underlying building blocks, are introduced in this paper. The first improvement deals with possible monopole-Dirac string interactions between different calorons with non-trivial holonomy. The second one, based on the ADHM formalism, improves the (anti-)selfduality in the case of small caloron separations. It conforms with Shuryak's well-known ratio-ansatz when applied to instantons. Both superposition techniques provide a higher degree of (anti-)selfduality than the widely used sum-ansatz, which simply adds the (anti)caloron vector potentials in an appropriate gauge. Furthermore, the improved configurations (when discretized onto a lattice) are characterized by a higher stability when they are exposed to lattice cooling techniques

  12. Por uma ciência formativa e indiciária: proposta epistemológica para a ciência da informação Formative science and indicial science: epistemological proposal for information science

    Directory of Open Access Journals (Sweden)

    Eliany Alvarenga de Araújo

    2006-01-01

    Full Text Available Reflexão epistemológica sobre a Ciência da Informação como “fazer científico” que se estrutura na Ciência Moderna, em termos teóricos e metodológicos e nas Tecnologias daInformação, em termos aplicados. Tal configuração possibilitou o surgimento desta ciência, porém consideramos que a mesma não garantirá à mesma o pleno desenvolvimento comocampo de conhecimento consistente e moderno. A Ciência Moderna, enquanto visão e prática científica encontra-se esgotada e as Tecnologias de Informação são apenas mecanismos autoregulados que funcionam segundo princípios de automatismos. A partir destas considerações propomos o conceito de ciência formativa (Bachelard, 1996 e o paradigma indiciário (Ginzburg, 1991 como bases teóricas e metodológicas para uma epistemologia da Ciência da Informação. O conceito de ciência formativa se baseia no principio dos três estados do espírito científico e nas condições psicológicas do progresso científico e o paradigma indiciário propõe a intuição (empírica e racional como base metodológica para o fazer científico.Epistemological reflections on the Information Science as scientific field that if structure in the context of modern science, in theoretical and methodological terms and technologies of the information in applied terms. Such configuration made possible the sprouting of this science; however we consider that the same one will not guarantee to this science the full development as field of consistent and modern knowledge. Modern Science, while scientific practical vision and meets depleted and the information technologies are only auto-regulated mechanisms that function according to principles of automatisms. To leave of these considerations we propols the concept of Formative Science (Bachelard, 1996 and the Indiciario Paradigm (1991 with epistemological basis for the Information Science. The concept of formative science if a base on the principles of tree

  13. A new approach to configurable primary data collection.

    Science.gov (United States)

    Stanek, J; Babkin, E; Zubov, M

    2016-09-01

    The formats, semantics and operational rules of data processing tasks in genomics (and health in general) are highly divergent and can rapidly change. In such an environment, the problem of consistent transformation and loading of heterogeneous input data to various target repositories becomes a critical success factor. The objective of the project was to design a new conceptual approach to configurable data transformation, de-identification, and submission of health and genomic data sets. Main motivation was to facilitate automated or human-driven data uploading, as well as consolidation of heterogeneous sources in large genomic or health projects. Modern methods of on-demand specialization of generic software components were applied. For specification of input-output data and required data collection activities, we propose a simple data model of flat tables as well as a domain-oriented graphical interface and portable representation of transformations in XML. Using such methods, the prototype of the Configurable Data Collection System (CDCS) was implemented in Java programming language with Swing graphical interfaces. The core logic of transformations was implemented as a library of reusable plugins. The solution is implemented as a software prototype for a configurable service-oriented system for semi-automatic data collection, transformation, sanitization and safe uploading to heterogeneous data repositories-CDCS. To address the dynamic nature of data schemas and data collection processes, the CDCS prototype facilitates interactive, user-driven configuration of the data collection process and extends basic functionality with a wide range of third-party plugins. Notably, our solution also allows for the reduction of manual data entry for data originally missing in the output data sets. First experiments and feedback from domain experts confirm the prototype is flexible, configurable and extensible; runs well on data owner's systems; and is not dependent on

  14. Configurations of Leadership Practices in Hospital Units

    DEFF Research Database (Denmark)

    Meier, Ninna

    2015-01-01

    configurations of leadership practices varied in four different clinical settings, thus contributing with contextual accounts of leadership as practice, and suggested “configurations of practice” as a way to carve out similarities and differences in leadership practices across settings....... and interviews with ten interdisciplinary clinical managers. Findings: – Comparing leadership as configurations of practices across four different clinical settings, the author shows how flexible and often shared leadership practices were embedded in and central to the core clinical work in all units studied...

  15. Atom localization with double-cascade configuration

    International Nuclear Information System (INIS)

    Gordeev, Maksim Yu; Rozhdestvensky, Yuri V; Efremova, Ekaterina A

    2016-01-01

    We investigate the one-dimensional (1D) and two-dimensional (2D) atom localization of a four-level system in a double-cascade configuration. We demonstrate the possibility of 1D localization in the field of a standing wave, 2D localization in the field of two standing waves and 2D localization only in the field of running waves by using different configurations of driven waves on transitions. In addition, for each configuration we reached a high-precision atom localization in one of the states at scales much smaller than the wavelength of the incident optical radiation. (paper)

  16. Simulation of steam explosion in stratified melt-coolant configuration

    International Nuclear Information System (INIS)

    Leskovar, Matjaž; Centrih, Vasilij; Uršič, Mitja

    2016-01-01

    Highlights: • Strong steam explosions may develop spontaneously in stratified configurations. • Considerable melt-coolant premixed layer formed in subcooled water with hot melts. • Analysis with MC3D code provided insight into stratified steam explosion phenomenon. • Up to 25% of poured melt was mixed with water and available for steam explosion. • Better instrumented experiments needed to determine dominant mixing process. - Abstract: A steam explosion is an energetic fuel coolant interaction process, which may occur during a severe reactor accident when the molten core comes into contact with the coolant water. In nuclear reactor safety analyses steam explosions are primarily considered in melt jet-coolant pool configurations where sufficiently deep coolant pool conditions provide complete jet breakup and efficient premixture formation. Stratified melt-coolant configurations, i.e. a molten melt layer below a coolant layer, were up to now believed as being unable to generate strong explosive interactions. Based on the hypothesis that there are no interfacial instabilities in a stratified configuration it was assumed that the amount of melt in the premixture is insufficient to produce strong explosions. However, the recently performed experiments in the PULiMS and SES (KTH, Sweden) facilities with oxidic corium simulants revealed that strong steam explosions may develop spontaneously also in stratified melt-coolant configurations, where with high temperature melts and subcooled water conditions a considerable melt-coolant premixed layer is formed. In the article, the performed study of steam explosions in a stratified melt-coolant configuration in PULiMS like conditions is presented. The goal of this analytical work is to supplement the experimental activities within the PULiMS research program by addressing the key questions, especially regarding the explosivity of the formed premixed layer and the mechanisms responsible for the melt-water mixing. To

  17. External magnetic field configurations for EXTRAP

    International Nuclear Information System (INIS)

    Bonnevier, B.

    1982-08-01

    The strongly inhomogeneous magnetic field for stabilization of a pinch in an Extrap configuration can be created in various ways. Some possibilities both for the linear case and for the toroidal case are discussed. (author)

  18. Space shuttle configuration accounting functional design specification

    Science.gov (United States)

    1974-01-01

    An analysis is presented of the requirements for an on-line automated system which must be capable of tracking the status of requirements and engineering changes and of providing accurate and timely records. The functional design specification provides the definition, description, and character length of the required data elements and the interrelationship of data elements to adequately track, display, and report the status of active configuration changes. As changes to the space shuttle program levels II and III configuration are proposed, evaluated, and dispositioned, it is the function of the configuration management office to maintain records regarding changes to the baseline and to track and report the status of those changes. The configuration accounting system will consist of a combination of computers, computer terminals, software, and procedures, all of which are designed to store, retrieve, display, and process information required to track proposed and proved engineering changes to maintain baseline documentation of the space shuttle program levels II and III.

  19. Configuration Management for Wendelstein 7-X

    International Nuclear Information System (INIS)

    Brakel, R.; Eeten, P.v.; Hartmann, D.A.; Henkelmann, K.; Knauer, J.; Mueller, K.; Okkenga-Wolf, A.; Wenzel, U.

    2009-01-01

    A complex system like the large superconducting Wendelstein 7-X stellarator necessitates a dedicated organizational structure which assures permanent consistency between the requirements of its system specification and the performance attributes of all its components throughout its life time. This includes well-defined processes and centrally coordinated information structures. For this purposes the department Configuration Management (CM) has recently been established at W7-X. The detailed tasks of CM for W7-X are oriented along common CM standards and comprise configuration identification, change management, configuration status accounting and configuration verification. While the assembly of W7-X is proceeding some components are still under procurement or even under design. Thus design changes and non-conformances may have a direct impact on the assembly process. Highest priority has therefore been assigned to efficient control of change and non-conformance processes which might delay the assembly schedule.

  20. Molecular Electronic Terms and Molecular Orbital Configurations.

    Science.gov (United States)

    Mazo, R. M.

    1990-01-01

    Discussed are the molecular electronic terms which can arise from a given electronic configuration. Considered are simple cases, molecular states, direct products, closed shells, and open shells. Two examples are provided. (CW)

  1. Deformed configurations, band structures and spectroscopic ...

    Indian Academy of Sciences (India)

    2014-03-20

    Mar 20, 2014 ... Our study gives insight into possible deformed structures at spherical shell closure. ... Considerable experimental and theoretical efforts ... True deformation effects can be seen only by considering configuration mixing.

  2. Microsoft Windows 2000 Router Configuration Guide

    National Research Council Canada - National Science Library

    Richburg, Florence

    2001-01-01

    The purpose of this guide is to provide technical guidance to network administrators of small to medium size networks in the configuration and integration of Microsoft Windows 2000 Server Router features...

  3. Status Configurations, Military Service and Higher Education.

    Science.gov (United States)

    Wang, Lin; Elder, Glen H; Spence, Naomi J

    2012-12-01

    The U.S. Armed Forces offer educational and training benefits as incentives for service. This study investigates the influence of status configurations on military enlistment and their link to greater educational opportunity. Three statuses (socioeconomic status of origin, cognitive ability and academic performance) have particular relevance for life course options. We hypothesize that young men with inconsistent statuses are more likely to enlist than men with consistent status profiles, and that military service improves access to college for certain configurations. Analyses of the National Longitudinal Study of Adolescent Health (Add Health) show (1. that several status configurations markedly increased the likelihood of military enlistment and (2. within status configurations, recruits were generally more likely to enroll in higher education than nonveterans, with associate degrees being more likely.

  4. Optimal sensor configuration for complex systems

    DEFF Research Database (Denmark)

    Sadegh, Payman; Spall, J. C.

    1998-01-01

    . The procedure for sensor configuration is based on the simultaneous perturbation stochastic approximation (SPSA) algorithm. SPSA avoids the need for detailed modeling of the sensor response by simply relying on the observed responses obtained by limited experimentation with test sensor configurations. We......The paper considers the problem of sensor configuration for complex systems with the aim of maximizing the useful information about certain quantities of interest. Our approach involves: 1) definition of an appropriate optimality criterion or performance measure; and 2) description of an efficient...... and practical algorithm for achieving the optimality objective. The criterion for optimal sensor configuration is based on maximizing the overall sensor response while minimizing the correlation among the sensor outputs, so as to minimize the redundant information being provided by the multiple sensors...

  5. Optimal sensor configuration for complex systems

    DEFF Research Database (Denmark)

    Sadegh, Payman; Spall, J. C.

    1998-01-01

    configuration is based on maximizing the overall sensor response while minimizing the correlation among the sensor outputs. The procedure for sensor configuration is based on simultaneous perturbation stochastic approximation (SPSA). SPSA avoids the need for detailed modeling of the sensor response by simply......Considers the problem of sensor configuration for complex systems. Our approach involves definition of an appropriate optimality criterion or performance measure, and description of an efficient and practical algorithm for achieving the optimality objective. The criterion for optimal sensor...... relying on observed responses as obtained by limited experimentation with test sensor configurations. We illustrate the approach with the optimal placement of acoustic sensors for signal detection in structures. This includes both a computer simulation study for an aluminum plate, and real...

  6. Theorem on axially symmetric gravitational vacuum configurations

    Energy Technology Data Exchange (ETDEWEB)

    Papadopoulos, A; Le Denmat, G [Paris-6 Univ., 75 (France). Inst. Henri Poincare

    1977-01-24

    A theorem is proved which asserts the non-existence of axially symmetric gravitational vacuum configurations with non-stationary rotation only. The eventual consequences in black-hole physics are suggested.

  7. Status Configurations, Military Service and Higher Education

    Science.gov (United States)

    Wang, Lin; Elder, Glen H.; Spence, Naomi J.

    2012-01-01

    The U.S. Armed Forces offer educational and training benefits as incentives for service. This study investigates the influence of status configurations on military enlistment and their link to greater educational opportunity. Three statuses (socioeconomic status of origin, cognitive ability and academic performance) have particular relevance for life course options. We hypothesize that young men with inconsistent statuses are more likely to enlist than men with consistent status profiles, and that military service improves access to college for certain configurations. Analyses of the National Longitudinal Study of Adolescent Health (Add Health) show (1. that several status configurations markedly increased the likelihood of military enlistment and (2. within status configurations, recruits were generally more likely to enroll in higher education than nonveterans, with associate degrees being more likely. PMID:24511161

  8. Configurable Web Warehouses construction through BPM Systems

    Directory of Open Access Journals (Sweden)

    Andrea Delgado

    2016-08-01

    Full Text Available The process of building Data Warehouses (DW is well known with well defined stages but at the same time, mostly carried out manually by IT people in conjunction with business people. Web Warehouses (WW are DW whose data sources are taken from the web. We define a flexible WW, which can be configured accordingly to different domains, through the selection of the web sources and the definition of data processing characteristics. A Business Process Management (BPM System allows modeling and executing Business Processes (BPs providing support for the automation of processes. To support the process of building flexible WW we propose a two BPs level: a configuration process to support the selection of web sources and the definition of schemas and mappings, and a feeding process which takes the defined configuration and loads the data into the WW. In this paper we present a proof of concept of both processes, with focus on the configuration process and the defined data.

  9. Molecular dynamics simulation of equilibrium configurations of plasmas containing multi-species dusts

    International Nuclear Information System (INIS)

    Liu, Yanhong; Chew, Lock Yue

    2007-01-01

    Equilibrium configurations of dusty plasmas with grains of different sizes, which interact through a screened Coulomb force field and confined by a two-dimensional quadratic potential, are studied using molecular dynamics simulation. The system configuration depends on the sizes, masses and charges of the grain species as well as the screening strength of the background plasma. The consideration of the grain size has established a different equilibrium configuration relative to that of point grains. In the new configurations, grains of different species separate into different shells, with the grains of larger mass and charge located away from the system center, forming a shell that surrounds the grains of smaller mass and charge at the system center. This configuration occurs beyond a critical grain radius, and its structure and size are determined by the competing effects between the inter-grain electrostatic repulsive force, the screening effect of the plasma and the mass-dependent confinement force of the quadratic potential

  10. Vortex configuration in the presence of local magnetic field and locally applied stress

    International Nuclear Information System (INIS)

    Wissberg, Shai; Kremen, Anna; Shperber, Yishai; Kalisky, Beena

    2017-01-01

    Highlights: • We discuss different ways to determine vortex configuration using a scanning SQUID. • We determined the vortex configuration by approaching the sample during cooling. • We observed an accumulation of vortices when contact was made with the sample. • We show how we can manipulate local vortex configuration using contact. - Abstract: Vortex configuration is determined by the repulsive interaction, which becomes dominant with increasing vortex density, by the pinning potential, and by other considerations such as the local magnetic fields, currents flowing in the sample, or as we showed recently, by local stress applied on the sample. In this work we describe different ways to control vortex configuration using scanning SQUID microscopy.

  11. Vortex configuration in the presence of local magnetic field and locally applied stress

    Energy Technology Data Exchange (ETDEWEB)

    Wissberg, Shai; Kremen, Anna; Shperber, Yishai; Kalisky, Beena, E-mail: beena@biu.ac.il

    2017-02-15

    Highlights: • We discuss different ways to determine vortex configuration using a scanning SQUID. • We determined the vortex configuration by approaching the sample during cooling. • We observed an accumulation of vortices when contact was made with the sample. • We show how we can manipulate local vortex configuration using contact. - Abstract: Vortex configuration is determined by the repulsive interaction, which becomes dominant with increasing vortex density, by the pinning potential, and by other considerations such as the local magnetic fields, currents flowing in the sample, or as we showed recently, by local stress applied on the sample. In this work we describe different ways to control vortex configuration using scanning SQUID microscopy.

  12. Discharge breakdown in the EXTRAP configuration

    International Nuclear Information System (INIS)

    Drake, J.R.

    1982-02-01

    The breakdown of a discharge in a linear EXTRAP configuration has been studied experimentally. In this configuration the breakdown occurs along the zero B-field line, which is the axis of the linear octupole magnetic field, between the anode and cathode which constitute the ends of the linear device. Breakdown could be described by a modified Townsend criterion which included additional electron losses due to the presence of the B-field transverse to the discharge. (author)

  13. An intelligent sales assistant for configurable products

    OpenAIRE

    Molina, Martin

    2001-01-01

    Some of the recent proposals of web-based applications are oriented to provide advanced search services through virtual shops. Within this context, this paper proposes an advanced type of software application that simulates how a sales assistant dialogues with a consumer to dynamically configure a product according to particular needs. The paper presents the general knowl- edge model that uses artificial intelligence and knowledge-based techniques to simulate the configuration process. Finall...

  14. Particle transort in field-reversed configurations

    Energy Technology Data Exchange (ETDEWEB)

    Tuszewski, M.; Linford, R.K.; Lipson, J.; Sgro, A.G.

    1981-01-01

    A field reversed configuration (FRC) is a compact toroid that contains no toroidal field. These plasmas are observed to be grossly stable for about 10-100 ..mu..sec. The lifetimes appear limited by an n = 2 rotational instability which may be caused by particle loss. Particle transport is therefore an important issue for these configurations. We investigate particle loss with a steady-state, 1-D model which approximates the experimental observation of elongated FRC equilibrium with about constant separatrix radius.

  15. Benzofuranoid and bicyclooctanoid neolignans:absolute configuration

    International Nuclear Information System (INIS)

    Alvarenga, M.A. de; Giesbrecht, A.M.; Gottlieb, O.R.; Yoshida, M.

    1977-01-01

    The naturally occuring benzofuranoid and bicyclo (3,2,1) octanoid neolignans have their relative configurations established by 1 H and 13 C NMR, inclusively with aid of the solvent shift technique. Interconversion of the benzofuranoid type compounds, as well as for a benzofuranoid to a bicyclooctanoid derivate, make ORD correlations, ultimately with (2S, 3S) - and (2R,3R)-2,3- dihydrobenzofurans, possible, and led to the absolute configurations of both series of neolignans [pt

  16. Observed benefits from product configuration systems

    DEFF Research Database (Denmark)

    Hvam, Lars; Haug, Anders; Mortensen, Niels Henrik

    2013-01-01

    This article presents a study of the benefits obtained from applying product configuration systems based on a case study in four industry companies. The impacts are described according to main objectives in literature for imple-menting product configuration systems: lead time in the specification...... affected by the use of product configu-ration systems e.g. increased sales, decrease in the number of SKU's, improved ability to introduce new products, and cost reductions.......This article presents a study of the benefits obtained from applying product configuration systems based on a case study in four industry companies. The impacts are described according to main objectives in literature for imple-menting product configuration systems: lead time in the specification...... processes, on-time delivery of the specifica-tions, and resource consumption for making specifications, quality of specifications, optimization of products and services, and other observations. The purpose of the study is partly to identify specific impacts observed from implementing product configuration...

  17. Dynamic airspace configuration by genetic algorithm

    Directory of Open Access Journals (Sweden)

    Marina Sergeeva

    2017-06-01

    Full Text Available With the continuous air traffic growth and limits of resources, there is a need for reducing the congestion of the airspace systems. Nowadays, several projects are launched, aimed at modernizing the global air transportation system and air traffic management. In recent years, special interest has been paid to the solution of the dynamic airspace configuration problem. Airspace sector configurations need to be dynamically adjusted to provide maximum efficiency and flexibility in response to changing weather and traffic conditions. The main objective of this work is to automatically adapt the airspace configurations according to the evolution of traffic. In order to reach this objective, the airspace is considered to be divided into predefined 3D airspace blocks which have to be grouped or ungrouped depending on the traffic situation. The airspace structure is represented as a graph and each airspace configuration is created using a graph partitioning technique. We optimize airspace configurations using a genetic algorithm. The developed algorithm generates a sequence of sector configurations for one day of operation with the minimized controller workload. The overall methodology is implemented and successfully tested with air traffic data taken for one day and for several different airspace control areas of Europe.

  18. Intellectual Model-Based Configuration Management Conception

    Directory of Open Access Journals (Sweden)

    Bartusevics Arturs

    2014-07-01

    Full Text Available Software configuration management is one of the most important disciplines within the software development project, which helps control the software evolution process and allows including into the end project only tested and validated changes. To achieve this, software management completes certain tasks. Concrete tools are used for technical implementation of tasks, such as version control systems, servers of continuous integration, compilers, etc. A correct configuration management process usually requires several tools, which mutually exchange information by generating various kinds of transfers. When it comes to introducing the configuration management process, often there are situations when tool installation is started, yet at that given moment there is no general picture of the total process. The article offers a model-based configuration management concept, which foresees the development of an abstract model for the configuration management process that later is transformed to lower abstraction level models and tools are indicated to support the technical process. A solution of this kind allows a more rational introduction and configuration of tools

  19. The configuration of residential area in urban structure of the palace in Siak Sri Indrapura - Riau

    Science.gov (United States)

    Rijal, Muhammad

    2018-05-01

    This article is part of major research in describing the configuration of waterfront residential area in urban space structure of the palace and related to the Malay Kingdom in the waterside of the Strait of Malacca. This research aimed to identify the configuration of riverfront residential area in Siak Sri Indrapura City based on physical and non-physical aspects. The method used in this research was qualitative rationalistic referring to the components of urban design theory. The results of the research showed that the spatial configuration in Siak Sri Indrapura City is linear and related to the past events and socio-cultural and socio-economic interaction of the society.

  20. MCSA Windows Server 2012 R2 installation and configuration study guide exam 70-410

    CERN Document Server

    Panek, William

    2015-01-01

    Master Windows Server installation and configuration withhands-on practice and interactive study aids for the MCSA: WindowsServer 2012 R2 exam 70-410 MCSA: Windows Server 2012 R2 Installation and ConfigurationStudy Guide: Exam 70-410 provides complete preparationfor exam 70-410: Installing and Configuring Windows Server 2012 R2.With comprehensive coverage of all exam topics and plenty ofhands-on practice, this self-paced guide is the ideal resource forthose preparing for the MCSA on Windows Server 2012 R2. Real-worldscenarios demonstrate how the lessons are applied in everydaysettings. Reader

  1. Study for optimization of a 60 Co industrial irradiator of 250 k Ci

    International Nuclear Information System (INIS)

    Pina V, G.

    1995-01-01

    This work presents results of a benchmark between calculated and experimental absorbed dose values for a typical product, in a 60 Co industrial irradiator, located at ININ, Mexico. The goal of this work is to reach a ± 10 % approximation between both values. ININ 60 Co industrial irradiator is a two level, two layer system with overlapping product configuration, 56 irradiation positions with an activity of around 250 k Ci. Calculated values were obtained by QAD-CGGP code. This code uses a point kernel technique, build-up factors fitting was done by geometrical progression and combinatorial geometry was used for 3 D system description. Main code modifications were related with source simulation by punctual sources and energy spectrum (16 energy groups) and anisotropic emission were also considered. Experimental data were obtained from routine dosimetry which was done with red acrylic pellets; they were irradiated together the product in predetermined positions, for 36 maximum and minimum absorbed dose values. Typical product was polypropylene Petri dish packages, apparent density 0.13 g/cm 3 . It was chosen because regular geometry (2 packages per full irradiator container) and enough amount for considering homogeneous loading inside irradiation chamber. Required minimum dose was 15 kGy. Results showed a 8% variation between calculated and experimental values for maximum absorbed dose (18.2 kGy vs 16.8 kGy) and 3 % variation for minimum absorbed dose (13.8 kGy vs 14.3 kGy); these results fixed with the original proposal. (Author)

  2. Feedback control of plasma configuration in JT-60

    International Nuclear Information System (INIS)

    Ninomiya, Hiromasa; Kikuchi, Mitsuru; Yoshino, Ryuji; Hosogane, Nobuyuki; Kimura, Toyoaki; Kurihara, Kenichi; Takahashi, Minoru; Hayashi, Kazuo.

    1986-08-01

    Plasma current, plasma position (center of the outermost magnetic surface), decay index n index and width of the divertor throat are feedback controlled by using 5 kinds of poloidal field coils in JT-60. 5 control commands are calculated in a feedback control computer in each 1 msec. These feedback control functions are checked in ohmically heated plasma. The control characteristics of the plasma are well understood by the simplified control analysis and are consistent with the precise matrix transfer function analysis in the frequency domain and the simulation analysis which include the effects of eddy currents, delay time elements and mutual interactions between controllers. The usefulness of these analyses is experimentally confirmed. Each controlled variable is well feedback controlled to the command and the experimentally realized equilibrium configuration is checked by the well calibrated magnetic probes. Fast boundary identification code is used for the identification of the equilibrium and results are consistent with the precalculated plasma equilibria. By using this feedback control system of the plasma configuration and the equilibrium identification method, we have obtained the stable limiter and divertor configuration. The maximum parameters obtained during OH(I) experimental period are plasma current I p = 1.8 MA, the effective safety factor q eff e = 5.7 x 10 19 m -3 (Murakami parameter of 4.5) and the pulse length of 5 ∼ 10 sec. (author)

  3. Local random configuration-tree theory for string repetition and facilitated dynamics of glass

    Science.gov (United States)

    Lam, Chi-Hang

    2018-02-01

    We derive a microscopic theory of glassy dynamics based on the transport of voids by micro-string motions, each of which involves particles arranged in a line hopping simultaneously displacing one another. Disorder is modeled by a random energy landscape quenched in the configuration space of distinguishable particles, but transient in the physical space as expected for glassy fluids. We study the evolution of local regions with m coupled voids. At a low temperature, energetically accessible local particle configurations can be organized into a random tree with nodes and edges denoting configurations and micro-string propagations respectively. Such trees defined in the configuration space naturally describe systems defined in two- or three-dimensional physical space. A micro-string propagation initiated by a void can facilitate similar motions by other voids via perturbing the random energy landscape, realizing path interactions between voids or equivalently string interactions. We obtain explicit expressions of the particle diffusion coefficient and a particle return probability. Under our approximation, as temperature decreases, random trees of energetically accessible configurations exhibit a sequence of percolation transitions in the configuration space, with local regions containing fewer coupled voids entering the non-percolating immobile phase first. Dynamics is dominated by coupled voids of an optimal group size, which increases as temperature decreases. Comparison with a distinguishable-particle lattice model (DPLM) of glass shows very good quantitative agreements using only two adjustable parameters related to typical energy fluctuations and the interaction range of the micro-strings.

  4. Configuration affects parallel stent grafting results.

    Science.gov (United States)

    Tanious, Adam; Wooster, Mathew; Armstrong, Paul A; Zwiebel, Bruce; Grundy, Shane; Back, Martin R; Shames, Murray L

    2018-05-01

    A number of adjunctive "off-the-shelf" procedures have been described to treat complex aortic diseases. Our goal was to evaluate parallel stent graft configurations and to determine an optimal formula for these procedures. This is a retrospective review of all patients at a single medical center treated with parallel stent grafts from January 2010 to September 2015. Outcomes were evaluated on the basis of parallel graft orientation, type, and main body device. Primary end points included parallel stent graft compromise and overall endovascular aneurysm repair (EVAR) compromise. There were 78 patients treated with a total of 144 parallel stents for a variety of pathologic processes. There was a significant correlation between main body oversizing and snorkel compromise (P = .0195) and overall procedural complication (P = .0019) but not with endoleak rates. Patients were organized into the following oversizing groups for further analysis: 0% to 10%, 10% to 20%, and >20%. Those oversized into the 0% to 10% group had the highest rate of overall EVAR complication (73%; P = .0003). There were no significant correlations between any one particular configuration and overall procedural complication. There was also no significant correlation between total number of parallel stents employed and overall complication. Composite EVAR configuration had no significant correlation with individual snorkel compromise, endoleak, or overall EVAR or procedural complication. The configuration most prone to individual snorkel compromise and overall EVAR complication was a four-stent configuration with two stents in an antegrade position and two stents in a retrograde position (60% complication rate). The configuration most prone to endoleak was one or two stents in retrograde position (33% endoleak rate), followed by three stents in an all-antegrade position (25%). There was a significant correlation between individual stent configuration and stent compromise (P = .0385), with 31

  5. Configuring Airspace Sectors with Approximate Dynamic Programming

    Science.gov (United States)

    Bloem, Michael; Gupta, Pramod

    2010-01-01

    In response to changing traffic and staffing conditions, supervisors dynamically configure airspace sectors by assigning them to control positions. A finite horizon airspace sector configuration problem models this supervisor decision. The problem is to select an airspace configuration at each time step while considering a workload cost, a reconfiguration cost, and a constraint on the number of control positions at each time step. Three algorithms for this problem are proposed and evaluated: a myopic heuristic, an exact dynamic programming algorithm, and a rollouts approximate dynamic programming algorithm. On problem instances from current operations with only dozens of possible configurations, an exact dynamic programming solution gives the optimal cost value. The rollouts algorithm achieves costs within 2% of optimal for these instances, on average. For larger problem instances that are representative of future operations and have thousands of possible configurations, excessive computation time prohibits the use of exact dynamic programming. On such problem instances, the rollouts algorithm reduces the cost achieved by the heuristic by more than 15% on average with an acceptable computation time.

  6. Comparison of hollow cathode discharge plasma configurations

    International Nuclear Information System (INIS)

    Farnell, Casey C; Farnell, Cody C; Williams, John D

    2011-01-01

    Hollow cathodes used in plasma contactor and electric propulsion devices provide electrons for sustaining plasma discharges and enabling plasma bridge neutralization. Life tests show erosion on hollow cathodes exposed to the plasma environment produced in the region downstream of these devices. To explain the observed erosion, plasma flow field measurements are presented for hollow cathode generated plasmas using both directly immersed probes and remotely located plasma diagnostics. Measurements on two cathode discharge configurations are presented: (1) an open, no magnetic field configuration and (2) a setup simulating the discharge chamber environment of an ion thruster. In the open cathode configuration, large amplitude plasma potential oscillations, ranging from 20 to 85 V within a 34 V discharge, were observed using a fast response emissive probe. These oscillations were observed over a dc potential profile that included a well-defined potential hill structure. A remotely located electrostatic analyzer (ESA) was used to measure the energy of ions produced within the plasma, and energies were detected that met, and in some cases exceeded, the peak oscillatory plasma potentials detected by the emissive probe. In the ion thruster discharge chamber configuration, plasma potentials from the emissive probe again agreed with ion energies recorded by the remotely located ESA; however, much lower ion energies were detected compared with the open configuration. A simplified ion-transit model that uses temporal and spatial plasma property measurements is presented and used to predict far-field plasma streaming properties. Comparisons between the model and remote measurements are presented.

  7. Configuration Fuzzing for Software Vulnerability Detection.

    Science.gov (United States)

    Dai, Huning; Murphy, Christian; Kaiser, Gail

    2010-02-15

    Many software security vulnerabilities only reveal themselves under certain conditions, i.e., particular configurations of the software together with its particular runtime environment. One approach to detecting these vulnerabilities is fuzz testing, which feeds a range of randomly modified inputs to a software application while monitoring it for failures. However, typical fuzz testing makes no guarantees regarding the syntactic and semantic validity of the input, or of how much of the input space will be explored. To address these problems, in this paper we present a new testing methodology called configuration fuzzing. Configuration fuzzing is a technique whereby the configuration of the running application is randomly modified at certain execution points, in order to check for vulnerabilities that only arise in certain conditions. As the application runs in the deployment environment, this testing technique continuously fuzzes the configuration and checks "security invariants" that, if violated, indicate a vulnerability; however, the fuzzing is performed in a duplicated copy of the original process, so that it does not affect the state of the running application. In addition to discussing the approach and describing a prototype framework for implementation, we also present the results of a case study to demonstrate the approach's efficiency.

  8. Evaluating the fermionic determinant of dynamical configurations

    International Nuclear Information System (INIS)

    Hasenfratz, Anna; Alexandru, Andrei

    2002-01-01

    We propose and study an improved method to calculate the fermionic determinant of dynamical configurations. The evaluation or at least stochastic estimation of the ratios of fermionic determinants is essential for a recently proposed updating method of smeared link dynamical fermions. This update creates a sequence of configurations by changing a subset of the gauge links by a pure gauge heat bath or over-relaxation step. The acceptance of the proposed configuration depends on the ratio of the fermionic determinants on the new and original configurations. We study this ratio as a function of the number of links that are changed in the heat bath update. We find that even when every link of a given direction and parity of a 10 fm 4 configuration is updated, the average of the determinant ratio is still close to one and with the improved stochastic estimator the proposed change is accepted with about 20% probability. This improvement suggests that the new updating technique can be efficient even on large lattices and could provide an updating method for dynamical overlap actions

  9. System of ispFlash configuration

    International Nuclear Information System (INIS)

    Bourrion, Olivier

    2003-01-01

    The aim of this module is to allow the use of FPGA components instead of EPLD components which for an equivalent or even inferior capacity are more expensive. For instance, the idea is to replace CPLD components having 512 macro-cells by one FPGA spartan II of Xilinx. However, due to the configuration's volatility, one configuration means is needed to put under voltage. A solution appears to be the using of a high capacity Flash memory coupled to a CPLD of small size to comply with the FPGA configuration protocol; also, one has to provide an in situ configuration means for this memory. Obviously, a product having an equivalent functionality already exists, since Xilinx and ALTERA supply PROMs of serial configuration. Unfortunately, they are expensive and a dealer is implied while the FLASH, the small CPLD and the FPGA spartan II are currently available. In conclusion, by using this assembly, which requires a small supplementary surface and a delay of upmost 240 ms (for the largest FPGA 1 Mbit), one obtains a solution cheaper and more performing than an EPLD of high capacity

  10. Prediction of Protein Configurational Entropy (Popcoen).

    Science.gov (United States)

    Goethe, Martin; Gleixner, Jan; Fita, Ignacio; Rubi, J Miguel

    2018-03-13

    A knowledge-based method for configurational entropy prediction of proteins is presented; this methodology is extremely fast, compared to previous approaches, because it does not involve any type of configurational sampling. Instead, the configurational entropy of a query fold is estimated by evaluating an artificial neural network, which was trained on molecular-dynamics simulations of ∼1000 proteins. The predicted entropy can be incorporated into a large class of protein software based on cost-function minimization/evaluation, in which configurational entropy is currently neglected for performance reasons. Software of this type is used for all major protein tasks such as structure predictions, proteins design, NMR and X-ray refinement, docking, and mutation effect predictions. Integrating the predicted entropy can yield a significant accuracy increase as we show exemplarily for native-state identification with the prominent protein software FoldX. The method has been termed Popcoen for Prediction of Protein Configurational Entropy. An implementation is freely available at http://fmc.ub.edu/popcoen/ .

  11. As ciências naturais e as ciências do espírito na era da globalização

    Directory of Open Access Journals (Sweden)

    Jaeschke, Walter

    2006-01-01

    Full Text Available Este artigo, o autor apresenta, primeiramente, reflexões de cunho histórico sobre a relação entre as Ciências Naturais e as Ciências do Espírito, seguidas de observações, de caráter mais sistemático, sobre o conceito das próprias Ciências do Espírito. Com fundamento nessas observações, tece algumas reflexões sobre até que ponto podemos esperar da globalização efeitos sobre as Ciências Naturais e as Ciências do Espírito

  12. Fiber optic configurations for local area networks

    Science.gov (United States)

    Nassehi, M. M.; Tobagi, F. A.; Marhic, M. E.

    1985-01-01

    A number of fiber optic configurations for a new class of demand assignment multiple-access local area networks requiring a physical ordering among stations are proposed. In such networks, the data transmission and linear-ordering functions may be distinguished and be provided by separate data and control subnetworks. The configurations proposed for the data subnetwork are based on the linear, star, and tree topologies. To provide the linear-ordering function, the control subnetwork must always have a linear unidirectional bus structure. Due to the reciprocity and excess loss of optical couplers, the number of stations that can be accommodated on a linear fiber optic bus is severely limited. Two techniques are proposed to overcome this limitation. For each of the data and control subnetwork configurations, the maximum number of stations as a function of the power margin, for both reciprocal and nonreciprocal couplers, is computed.

  13. Configurational entropy in brane-world models

    Energy Technology Data Exchange (ETDEWEB)

    Correa, R.A.C. [CCNH, Universidade Federal do ABC, Santo Andre, SP (Brazil); Rocha, Roldao da [CMCC, Universidade Federal do ABC, Santo Andre, SP (Brazil); International School for Advanced Studies (SISSA), Trieste (Italy)

    2015-11-15

    In this work we investigate the entropic information on thick brane-world scenarios and its consequences. The brane-world entropic information is studied for the sine-Gordon model and hence the brane-world entropic information measure is shown to be an accurate way for providing the most suitable range for the bulk AdS curvature, in particular from the informational content of physical solutions. Besides, the brane-world configurational entropy is employed to demonstrate a high organisational degree in the structure of the configuration of the system, for large values of a parameter of the sine-Gordon model but the one related to the AdS curvature. The Gleiser and Stamatopoulos procedure is finally applied in order to achieve a precise correlation between the energy of the system and the brane-world configurational entropy. (orig.)

  14. Configurational entropy in brane-world models

    Energy Technology Data Exchange (ETDEWEB)

    Correa, R. A. C., E-mail: fis04132@gmail.com [CCNH, Universidade Federal do ABC, 09210-580, Santo André, SP (Brazil); Rocha, Roldão da, E-mail: roldao.rocha@ufabc.edu.br [CMCC, Universidade Federal do ABC, 09210-580, Santo André, SP (Brazil); International School for Advanced Studies (SISSA), Via Bonomea 265, 34136, Trieste (Italy)

    2015-11-02

    In this work we investigate the entropic information on thick brane-world scenarios and its consequences. The brane-world entropic information is studied for the sine-Gordon model and hence the brane-world entropic information measure is shown to be an accurate way for providing the most suitable range for the bulk AdS curvature, in particular from the informational content of physical solutions. Besides, the brane-world configurational entropy is employed to demonstrate a high organisational degree in the structure of the configuration of the system, for large values of a parameter of the sine-Gordon model but the one related to the AdS curvature. The Gleiser and Stamatopoulos procedure is finally applied in order to achieve a precise correlation between the energy of the system and the brane-world configurational entropy.

  15. Configurational entropy in brane-world models

    International Nuclear Information System (INIS)

    Correa, R. A. C.; Rocha, Roldão da

    2015-01-01

    In this work we investigate the entropic information on thick brane-world scenarios and its consequences. The brane-world entropic information is studied for the sine-Gordon model and hence the brane-world entropic information measure is shown to be an accurate way for providing the most suitable range for the bulk AdS curvature, in particular from the informational content of physical solutions. Besides, the brane-world configurational entropy is employed to demonstrate a high organisational degree in the structure of the configuration of the system, for large values of a parameter of the sine-Gordon model but the one related to the AdS curvature. The Gleiser and Stamatopoulos procedure is finally applied in order to achieve a precise correlation between the energy of the system and the brane-world configurational entropy

  16. Modelling Configuration Knowledge in Heterogeneous Product Families

    DEFF Research Database (Denmark)

    Queva, Matthieu Stéphane Benoit; Männistö, Tomi; Ricci, Laurent

    2011-01-01

    Product configuration systems play an important role in the development of Mass Customisation. The configuration of complex product families may nowadays involve multiple design disciplines, e.g. hardware, software and services. In this paper, we present a conceptual approach for modelling...... the variability in such heterogeneous product families. Our approach is based on a framework that aims to cater for the different stakeholders involved in the modelling and management of the product family. The modelling approach is centred around the concepts of views, types and constraints and is illustrated...... by a motivation example. Furthermore, as a proof of concept, a prototype has been implemented for configuring a non-trivial heterogeneous product family....

  17. Dependability Analysis Methods For Configurable Software

    International Nuclear Information System (INIS)

    Dahll, Gustav; Pulkkinen, Urho

    1996-01-01

    Configurable software systems are systems which are built up by standard software components in the same way as a hardware system is built up by standard hardware components. Such systems are often used in the control of NPPs, also in safety related applications. A reliability analysis of such systems is therefore necessary. This report discusses what configurable software is, and what is particular with respect to reliability assessment of such software. Two very commonly used techniques in traditional reliability analysis, viz. failure mode, effect and criticality analysis (FMECA) and fault tree analysis are investigated. A real example is used to illustrate the discussed methods. Various aspects relevant to the assessment of the software reliability in such systems are discussed. Finally some models for quantitative software reliability assessment applicable on configurable software systems are described. (author)

  18. Modeling the planar configuration of extraordinary magnetoresistance

    International Nuclear Information System (INIS)

    El-Ahmar, S; Pozniak, A A

    2015-01-01

    Recently the planar version of the extraordinary magnetoresistance (EMR) magnetic field sensor has been constructed and verified in practice. Planar configuration of the EMR device gives many technological advantages, it is simpler than the classic and allows one to build the sensor using electric materials of the new type (such as graphene or topological insulators) much easier. In this work the planar configuration of the EMR sensor is investigated by performing computational simulations using the finite element method (FEM). The computational comparison of the planar and classic configurations of EMR is presented using three-dimensional models. Various variants of the geometry of EMR sensor components are pondered and compared in the planar and classic version. Size of the metal overlap is considered for sensor optimization as well as various semiconductor-metal contact resistance dependences of the EMR signal. Based on computational simulations, a method for optimal placement of electric terminals in a planar EMR device is proposed. (paper)

  19. Model-Driven Configuration of SELinux Policies

    Science.gov (United States)

    Agreiter, Berthold; Breu, Ruth

    The need for access control in computer systems is inherent. However, the complexity to configure such systems is constantly increasing which affects the overall security of a system negatively. We think that it is important to define security requirements on a non-technical level while taking the application domain into respect in order to have a clear and separated view on security configuration (i.e. unblurred by technical details). On the other hand, security functionality has to be tightly integrated with the system and its development process in order to provide comprehensive means of enforcement. In this paper, we propose a systematic approach based on model-driven security configuration to leverage existing operating system security mechanisms (SELinux) for realising access control. We use UML models and develop a UML profile to satisfy these needs. Our goal is to exploit a comprehensive protection mechanism while rendering its security policy manageable by a domain specialist.

  20. Applying Product Configuration Systems in Engineering Companies

    DEFF Research Database (Denmark)

    Ladeby, Klaes Rohde

    This Ph.D. thesis looks into the application of configuration systems in engineering companies, and how configuration systems can be used to support business processes in engineering companies. Often the motivation stated by researchers and practitioners is, that a configuration project...... and sustain competitive advantage” (Teece, Pisano, & Shuen, 1997, pp.509) This question has puzzled academics and preoccupied managers for the last century. Yet, it seems there is still no consensus regarding the meaning of strategy, and how strategy works. Type in the word “strategy” on Amazon.co.uk and 76......,133 books apply. Type it in on Google scholar and 8,580,000 homepages apply3. Obviously, strategy is an important subject. However, the subject also seems to be difficult to perceive. Although this thesis is not about strategy, or strategizing, I would like to pursue the definition of strategy one step...