WorldWideScience

Sample records for single-excitation configuration interaction

  1. 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 ...

  2. Relative excitation functions for singly-excited and core-excited levels of S V--S IX populated by the beam-foil interaction

    International Nuclear Information System (INIS)

    Moenke, D.; Bengtsson, P.; Engstroem, L.; Hutton, R.; Jupen, C.; Kirm, M.; Westerlind, M.

    1994-01-01

    We have investigated the relative excitation functions for low-lying singly excited and low-lying core-excited levels in S V (S 4+ ) to S IX (S 8+ ) after beam-foil excitation using ions in the energy range 2--10 MeV. The spectral line intensities have been normalized to the same number of particles at each ion energy and corrections for the level lifetimes have been made. The overall accuracy of the measured relative excitation function at each energy and charge state is estimated to be better than 2%. A comparison of the relative excitation functions for singly excited and core-excited lines shows a difference in S VII, but not in S VI

  3. 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....

  4. 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...

  5. 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...

  6. 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...

  7. 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...

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. Deexcitation of single excited nuclei in the QMD model

    International Nuclear Information System (INIS)

    Mueller, W.; Begemann-Blaich, M.; Aichelin, J.

    1992-10-01

    We investigate the emission pattern of a single excited nucleus in the QMD model and compare the results with several statistical and phenomenological models. We find that the number of intermediate mass fragments as a function of the excitation energy is in very good agreement with the results of statistical models in which the emission pattern is governed by phase space only. This allows two conclusions: (a) The microscopic dynamical description of the disintegration of static excited nuclei in the QMD yields directly the emission pattern expected from phase space decay. This is the case despite of the fact that nuclear level densities are not given directly but are modeled semiclassically by the nucleon-nucleon interaction. Thus there is no need to supplement the QMD calculations by an additional evaporation model. (b) Differences between the QMD results and the data are not due to insufficiencies in the description of the disintegration of excited systems. Thus other possible reasons, like a substantial change of the free cross section in the nuclear environment have to be investigated. (orig.)

  14. 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

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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

  3. 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.

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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.)

  9. 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.

  10. Energy levels of the single excited states in NaI and Na-like ions

    International Nuclear Information System (INIS)

    El-Sherbini, T.M.; Wahby, A.S.

    1987-08-01

    Energy levels of the single excited 1s 2 2s 2 2p 6 ns( 2 S), 1s 2 2s 2 2p 6 mp( 2 P), 1s 2 2s 2 2p 6 md( 2 D) and 1s 2 2s 2 2p 6 nf( 2 F); n=4-7, m=3-6 states for NaI and Na-like ions are calculated using the one configuration Hartree-Fock method. Good agreement is obtained between our results for the higher members of the NaI sequence and previous data from photo-absorption and beam foil experiments. (author). 11 refs, 3 figs, 9 tabs

  11. 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).

  12. 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)

  13. 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

  14. 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].

  15. 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

  16. 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.

  17. 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.

  18. 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)

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

    Science.gov (United States)

    Nagata, Takeshi; Iwata, Suehiro

    2004-02-22

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

  20. Beyond the random-phase approximation for the electron correlation energy: the importance of single excitations.

    Science.gov (United States)

    Ren, Xinguo; Tkatchenko, Alexandre; Rinke, Patrick; Scheffler, Matthias

    2011-04-15

    The random-phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange (EX) energy, represents the state-of-the-art exchange-correlation functional within density-functional theory. However, the standard RPA practice--evaluating both the EX and the RPA correlation energies using Kohn-Sham (KS) orbitals from local or semilocal exchange-correlation functionals--leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior can be corrected by adding a "single excitation" contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent EX total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using KS orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of noncovalent intermolecular interactions.

  1. 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

  2. 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.

  3. 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

  4. 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

  5. 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

  6. 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...

  7. 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.

  8. 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...

  9. 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...

  10. 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

  11. 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.

  12. 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

  13. 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

  14. 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)

  15. 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

  16. 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}.

  17. 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.

  18. 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

  19. 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.

  20. 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

  1. 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.

  2. 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.

  3. 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

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  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. 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

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. 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)

  5. Simultaneous live cell imaging using dual FRET sensors with a single excitation light.

    Directory of Open Access Journals (Sweden)

    Yusuke Niino

    Full Text Available Fluorescence resonance energy transfer (FRET between fluorescent proteins is a powerful tool for visualization of signal transduction in living cells, and recently, some strategies for imaging of dual FRET pairs in a single cell have been reported. However, these necessitate alteration of excitation light between two different wavelengths to avoid the spectral overlap, resulting in sequential detection with a lag time. Thus, to follow fast signal dynamics or signal changes in highly motile cells, a single-excitation dual-FRET method should be required. Here we reported this by using four-color imaging with a single excitation light and subsequent linear unmixing to distinguish fluorescent proteins. We constructed new FRET sensors with Sapphire/RFP to combine with CFP/YFP, and accomplished simultaneous imaging of cAMP and cGMP in single cells. We confirmed that signal amplitude of our dual FRET measurement is comparable to of conventional single FRET measurement. Finally, we demonstrated to monitor both intracellular Ca(2+ and cAMP in highly motile cardiac myocytes. To cancel out artifacts caused by the movement of the cell, this method expands the applicability of the combined use of dual FRET sensors for cell samples with high motility.

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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.

  11. 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

  12. 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.

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. Single excitation-emission fluorescence spectrum (EEF) for determination of cetane improver in diesel fuel.

    Science.gov (United States)

    Insausti, Matías; Fernández Band, Beatriz S

    2015-04-05

    A highly sensitive spectrofluorimetric method has been developed for the determination of 2-ethylhexyl nitrate in diesel fuel. Usually, this compound is used as an additive in order to improve cetane number. The analytical method consists in building the chemometric model as a first step. Then, it is possible to quantify the analyte with only recording a single excitation-emission fluorescence spectrum (EEF), whose data are introduced in the chemometric model above mentioned. Another important characteristic of this method is that the fuel sample was used without any pre-treatment for EEF. This work provides an interest improvement to fluorescence techniques using the rapid and easily applicable EEF approach to analyze such complex matrices. Exploding EEF was the key to a successful determination, obtaining a detection limit of 0.00434% (v/v) and a limit of quantification of 0.01446% (v/v). Copyright © 2015 Elsevier B.V. All rights reserved.

  1. 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.

  2. 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.

  3. 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.

  4. 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}.

  5. 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

  6. 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.

  7. 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.

  8. 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).

  9. 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

  10. 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.

  11. 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.

  12. 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...

  13. 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

  14. 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...

  15. 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

  16. 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).

  17. 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

  18. Electron-helium S-wave model benchmark calculations. I. Single ionization and single excitation

    Science.gov (United States)

    Bartlett, Philip L.; Stelbovics, Andris T.

    2010-02-01

    A full four-body implementation of the propagating exterior complex scaling (PECS) method [J. Phys. B 37, L69 (2004)] is developed and applied to the electron-impact of helium in an S-wave model. Time-independent solutions to the Schrödinger equation are found numerically in coordinate space over a wide range of energies and used to evaluate total and differential cross sections for a complete set of three- and four-body processes with benchmark precision. With this model we demonstrate the suitability of the PECS method for the complete solution of the full electron-helium system. Here we detail the theoretical and computational development of the four-body PECS method and present results for three-body channels: single excitation and single ionization. Four-body cross sections are presented in the sequel to this article [Phys. Rev. A 81, 022716 (2010)]. The calculations reveal structure in the total and energy-differential single-ionization cross sections for excited-state targets that is due to interference from autoionization channels and is evident over a wide range of incident electron energies.

  19. 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.

  20. 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)

  1. 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

  2. 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

  3. 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

  4. 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.)

  5. 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,…

  6. 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)

  7. 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)

  8. 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

  9. 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.)

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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%.

  19. Membrane potential and microsecond to millisecond delayed light emission after a single excitation flash in isolated chloroplasts

    International Nuclear Information System (INIS)

    Jursinic, P.; Govindjee; Wraight, C.A.

    1978-01-01

    The effect of light-induced and salt-jump induced membrane potential on microsecond and millisecond delayed light emission from chloroplasts, following a single 10 ns flash, have been studied. Microsecond delayed light emission is shown to be independent of the membrane potential contrary to proposals that the activation energy for delayed light emission can be modulated by transmembrane electric fields. This result is discussed in terms of the possible origin of this short-lived emission. Millisecond delayed light after a single excitation flash is enhanced by membrane potential only if a proton gradient is present. By measuring changes in ms delayed light caused by simultaneous injection of KCl and Na-benzoate (which creates a proton gradient) in the presence of valinomycin, the light-induced potential generated across the thylakoid membrane by a single excitation flash was calibrated and found to be 128 +- 10 mV in agreement with the recent measurements of Zickler and Witt, (FEBS Lett. 66, 142-148 (1976)), based on voltage-dependent ionophores. It is concluded that the secondary charges that give rise to ms delayed light, after a single flash, do not fully span the membrane. (author)

  20. 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.

  1. 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.

  2. 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.

  3. MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

    Science.gov (United States)

    Bauschlicher, C. W., Jr.; Yarkony, D. R.

    1980-01-01

    A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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

  11. 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

  12. 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.

  13. 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.)

  14. 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...

  15. 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.

  16. 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.

  17. 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.

  18. 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)

  19. 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.

  20. 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

  1. 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.

  2. 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....

  3. 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.)

  4. 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

  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. Radiation from autoionising levels correlated with single excited states of highly charged ions in dense cold plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Rosmej, F.B. [Technische Hochschule Darmstadt (Germany). Inst. fuer Kernphysik; Faenov, A.Ya.; Pikuz, T.A.; Skobelev, I.Yu. [Multicharged Ions Spectra Data Center of VNIIFTRI, Mendeleevo (Russian Federation); Flora, F.; Bollanti, S.; Lazzaro, P.D.; Letardi, T.; Vigli-Papadaki, K.; Notolla, N. [ENEA, Dipt. Innovazione, Settore Fisica Applicata, Frascati, Rome (Italy); Grilli, A. [INFN Frascati, Frascati, Rome (Italy); Palladino, L.; Reale, A. [Dipt. di Fisica e INFN g.s. INGS, Univ. de L. Aquila, L' Aquila (Italy); Scafati, A.; Reale, L. [Inst. Sup. Di Sanita, Roma e INFN sez Sanita, Rome (Italy); Auguste, T.; D' Olivera, P.; Hulin, S.; Monot, P. [Commissariat A L' Energie Atomique - Centre D' Etudes de Saclay, Gif-Sur-Yvette (France); Zigler, A.; Fraenkel, M. [Hebrew Univ., Jerusalem (Israel). Racah Inst. of Physics

    1999-07-01

    The interaction of heavy ion beams and laser light with matter is of central importance for the inertial fusion and X-ray laser research. Recently developed techniques in X-ray spectroscopy have provided extremely unusual emission spectra near the target even in traditional experiments. It will be shown that reasonable interpretation and diagnostic can be achieved only incorporating new concepts in the dielectronic satellite line formation. Theoretical models are developed which provide good agreement with experimental results. Charge exchange processes are proposed for the formation of hollow atoms. (orig.)

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. 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)

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. 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...

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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...

  9. 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.

  10. 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

  11. 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 ...

  12. 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

  13. 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.

  14. 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...

  15. 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.

  16. 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)

  17. 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

  18. 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.

  19. 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)

  20. 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...

  1. 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

  2. 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).

  3. 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...

  4. 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)

  5. 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.)

  6. 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.

  7. 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.

  8. 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.

  9. 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...

  10. 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.

  11. 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....

  12. 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...

  13. 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

  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. 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)

  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. 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.

  18. 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.

  19. 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...

  20. 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

  1. 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

  2. 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.

  3. 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...

  4. 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…

  5. 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.

  6. 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...

  7. 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.

  8. 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

  9. 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...

  10. 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

  11. 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.)

  12. 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

  13. 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

  14. Ergodicity, configurational entropy and free energy in pigment solutions and plant photosystems: influence of excited state lifetime.

    Science.gov (United States)

    Jennings, Robert C; Zucchelli, Giuseppe

    2014-01-01

    We examine ergodicity and configurational entropy for a dilute pigment solution and for a suspension of plant photosystem particles in which both ground and excited state pigments are present. It is concluded that the pigment solution, due to the extreme brevity of the excited state lifetime, is non-ergodic and the configurational entropy approaches zero. Conversely, due to the rapid energy transfer among pigments, each photosystem is ergodic and the configurational entropy is positive. This decreases the free energy of the single photosystem pigment array by a small amount. On the other hand, the suspension of photosystems is non-ergodic and the configurational entropy approaches zero. The overall configurational entropy which, in principle, includes contributions from both the single excited photosystems and the suspension which contains excited photosystems, also approaches zero. Thus the configurational entropy upon photon absorption by either a pigment solution or a suspension of photosystem particles is approximately zero. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Electron-impact collision strengths for excitation of He-like ions from the levels with n = 1 and 2 to all singly excited levels with higher n less than or equal to 5

    International Nuclear Information System (INIS)

    Sampson, D.H.; Goett, S.J.; Clark, R.E.H.

    1983-01-01

    Intermediate-coupling collision strengths were calculated for all transitions of the kind 1s2p/sup 2S + 1/P/sub J/ - 1sn'l'/sup 2S' + 1/L'/sub J'/ with n' = 3,4 and 5 and l' greater than or equal to 1 (p, d, f, g) for 20 He-like ions with nuclear charge number Z in the range 4 less than or equal to Z less than or equal to 74. The method used is a Coulomb-Born-Exchange method especially well suited for calculating results from any members of an isoelectronic sequence simultaneously. The calculations were made for nine impact-electron energies in threshold units epsilon = 1.0, 1.2, 1.5, 1.9, 2.5, 4.0, 6.0, 10.0, and 15.0. The results are given in the form of fits to a simple function of epsilon that is readily integrated over a Maxwellian to obtain collision rates. The parameters required in obtaining collision strengths for the simpler transitions from the 1s2p levels to the 1sn's levels the 3 less than or equal to n' less than or equal to 5 and for the transitions from the ground level and the 1s2s levels to all singly excited levels with higher n values less than or equal to 5 are given, as well. Results for transitions between energy terms and their jj coupling analogs are also included. In addition, calculated values for the transition energies and the electric-dipole radiative line strengths are given for all transitions. 21 references, 11 tables

  16. 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

  17. 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.

  18. 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....

  19. 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.

  20. 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.

  1. 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....

  2. 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 ...

  3. 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.

  4. 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

  5. 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

  6. 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.

  7. 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

  8. 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)

  9. 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

  10. 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.

  11. 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)

  12. 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)

  13. 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.

  14. 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...

  15. 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.

  16. 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...

  17. 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

  18. 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...

  19. 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

  20. 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

  1. 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...

  2. 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...

  3. 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....

  4. 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...

  5. 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)

  6. 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.

  7. 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

  8. 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.

  9. 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,

  10. 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

  11. 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.

  12. 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

  13. 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.

  14. 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...

  15. 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...

  16. 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

  17. 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...

  18. 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

  19. 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.

  20. 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...

  1. 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.

  2. '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.

  3. "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.

  4. 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

  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. Measurement of e-γ interactions at LEP

    International Nuclear Information System (INIS)

    Palomares, C.

    2001-01-01

    This report shows the studies of different eγ interaction processes at LEP. The cross-section of the quasi-real Compton scattering has been measured at centre-of-mass energies between 20 GeV and 185 GeV, using the L3 detector at LEP. The production of single neutral intermediate vector bosons in Compton scattering is analyzed by the DELPHI and OPAL experiments. The production of single excited electrons in a eγ interaction has bee consider as well. (author)

  14. 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).

  15. 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.

  16. 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...

  17. 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.

  18. 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)

  19. 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

  20. 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

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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 ...

  11. A partitioned correlation function interaction approach for describing electron correlation in atoms

    International Nuclear Information System (INIS)

    Verdebout, S; Godefroid, M; Rynkun, P; Jönsson, P; Gaigalas, G; Fischer, C Froese

    2013-01-01

    The traditional multiconfiguration Hartree–Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core–valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the

  12. A partitioned correlation function interaction approach for describing electron correlation in atoms

    Science.gov (United States)

    Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

    2013-04-01

    The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR

  13. 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...

  14. 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....

  15. 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

  16. 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

  17. 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...

  18. 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).

  19. 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

  20. 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

  1. 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....

  2. 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…

  3. 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...

  4. 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...

  5. 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

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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).

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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...

  18. 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.

  19. 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.

  20. 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

  1. 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 ...

  2. 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...

  3. 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

  4. 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)

  5. 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.

  6. 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

  7. 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.

  8. 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)

  9. 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.)

  10. 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

  11. 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

  12. 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

  13. 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...

  14. 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

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. 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

  2. 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

  3. 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...

  4. 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)

  5. 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

  6. 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)

  7. 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.

  8. 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.

  9. 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)

  10. 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.

  11. 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...

  12. 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.

  13. 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...

  14. 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...

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. 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)

  2. 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...

  3. 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.

  4. 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

  5. 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...

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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)

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. 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/ .

  19. 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.

  20. 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.)

  1. 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.

  2. 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

  3. 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....

  4. 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)

  5. 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)

  6. 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.

  7. 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...

  8. Siroco, a configurable robot control system

    International Nuclear Information System (INIS)

    Tejedor, B.G.; Maraggi, G.J.B.

    1988-01-01

    The SIROCO (Configurable Robot Control System) is an electronic system designed to work in applications where mechanized remote control equipment and robots are necessary especially in Nuclear Power Plants. The structure of the system (hardware and software) determines the following user characteristics: a) Reduction in the time spent in NDT and in radiation doses absorbed, due to remote control operation; b) possibility for full automation in NDT, c) the system can simultaneously control up to six axes and can generate movements in remote areas; and d) possibility for equipment unification, due to SIROCO being a configurable system. (author)

  9. Mastering System Center 2012 Configuration Manager

    CERN Document Server

    Rachui, Steve; Martinez, Santos; Daalmans, Peter

    2012-01-01

    Expert coverage of Microsoft's highly anticipated network software deployment tool The latest version of System Center Configuration Manager (SCCM) is a dramatic update of its predecessor Configuration Manager 2007, and this book offers intermediate-to-advanced coverage of how the new SCCM boasts a simplified hierarchy, role-based security, a new console, flexible application deployment, and mobile management. You'll explore planning and installation, migrating from SCCM 2007, deploying software and operating systems, security, monitoring and troubleshooting, and automating and customizing SCC

  10. TWRS configuration management requirement source document

    International Nuclear Information System (INIS)

    Vann, J.M.

    1997-01-01

    The TWRS Configuration Management (CM) Requirement Source document prescribes CM as a basic product life-cycle function by which work and activities are conducted or accomplished. This document serves as the requirements basis for the TWRS CM program. The objective of the TWRS CM program is to establish consistency among requirements, physical/functional configuration, information, and documentation for TWRS and TWRS products, and to maintain this consistency throughout the life-cycle of TWRS and the product, particularly as changes are being made

  11. Design review of the INTOR mechanical configuration

    International Nuclear Information System (INIS)

    Brown, T.G.

    1981-01-01

    The INTOR conceptual design has been carried out by design teams working in the home countries with periodic workshop sessions in Vienna to review the ongoing work and to make decisions on the evolving design. The decisions taken at each workshop session were then incorporated into each national design activity, so that the four national design contributions would progressively converge toward a single design with increasingly greater detail. This paper defines the final INTOR configuration that has evolved during the conceptual design phase, defining the major system design alternatives that were considered and the rationale for selecting the final system configuration

  12. Automated firewall analytics design, configuration and optimization

    CERN Document Server

    Al-Shaer, Ehab

    2014-01-01

    This book provides a comprehensive and in-depth study of automated firewall policy analysis for designing, configuring and managing distributed firewalls in large-scale enterpriser networks. It presents methodologies, techniques and tools for researchers as well as professionals to understand the challenges and improve the state-of-the-art of managing firewalls systematically in both research and application domains. Chapters explore set-theory, managing firewall configuration globally and consistently, access control list with encryption, and authentication such as IPSec policies. The author

  13. Design configuration of GCFR core assemblies

    International Nuclear Information System (INIS)

    LaBar, M.P.; Lee, G.E.; Meyer, R.J.

    1980-05-01

    The current design configurations of the core assemblies for the gas-cooled fast reactor (GCFR) demonstration plant reactor core conceptual design are described. Primary emphasis is placed upon the design innovations that have been incorporated in the design of the core assemblies since the establishment of the initial design of an upflow GCFR core. A major feature of the design configurations is that they are prototypical of core assemblies for use in commercial plants; a larger number of the same assemblies would be used in a commercial plant

  14. Runtime accelerator configuration tools at Jefferson Laboratory

    International Nuclear Information System (INIS)

    Tiefenback, M.G.; Doolittle, L.; Benesch, J.F.

    1997-01-01

    RF and magnet system configuration and monitoring tools are being implemented at Jefferson Lab to improve system reliability and reduce operating costs. They are prototype components of the Momentum Management System being developed. The RF is of special interest because it affects the momentum and momentum spread of the beam, and because of the immediate financial benefit of managing the klystron DC supply power. The authors describe present and planned monitoring of accelerating system parameters, use of these data, RF system performance calculations, and procedures for magnet configuration for handling beam of any of five beam energies to any of three targets

  15. Configuration Management Issues at Research Reactors

    International Nuclear Information System (INIS)

    Morris, Charles R.

    2013-01-01

    Configuration Management (from IAEA TECDOC 1651): • The Main Functions of the configuration management process are to: • maintain design requirements of structures, systems and components; • track current as-built drawings, documents, and design basis library; • confirm design change packages demonstrate compliance to design basis in calculations, procurement, safety reviews, update of affected documents, and SSC data; • confirm work orders demonstrate compliance to mandated preventive maintenance; • surveillance, parts replacement and design change installation requirements; • demonstrate procurement of spare parts qualified to meet design basis for proper make, model and quality-level for the SSC location and form, fit and function

  16. System configuration on Web with mashup.

    OpenAIRE

    清水, 宏泰; SHIMIZU, Hiroyasu

    2014-01-01

    Mashup become trend for create Web service due to popularizing cloud service. Mashup is method for create Web service from several Web services and API. Mashup has a few problems. One of the problem is deference of data format and label. Semantic Web can solve it. This paper propose method of building a system on Web with mashup using semantic Web. Mashup system configuration can express as URL. So, editing URL for mashup is editing system configuration. And any device can use this system on ...

  17. Position paper - primary ventilation system configuration

    International Nuclear Information System (INIS)

    Dalpiaz, E.L.

    1994-06-01

    The purpose of this paper is to develop and document a position on the configuration of the primary ventilation system. This configuration will be used on the waste storage tanks currently being designed for the Multi-Function Waste Tank Facility. The primary ventilation system provides a single treatment train and exhaust fan for each waste storage tank. The ventilation systems from each of two tanks are grouped with an additional treatment train and exhaust fan that function as backup to either of the two systems

  18. Calculation of Configurational Entropy in Complex Landscapes

    Directory of Open Access Journals (Sweden)

    Samuel A Cushman

    2018-04-01

    Full Text Available Entropy and the second law of thermodynamics are fundamental concepts that underlie all natural processes and patterns. Recent research has shown how the entropy of a landscape mosaic can be calculated using the Boltzmann equation, with the entropy of a lattice mosaic equal to the logarithm of the number of ways a lattice with a given dimensionality and number of classes can be arranged to produce the same total amount of edge between cells of different classes. However, that work seemed to also suggest that the feasibility of applying this method to real landscapes was limited due to intractably large numbers of possible arrangements of raster cells in large landscapes. Here I extend that work by showing that: (1 the proportion of arrangements rather than the number with a given amount of edge length provides a means to calculate unbiased relative configurational entropy, obviating the need to compute all possible configurations of a landscape lattice; (2 the edge lengths of randomized landscape mosaics are normally distributed, following the central limit theorem; and (3 given this normal distribution it is possible to fit parametric probability density functions to estimate the expected proportion of randomized configurations that have any given edge length, enabling the calculation of configurational entropy on any landscape regardless of size or number of classes. I evaluate the boundary limits (4 for this normal approximation for small landscapes with a small proportion of a minority class and show it holds under all realistic landscape conditions. I further (5 demonstrate that this relationship holds for a sample of real landscapes that vary in size, patch richness, and evenness of area in each cover type, and (6 I show that the mean and standard deviation of the normally distributed edge lengths can be predicted nearly perfectly as a function of the size, patch richness and diversity of a landscape. Finally, (7 I show that the

  19. New superconducting coil configuration for energy storage

    International Nuclear Information System (INIS)

    Tokorabet, M.; Mailfert, A.; Colteu, A.

    1998-01-01

    Energy storage using superconducting coils involves the problem of electromagnetic field pollution outside the considered system. Different configurations are widely studied: the torus, the alone solenoid and multiple parallel solenoids enclosed in one container. A new configuration which minimizes the external pollution is studied in this paper. The theoretical system is composed of two spherical distributions of the current which are concentric. The analytical study uses solution of Laplace equations. Parametric study covers energy, flux density and geometrical data. The second study concerns the numerical approach of this design using coaxial solenoids. A comparison between this new system and the known systems is presented as a conclusion. (orig.)

  20. Redetermination and absolute configuration of atalaphylline

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2010-02-01

    Full Text Available The title acridone alkaloid [systematic name: 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enylacridin-9(10H-one], C23H25NO4, has previously been reported as crystallizing in the chiral orthorhombic space group P212121 [Chantrapromma et al. (2010. Acta Cryst. E66, o81–o82] but the absolute configuration could not be determined from data collected with Mo radiation. The absolute configuration has now been determined by refinement of the Flack parameter with data collected using Cu radiation. All features of the molecule and its crystal packing are similar to those previously described.

  1. Helical post stellarator. Part 1: Vacuum configuration

    International Nuclear Information System (INIS)

    Moroz, P.E.

    1997-08-01

    Results on a novel type of stellarator configuration, the Helical Post Stellarator (HPS), are presented. This configuration is different significantly from all previously known stellarators due to its unique geometrical characteristics and unique physical properties. Among those are: the magnetic field has only one toroidal period (M = 1), the plasma has an extremely low aspect ratio, A ∼ 1, and the variation of the magnetic field, B, along field lines features a helical ripple on the inside of the torus. Among the main advantages of a HPS for a fusion program are extremely compact, modular, and simple design compatible with significant rotational transform, large plasma volume, and improved particle transport characteristics

  2. Design issues for optimum solar cell configuration

    Science.gov (United States)

    Kumar, Atul; Thakur, Ajay D.

    2018-05-01

    A computer based simulation of solar cell structure is performed to study the optimization of pn junction configuration for photovoltaic action. The fundamental aspects of photovoltaic action viz, absorption, separation collection, and their dependence on material properties and deatails of device structures is discussed. Using SCAPS 1D we have simulated the ideal pn junction and shown the effect of band offset and carrier densities on solar cell performance. The optimum configuration can be achieved by optimizing transport of carriers in pn junction under effect of field dependent recombination (tunneling) and density dependent recombination (SRH, Auger) mechanisms.

  3. The Broader Spectrum of Magnetic Configurations for Fusion

    Energy Technology Data Exchange (ETDEWEB)

    Prager, S C [Princeton Plasma Physics Laboratory, Princeton, NJ (United States); Ryutov, D D [Lawrence Livermore National Laboratory, Livermore, CA (United States)

    2012-09-15

    Over the decades, a large array of magnetic configurations has been studied, producing a huge amount of fusion plasma science. As configurations are developed, information and techniques learned through one configuration influence the development of other configurations. In this way, configurations evolve unexpectedly in response to new information. Configurations that were at a pause can become unstuck by new discoveries, and configurations that appeared promising for fusion energy can become unattractive as new limits are uncovered. The plasma science of fusion energy is sufficiently complex that, as we approach ever closer to practical fusion power, the need for potential contributions of broad research of multiple magnetic configurations remains strong. (author)

  4. Wavefunction and energy of the 1s22sns configuration in a beryllium atom

    International Nuclear Information System (INIS)

    Huang Shizhong; Ma Kun; Yu Jiaming; Liu Fen

    2008-01-01

    A new set of trial functions for 1s 2 2sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s 2 2sns (n = 3–6) configurations in a beryllium atom. Non-relativistic energy, polarization correction and relativistic correction which include mass correction, one-and two-body Darwin corrections, spin-spin contact interaction and orbit-orbit interaction, are calculated respectively. The results are in good agreement with experimental data. (atomic and molecular physics)

  5. Asymmetrical Polyhedral Configuration of Giant Vesicles Induced by Orderly Array of Encapsulated Colloidal Particles.

    Science.gov (United States)

    Natsume, Yuno; Toyota, Taro

    2016-01-01

    Giant vesicles (GVs) encapsulating colloidal particles by a specific volume fraction show a characteristic configuration under a hypertonic condition. Several flat faces were formed in GV membrane with orderly array of inner particles. GV shape changed from the spherical to the asymmetrical polyhedral configuration. This shape deformation was derived by entropic interaction between inner particles and GV membrane. Because a part of inner particles became to form an ordered phase in the region neighboring the GV membrane, free volume for the other part of particles increased. Giant vesicles encapsulating colloidal particles were useful for the model of "crowding effect" which is the entropic interaction in the cell.

  6. Selecting Actuator Configuration for a Benson Boiler

    DEFF Research Database (Denmark)

    Kragelund, Martin Nygaard; Leth, John-Josef; Wisniewski, Rafal

    2009-01-01

    with particular focus on a boiler in a power plant operated by DONG Energy - a Danish energy supplier. The problem has been reformulated using mathematic notions from economics. The selection of actuator configuration has been limited to the fuel system which in the considered plant consists of three different...

  7. Length scale for configurational entropy in microemulsions

    NARCIS (Netherlands)

    Reiss, H.; Kegel, W.K.; Groenewold, J.

    1996-01-01

    In this paper we study the length scale that must be used in evaluating the mixing entropy in a microemulsion. The central idea involves the choice of a length scale in configuration space that is consistent with the physical definition of entropy in phase space. We show that this scale may be

  8. Quality in Supply in Project Configured Networks

    DEFF Research Database (Denmark)

    Koch, Christian; Larsen, Casper Schultz

    2006-01-01

    The paper argues that in the AEC-industry the material and knowledge supply chains are increasingly intertwined and moreover characterised 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...

  9. Spent Nuclear Fuel Project Configuration Management Plan

    International Nuclear Information System (INIS)

    Reilly, M.A.

    1995-01-01

    This document is a rewrite of the draft ''C'' that was agreed to ''in principle'' by SNF Project level 2 managers on EDT 609835, dated March 1995 (not released). The implementation process philosphy was changed in keeping with the ongoing reengineering of the WHC Controlled Manuals to achieve configuration management within the SNF Project

  10. Offshore Vendors' Software Development Team Configuration

    DEFF Research Database (Denmark)

    Chakraborty, Suranjan; Sarker, Saonee; Rai, Sudhanshu

    2011-01-01

    were compared on their inherent process-related and resource-related flexibilities. The thick-at-client configuration emerged as the one that offers superior flexibility (in all dimensions).However, additional analysis also revealed contingencies apart from flexibility that may influence...

  11. Sandia software guidelines, Volume 4: Configuration management

    Energy Technology Data Exchange (ETDEWEB)

    1992-06-01

    This volume is one in a series of Sandia Software Guidelines for use in producing quality software within Sandia National Laboratories. This volume is based on the IEEE standard and guide for software configuration management. The basic concepts and detailed guidance on implementation of these concepts are discussed for several software project types. Example planning documents for both projects and organizations are included.

  12. Apple Configurator 2 (version 2.3)

    OpenAIRE

    Lara Lasner-Frater

    2018-01-01

    Apple Configurator 2 (AC2) is a free mass-deployment utility that allows you to update multiple iPads, iPhones, iPod Touch devices, and Apple TVs at the same time, including apps, website links, iBooks, and software updates.

  13. XVCL: XML-based Variant Configuration Language

    DEFF Research Database (Denmark)

    Jarzabek, Stan; Basset, Paul; Zhang, Hongyu

    2003-01-01

    XVCL (XML-based Variant Configuration Language) is a meta-programming technique and tool that provides effective reuse mechanisms. XVCL is an open source software developed at the National University of Singapore. Being a modern and versatile version of Bassett's frames, a technology that has...

  14. DICOM supported sofware configuration by XML files

    International Nuclear Information System (INIS)

    LucenaG, Bioing Fabian M; Valdez D, Andres E; Gomez, Maria E; Nasisi, Oscar H

    2007-01-01

    A method for the configuration of informatics systems that provide support to DICOM standards using XML files is proposed. The difference with other proposals is base on that this system does not code the information of a DICOM objects file, but codes the standard itself in an XML file. The development itself is the format for the XML files mentioned, in order that they can support what DICOM normalizes for multiple languages. In this way, the same configuration file (or files) can be use in different systems. Jointly the XML configuration file generated, we wrote also a set of CSS and XSL files. So the same file can be visualized in a standard browser, as a query system of DICOM standard, emerging use, that did not was a main objective but brings a great utility and versatility. We exposed also some uses examples of the configuration file mainly in relation with the load of DICOM information objects. Finally, at the conclusions we show the utility that the system has already provided when the edition of DICOM standard changes from 2006 to 2007

  15. Status Configurations, Military Service and Higher Education

    Science.gov (United States)

    Wang, Lin; Elder, Glen H., Jr.; 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…

  16. Configurable multi-perspective business process models

    NARCIS (Netherlands)

    La Rosa, M.; Dumas, M.; Hofstede, ter A.H.M.; Mendling, J.

    2011-01-01

    A configurable process model provides a consolidated view of a family of business processes. It promotes the reuse of proven practices by providing analysts with a generic modeling artifact from which to derive individual process models. Unfortunately, the scope of existing notations for

  17. Holistic processing of face configurations and components.

    Science.gov (United States)

    Hayward, William G; Crookes, Kate; Chu, Ming Hon; Favelle, Simone K; Rhodes, Gillian

    2016-10-01

    Although many researchers agree that faces are processed holistically, we know relatively little about what information holistic processing captures from a face. Most studies that assess the nature of holistic processing do so with changes to the face affecting many different aspects of face information (e.g., different identities). Does holistic processing affect every aspect of a face? We used the composite task, a common means of examining the strength of holistic processing, with participants making same-different judgments about configuration changes or component changes to 1 portion of a face. Configuration changes involved changes in spatial position of the eyes, whereas component changes involved lightening or darkening the eyebrows. Composites were either aligned or misaligned, and were presented either upright or inverted. Both configuration judgments and component judgments showed evidence of holistic processing, and in both cases it was strongest for upright face composites. These results suggest that holistic processing captures a broad range of information about the face, including both configuration-based and component-based information. (PsycINFO Database Record (c) 2016 APA, all rights reserved).

  18. Configuration mixing of mean-field states

    International Nuclear Information System (INIS)

    Bender, M; Heenen, P-H

    2005-01-01

    Starting from self-consistent mean-field models, we discuss how to include correlations from fluctuations in collective degrees of freedom through symmetry restoration and configuration mixing, which give access to ground-state correlations and collective excitations. As an example for the method, we discuss the spectroscopy of neutron-deficient Pb isotopes

  19. Self Configurable Intelligent Distributed Antenna System

    DEFF Research Database (Denmark)

    Kumar, Ambuj; Mihovska, Albena Dimitrova; Prasad, Ramjee

    2016-01-01

    with their respective base stations, spectrum pooling and management at antenna end is not efficient. The situation worsens in Heterogeneous and Dense-net conditions in an Area of Interest (AoI). In this paper, we propose a DAS based intelligent architecture referred to as Self Configurable Intelligent Distributed...

  20. Static Equilibrium Configurations of Charged Metallic Bodies ...

    African Journals Online (AJOL)

    In this paper we developed a simple numerical scheme to determine the static equilibrium configuration of charged metallic bodies by minimizing the potential energy function. The method developed has some advantages; it combines the general theory and the physical meanings nested in the mathematical model and this ...

  1. Studies of a flexible heliac configuration

    International Nuclear Information System (INIS)

    Hender, T.C.; Cantrell, J.L.; Harris, J.H.

    1987-07-01

    This paper documents a detailed study of the Flexible Heliac configuration. The remarkable flexibility of this device - which allows variation of the rotational transform, shear, and magnetic well depth over a relatively wide range - is described. Engineering considerations of error fields, finite cross-section conductors, and plasma coil clearances are also discussed

  2. Sibling Gender Configuration and Family Processes

    NARCIS (Netherlands)

    van der Pol, Lotte D.; Mesman, Judi; Groeneveld, Marleen G.; Endendijk, Joyce J.; van Berkel, Sheila R.; Hallers-Haalboom, Elizabeth T.; Bakermans-Kranenburg, Marian J.

    2016-01-01

    The current study focuses on the effects of sibling gender configuration on family processes during early childhood. In a sample of 369 two-parent families with two children (youngest 12 months, oldest about 2 years older), both siblings’ noncompliant and oppositional behaviors and fathers’ and

  3. Private Cloud Configuration with MetaConfig

    DEFF Research Database (Denmark)

    Nielsen, Thomas; Iversen, Christian; Bonnet, Philippe

    2011-01-01

    With the advent of private clouds, the challenge of configuring a mix of physical and virtual machines is no longer reserved to a few system administrator gurus. How to assign virtual machines onto physical machines to leverage the available resources? How to maintain the virtual machine...

  4. Motion-insensitive rapid configuration relaxometry.

    Science.gov (United States)

    Nguyen, Damien; Bieri, Oliver

    2017-08-01

    Triple echo steady state (TESS) uses the lowest steady state configuration modes for rapid relaxometry. Due to its unbalanced gradient scheme, however, TESS is inherently motion-sensitive. The purpose of this work is to merge TESS with a balanced acquisition scheme for motion-insensitive rapid configuration relaxometry, termed MIRACLE. The lowest order steady state free precession (SSFP) configurations are retrieved by Fourier transformation of the frequency response of N frequency-shifted balanced SSFP (bSSFP) scans and subsequently processed for relaxometry, as proposed with TESS. Accuracy of MIRACLE is evaluated from simulations, phantom studies as well as in vivo brain and cartilage imaging at 3T. Simulations and phantom results revealed no conceptual flaw, and artifact-free configuration imaging was achieved in vivo. Overall, relaxometry results were accurate in phantoms and in good agreement for cartilage and for T2 in the brain, but apparent low T1 values were observed for brain white matter; reflecting asymmetries in the bSSFP profile. Rapid T1 and T2 mapping with MIRACLE offers analogous properties as TESS while successfully mitigating its motion-sensitivity. As a result of the Fourier transformation, relaxometry becomes sensitive to the voxel frequency distribution, which may contain useful physiologic information, such as structural brain integrity. © 2016 International Society for Magnetic Resonance in Medicine. Magn Reson Med 78:518-526, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

  5. Dynamics and configurations of galaxy triplets

    International Nuclear Information System (INIS)

    Anosova, J.P.; Orlov, V.V.; Chernin, A.D.; Ivanov, A.V.; Kiseleva, L.G.

    1990-01-01

    The purpose is to infer the probable dynamical states of galaxy triplets by the observed data on their configurations. Two methods are proposed for describing the distributions of the triplet configuration parameters characterizing a tendency to alignment and hierarchy: (1) obtaining a representative sample of configurations and determining its statistical parameters (moments and percentages); and (2) dividing the region of possible configurations of triple systems (Agekian and Anosova, 1967) into a set of segments and finding the probabilities for the configurations to find themselves in each of them. Both these methods allow representation of the data by numerical simulations as well as observations. The effect of projection was studied. It rather overestimates the alignment and hierarchy of the triple systems. Among the parameters of interest there are found some parameters that are least sensitive to projection effects. The samples consist of simulated galaxy triplets (with hidden mass) as well as of 46 probably physical triple galaxies (Karachentseva et al., 1979). The observed triples as well as numerical models show a tendency to alignment. The triple galaxies do not show any tendency to hierarchy (formation of the temporary binaries), but this tendency may be present for simulated triplets without significant dark matter. The significant hidden mass (of order ten times the total mass of a triplet) decreases the probability of forming a binary and so weakens the hierarchy. Small galaxy groups consisting of 3 to 7 members are probably the most prevalent types of galaxy aggregate (Gorbatsky, 1987). Galaxy triplets are the simplest groups, but dynamically nontrivial ones

  6. Experimental and theoretical study of the hyperfine structure in the lower configurations in 45Sc II

    International Nuclear Information System (INIS)

    Villemoes, P.; van Leeuwen, R.; Arnesen, A.; Heijkenskjoeld, F.; Kastberg, A.; Larsson, M.O.; Kotochigova, S.A.

    1992-01-01

    We have measured the hyperfine structure (hfs) of 12 levels in the configurations 3d4s, 3d 2 , and 3d4p in singly ionized scandium by collinear fast-ion-beam--laser spectroscopy. The hfs of the four levels in the configuration 3d4s has to our knowledge not been measured before. From these levels the ions were excited to levels in the 3d4p configuration by the frequency-doubled output of a ring dye laser with an intracavity mounted LiIO 3 crystal. Levels in the 3d 2 configuration were excited to levels in the 3d4p configuration with visible laser light. The resulting magnetic dipole (A) and electric quadrupole (B) hfs constants are analyzed in Sandars-Beck effective-operator formalism. The multiconfiguration Dirac-Fock method has been used to calculate the hfs constants for levels in the configurations 3d4s, 3d5s, 3d6s, 3d 2 , and 3d4p. Within the framework of the configuration-interaction method, an approach is presented for the calculation of the core polarization, which uses a virtual basis set localized inside the core. For all levels, this approach gives better results compared to previously published calculations

  7. Characterization of the equilibrium configuration for modulated beams in a plasma wakefield accelerator

    CERN Document Server

    Martorelli, Roberto

    2016-01-01

    We analyze the equilibrium configuration for a modulated beam with sharp boundaries exposed to the fields self-generated by the interaction with a plasma. Through a semi-analytical approach we show the presence of multiple equilibrium configurations and we determine the one more suitable for wakefield excitation. Once pointed out the absence of confinement for the front of the beam and the consequently divergence driven by the emittance, we study the evolution of the equilibrium configuration while propagating in the plasma, discarding all the others time-dependencies. We show the onset of a rigid backward drift of the equilibrium configuration and we provide an explanation in the increasing length of the first bunch.

  8. Software control and system configuration management: A systems-wide approach

    Science.gov (United States)

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

    1984-01-01

    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.

  9. Recent developments and applications of multi-configuration Hartree-Fock methods. NRCC proceedings No. 10

    Energy Technology Data Exchange (ETDEWEB)

    Dupuis, M. (ed.)

    1981-02-01

    Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)

  10. Recent developments and applications of multi-configuration Hartree-Fock methods. NRCC proceedings No. 10

    International Nuclear Information System (INIS)

    Dupuis, M.

    1981-02-01

    Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted

  11. Fuel control device for various gas turbine configurations

    Energy Technology Data Exchange (ETDEWEB)

    Stearns, C F; Tutherly, H W

    1980-09-29

    The hydromechanic fuel control device can be adapted for various engine configurations as for example turbofan-, turbopro-, and turboshaft engines by providing those elements which are common for all engine configurations in the main housing and a detachable block for each individual configuration with all control elements and flow channels necessary for the respective configuration.

  12. Developing a Frame of Reference for understanding configuration systems

    DEFF Research Database (Denmark)

    Ladeby, Klaes Rohde; Edwards, Kasper

    2008-01-01

    This paper uses the theory of technical systems to develop a frame of reference of product configuration systems. Following a definition of the configuration task, product model and product configuration system the theory of technical systems are presented. Configuration systems are then related...

  13. Interaction region

    International Nuclear Information System (INIS)

    Anon.

    1982-01-01

    The Interaction Region Group addressed the basic questions of how to collide the SLC beams, how to maximize and monitor the luminosity, and how to minimize the detector backgrounds at the interaction region. In practice, five subgroups evolved to study these questions. The final focus group provided three alternative designs to acheive the 1 to 2 micron beam spot size required by the SLC, as well as studying other problems including: eta, eta' matching from the collider arcs, the implementation of soft bends near the interaction region, beam emittance growth, and magnet tolerances in the final focus. The beam position monitor group proposed two devices, a strip line monitor, and a beamstrahlung monitor, to bring the beams into collision. The luminosity monitor group reviewed the possible QED processes that would be insensitive to weak interaction (Z 0 ) effects. The beam dumping group proposed locations for kicker and septum magnets in the final focus that would achieve a high dumping efficiency and would meet the desired beam tolerances at the Moller scattering target in the beam dump line. Working with the Polarization Group, the Moller experiment was designed into the beam dump beam line. A beam dump was proposed that would maintain radiation backgrounds (penetrating muons) at acceptible levels. The detector backgrounds group proposed soft-bend and masking configurations to shield the detector from synchrotron radiation from the hard/soft bends and from the final focus quadrupoles and evaluated the effectiveness of these designs for the three final focus optics designs. Backgrounds were also estimated from: large angle synchrotron radiation, local and distant beam-gas interactions, 2-photon interactions, and from neutrons and backscattered photons from the beamstrahlung dump

  14. Sustainable supply chain design: a configurational approach.

    Science.gov (United States)

    Masoumik, S Maryam; Abdul-Rashid, Salwa Hanim; Olugu, Ezutah Udoncy; Raja Ghazilla, Raja Ariffin

    2014-01-01

    Designing the right supply chain that meets the requirements of sustainable development is a significant challenge. Although there are a considerable number of studies on issues relating to sustainable supply chain design (SSCD) in terms of designing the practices, processes, and structures, they have rarely demonstrated how these components can be aligned to form an effective sustainable supply chain (SSC). Considering this gap in the literature, this study adopts the configurational approach to develop a conceptual framework that could configure the components of a SSC. In this respect, a process-oriented approach is utilized to classify and harmonize the design components. A natural-resource-based view (NRBV) is adopted to determine the central theme to align the design components around. The proposed framework presents three types of SSC, namely, efficient SSC, innovative SSC, and reputed SSC. The study culminates with recommendations concerning the direction for future research.

  15. Configuration management in nuclear power plants

    CERN Document Server

    2003-01-01

    Configuration management (CM) is the process of identifying and documenting the characteristics of a facility's structures, systems and components of a facility, and of ensuring that changes to these characteristics are properly developed, assessed, approved, issued, implemented, verified, recorded and incorporated into the facility documentation. The need for a CM system is a result of the long term operation of any nuclear power plant. The main challenges are caused particularly by ageing plant technology, plant modifications, the application of new safety and operational requirements, and in general by human factors arising from migration of plant personnel and possible human failures. The IAEA Incident Reporting System (IRS) shows that on average 25% of recorded events could be caused by configuration errors or deficiencies. CM processes correctly applied ensure that the construction, operation, maintenance and testing of a physical facility are in accordance with design requirements as expressed in the d...

  16. Maximum Profit Configurations of Commercial Engines

    Directory of Open Access Journals (Sweden)

    Yiran Chen

    2011-06-01

    Full Text Available An investigation of commercial engines with finite capacity low- and high-price economic subsystems and a generalized commodity transfer law [n ∝ Δ (P m] in commodity flow processes, in which effects of the price elasticities of supply and demand are introduced, is presented in this paper. Optimal cycle configurations of commercial engines for maximum profit are obtained by applying optimal control theory. In some special cases, the eventual state—market equilibrium—is solely determined by the initial conditions and the inherent characteristics of two subsystems; while the different ways of transfer affect the model in respects of the specific forms of the paths of prices and the instantaneous commodity flow, i.e., the optimal configuration.

  17. Fingerprinting Mobile Devices Using Personalized Configurations

    Directory of Open Access Journals (Sweden)

    Kurtz Andreas

    2016-01-01

    Full Text Available Recently, Apple removed access to various device hardware identifiers that were frequently misused by iOS third-party apps to track users. We are, therefore, now studying the extent to which users of smartphones can still be uniquely identified simply through their personalized device configurations. Using Apple’s iOS as an example, we show how a device fingerprint can be computed using 29 different configuration features. These features can be queried from arbitrary thirdparty apps via the official SDK. Experimental evaluations based on almost 13,000 fingerprints from approximately 8,000 different real-world devices show that (1 all fingerprints are unique and distinguishable; and (2 utilizing a supervised learning approach allows returning users or their devices to be recognized with a total accuracy of 97% over time

  18. Isabelle dipole and quadrupole coil configurations

    International Nuclear Information System (INIS)

    Dahl, P.F.; Hahn, H.

    1980-01-01

    The coil configurations of the ISABELLE dipole and quadrupole magnets have been reviewed and a number of improvements were suggested for incorporation into the final design. The coil designs are basically single layer multiple block approximations to cosine current distributions, wound from a high aspect ratio non-keystoned braided conductor. The blocks are separated by knife-edge wedges to maximize the quench propagation velocity. The current density variation is obtained by an appropriate distribution of the spacer turns and, to a lesser degree, by the wedge locations. The use of inert turns is necessary to minimize the peak field enhancement both in the ends and in the two dimensional section. Schemes for deriving turns distributions yielding harmonic coefficients satisfying the stringent ISABELLE tolerances on field uniformity, while allowing for simplicity in winding and taking into account quench propagation considerations, will be discussed, as well as our approach to the coil end configuration

  19. Symmetric configurations highlighted by collective quantum coherence

    Energy Technology Data Exchange (ETDEWEB)

    Obster, Dennis [Radboud University, Institute for Mathematics, Astrophysics and Particle Physics, Nijmegen (Netherlands); Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan); Sasakura, Naoki [Kyoto University, Yukawa Institute for Theoretical Physics, Kyoto (Japan)

    2017-11-15

    Recent developments in quantum gravity have shown the Lorentzian treatment to be a fruitful approach towards the emergence of macroscopic space-times. In this paper, we discuss another related aspect of the Lorentzian treatment: we argue that collective quantum coherence may provide a simple mechanism for highlighting symmetric configurations over generic non-symmetric ones. After presenting the general framework of the mechanism, we show the phenomenon in some concrete simple examples in the randomly connected tensor network, which is tightly related to a certain model of quantum gravity, i.e., the canonical tensor model. We find large peaks at configurations invariant under Lie-group symmetries as well as a preference for charge quantization, even in the Abelian case. In future study, this simple mechanism may provide a way to analyze the emergence of macroscopic space-times with global symmetries as well as various other symmetries existing in nature, which are usually postulated. (orig.)

  20. Sustainable Supply Chain Design: A Configurational Approach

    Science.gov (United States)

    Masoumik, S. Maryam; Raja Ghazilla, Raja Ariffin

    2014-01-01

    Designing the right supply chain that meets the requirements of sustainable development is a significant challenge. Although there are a considerable number of studies on issues relating to sustainable supply chain design (SSCD) in terms of designing the practices, processes, and structures, they have rarely demonstrated how these components can be aligned to form an effective sustainable supply chain (SSC). Considering this gap in the literature, this study adopts the configurational approach to develop a conceptual framework that could configure the components of a SSC. In this respect, a process-oriented approach is utilized to classify and harmonize the design components. A natural-resource-based view (NRBV) is adopted to determine the central theme to align the design components around. The proposed framework presents three types of SSC, namely, efficient SSC, innovative SSC, and reputed SSC. The study culminates with recommendations concerning the direction for future research. PMID:24523652

  1. Instanton Field Configurations and Black Holes

    CERN Document Server

    Konopleva, N P

    2005-01-01

    The role of vacuum relativization in QCD and nucleus theory is discussed. It is shown that relativistic vacuum must be described by vacuum Einstein equations. Black Holes have to make their appearance in QCD because of Schwarzschildean solution of these equations. Instanton configurations of any fields do not change vacuum Einstein equations and their solutions, because their energy-momentum tensors are zero. But they make it possible to determine a space-time topology, which cannot be defined by differential Einstein equations. Therefore, Black Holes number in space-time is possibly connected with instanton configurations of fields and other matter. Instantons do not fall into Black Holes and are the very matter which surrounds them.

  2. Automated software configuration in the MONSOON system

    Science.gov (United States)

    Daly, Philip N.; Buchholz, Nick C.; Moore, Peter C.

    2004-09-01

    MONSOON is the next generation OUV-IR controller project being developed at NOAO. The design is flexible, emphasizing code re-use, maintainability and scalability as key factors. The software needs to support widely divergent detector systems ranging from multi-chip mosaics (for LSST, QUOTA, ODI and NEWFIRM) down to large single or multi-detector laboratory development systems. In order for this flexibility to be effective and safe, the software must be able to configure itself to the requirements of the attached detector system at startup. The basic building block of all MONSOON systems is the PAN-DHE pair which make up a single data acquisition node. In this paper we discuss the software solutions used in the automatic PAN configuration system.

  3. The International Thermonuclear Experimental Reactor configuration evolution

    International Nuclear Information System (INIS)

    Lousteau, D.C.; Nelson, B.E.; Lee, V.D.; Thomson, S.L.; Miller, J.M.; Lindquist, W.B.

    1989-01-01

    The International Thermonuclear Experimental Reactor (ITER) conceptual design activities consist of two phases: a definition phase, completed in September 1988, and a design phase, now in progress. The definition phase was successful in identifying a consistent set of technical characteristics and the broad definition of the required reactor configuration and hardware. Scheduled for completion in November 1990, the design phase is producing a more detailed definition of the required components, a first cost estimate, and a description of site requirements. A major activity in the ITER design phase is the period of joint work conducted at the Max Planck Institute for Plasma Physics, Garching, Federal Republic of Germany, from June through October 1989. An official report of the findings and conclusions of this activity will be submitted to and published by the International Atomic Energy Agency (IAEA). This paper highlights the evolution of the reactor mechanical configuration since the conclusion of the definition phase. 8 figs., 2 tabs

  4. TCV divertor upgrade for alternative magnetic configurations

    Directory of Open Access Journals (Sweden)

    H. Reimerdes

    2017-08-01

    Full Text Available The Swiss Plasma Center (SPC is planning a divertor upgrade for the TCV tokamak. The upgrade aims at extending the research of conventional and alternative divertor configurations to operational scenarios and divertor regimes of greater relevance for a fusion reactor. The main elements of the upgrade are the installation of an in-vessel structure to form a divertor chamber of variable closure and enhanced diagnostic capabilities, an increase of the pumping capability of the divertor chamber and the addition of new divertor poloidal field coils. The project follows a staged approach and is carried out in parallel with an upgrade of the TCV heating system. First calculations using the EMC3-Eirene code indicate that realistic baffles together with the planned heating upgrade will allow for a significantly higher compression of neutral particles in the divertor, which is a prerequisite to test the power dissipation potential of various divertor configurations.

  5. Enhancing operability and reliability through configuration management

    International Nuclear Information System (INIS)

    Hancock, L.R.

    1993-01-01

    This paper describes the evolution of plant design control techniques from the early 1970's to today's operating environment that demands accurate, up-to-date design data. This evolution of design control is responsible for the increasingly troublesome scenario of design data being very difficult to locate and when found, its credibility is questioned. The design information could be suspect because there are discrepancies between two or more source documents or there is a difference between the design documents and the physical configuration of the plant. This paper discusses the impact these design control problems are having on plant operations and presents common sense solutions for improving configuration management techniques to ultimately enhance operability and reliability

  6. Formal Verification Method for Configuration of Integrated Modular Avionics System Using MARTE

    Directory of Open Access Journals (Sweden)

    Lisong Wang

    2018-01-01

    Full Text Available The configuration information of Integrated Modular Avionics (IMA system includes almost all details of whole system architecture, which is used to configure the hardware interfaces, operating system, and interactions among applications to make an IMA system work correctly and reliably. It is very important to ensure the correctness and integrity of the configuration in the IMA system design phase. In this paper, we focus on modelling and verification of configuration information of IMA/ARINC653 system based on MARTE (Modelling and Analysis for Real-time and Embedded Systems. Firstly, we define semantic mapping from key concepts of configuration (such as modules, partitions, memory, process, and communications to components of MARTE element and propose a method for model transformation between XML-formatted configuration information and MARTE models. Then we present a formal verification framework for ARINC653 system configuration based on theorem proof techniques, including construction of corresponding REAL theorems according to the semantics of those key components of configuration information and formal verification of theorems for the properties of IMA, such as time constraints, spatial isolation, and health monitoring. After that, a special issue of schedulability analysis of ARINC653 system is studied. We design a hierarchical scheduling strategy with consideration of characters of the ARINC653 system, and a scheduling analyzer MAST-2 is used to implement hierarchical schedule analysis. Lastly, we design a prototype tool, called Configuration Checker for ARINC653 (CC653, and two case studies show that the methods proposed in this paper are feasible and efficient.

  7. A Two-Bladed Teetering Hub configuration for the DTU 10 MW RWT: loads considerations

    DEFF Research Database (Denmark)

    Bergami, Leonardo; Aagaard Madsen, Helge; Rasmussen, Flemming

    2014-01-01

    study on an alternative downwind two-bladed rotor configuration. The study is based on a model representative of next generation multi-MW wind turbines: the DTU 10-MW Reference Wind Turbine (RWT). As a first design iteration, the aerodynamic characteristics of the original rotor are maintained......As the size of wind turbine rotors continuously grows, the need for innovative solutions that would yield to lighter rotor configurations becomes more urgent. Traditional wind turbine designs have favored the classic three-bladed upwind rotor configuration. This work presents instead a concept...... in load variations, and hence in fatigue damage, affects the turbine blades, shaft and tower, and originates from the aerodynamic unbalance on the rotor, as well as from aeroelastic interaction with the tower frequency. To mitigate the load amplification caused by the interaction between the tower...

  8. Configuration dependent deformation in 183Au

    International Nuclear Information System (INIS)

    Joshi, P.; Kumar, A.; Govil, I.M.; Mukherjee, G.; Singh, R.P.; Muralithar, S.; Bhowmik, R.K.

    1998-01-01

    The lifetime measurements in 183 Au nucleus were carried in order to probe the deformation properties of the band built on the i 3/2 and h 9/2 configurations. The nucleus of 183 Au was populated using a reaction 28 Si( 159 Tb,4n) 183 Au at a beam energy of 140 MeV. Lifetime measurements were carried out using Recoil Distance Measurements (RDM) method

  9. Ultrasonic imaging with a fixed instrument configuration

    Energy Technology Data Exchange (ETDEWEB)

    Witten, A.; Tuggle, J.; Waag, R.C.

    1988-07-04

    Diffraction tomography is a technique based on an inversion of the wave equation which has been proposed for high-resolution ultrasonic imaging. While this approach has been considered for diagnostic medical applications, it has, until recently, been limited by practical limitations on the speed of data acquisition associated with instrument motions. This letter presents the results of an experimental study directed towards demonstrating tomography utilizing a fixed instrument configuration.

  10. Magnetic Configuration Control of ITER Plasmas

    International Nuclear Information System (INIS)

    Albanese, R.; Artaserse, G.; Mattei, M.; Ambrosino, G.; Crisanti, F.; Tommasi, G. de; Fresa, R.; Portone, A.; Sartori, F.; Villone, F.

    2006-01-01

    The aim of this paper is to review the capability of the ITER Poloidal Field (PF) system of controlling the broad range of plasma configurations presently forecasted during ITER operation. The attention is focused on the axi-symmetric aspects of plasma magnetic configuration control since they pose the greatest challenges in terms of control power and they have the largest impact on machine capital cost. The paper is broadly divided in two main sections devoted, respectively, to open loop (feed-forward) and closed loop (feedback) control. In the first part of the study the PF system is assessed with respect to the initiation, ramp-up, sustained burn, ramp-down phases of the main plasma inductive scenario. The limiter-to-divertor configuration transition phase is considered in detail with the aim of assessing the PF capability to form an X-point at the lowest possible current and, therefore, to relax the thermal load on the limiter surfaces. Moreover, during the sustained burn it is important to control plasmas with a broad range of current density profiles. In the second part of the study the plasma vertical feedback control requirements are assessed in details, in particular for the high elongation configurations achievable during the early limiter-to-X point transition phase. Non-rigid plasma displacement models are used to assess the control system voltage and current requirements of different radial field control circuits obtained, for example, by connecting the outermost PF coils, some CS coils, coils sub-sections etc. At last, the main 3D effects of the vessel ports are modeled and their impact of vertical stabilization evaluated. (author)

  11. Optical configurations for the Virgo interferometer

    International Nuclear Information System (INIS)

    Hello, P.

    1993-01-01

    We present, in this paper, the potential optical configurations for the VIRGO interferometer, as well as for other similar antennas (LIGO...), and the implications for its sensitivity for the detection of gravitational waves (GW's). The dual recycling arrangement may particularly relax the severe optical specifications required in a power recycling interferometer. Finally, a new idea to improve the symmetry of the interferometer is presented. (author). 11 refs., 2 figs

  12. Configuration management with chef-solo

    CERN Document Server

    Rahman, Naveed ur

    2014-01-01

    This is a step-by-step guide, full of hands-on examples of real-world deployment tasks. Each topic is explained and placed in context, while also pointing out the key details of the concepts used. This book is aimed at system administrators and system engineers who have an understanding of configuration management tools and infrastructure. For novice administrators, it contains easy-to-use application recipes to get started immediately.

  13. Configuration spaces geometry, topology and representation theory

    CERN Document Server

    Cohen, Frederick; Concini, Corrado; Feichtner, Eva; Gaiffi, Giovanni; Salvetti, Mario

    2016-01-01

    This book collects the scientific contributions of a group of leading experts who took part in the INdAM Meeting held in Cortona in September 2014. With combinatorial techniques as the central theme, it focuses on recent developments in configuration spaces from various perspectives. It also discusses their applications in areas ranging from representation theory, toric geometry and geometric group theory to applied algebraic topology.

  14. Numerical Investigation of a Generic Scramjet Configuration

    OpenAIRE

    Karl, Sebastian

    2011-01-01

    A Supersonic Combustion Ramjet (scramjet) is, at least in theory, an efficient air-breathing propulsion system for sustained hypersonic flight at Mach numbers above approximately M=5. Important design issues for such hypersonic propulsion systems, are the lack of ground based facilities capable of testing a full-sized engine at cruise flight conditions and the absence of general scaling laws for the extrapolation of wind tunnel data to flight configurations. Therefore, there is a strong need ...

  15. Configurating computer-controlled bar system

    OpenAIRE

    Šuštaršič, Nejc

    2010-01-01

    The principal goal of my diploma thesis is creating an application for configurating computer-controlled beverages dispensing systems. In the preamble of my thesis I present the theoretical platform for point of sale systems and beverages dispensing systems, which are required for the understanding of the target problematics. As with many other fields, computer tehnologies entered the field of managing bars and restaurants quite some time ago. Basic components of every bar or restaurant a...

  16. Development of configuration risk management tool

    International Nuclear Information System (INIS)

    Masuda, Takahiro; Doi, Eiji

    2003-01-01

    Tokyo Electric Power Company (referred to as TEPCO hereinafter), and other Japanese utilities as well, have been trying to improve the capacity factor of their Nuclear Power Plants (NPPs) through modernization of Operation and Maintenance strategy. TEPCO intends to apply risk information to O and M field with maintaining or even improving both safety and production efficiency. Under these situations, TEPCO with some BWR utilities started to develop a Configuration Risk Management (CRM) tool that can estimate risk in various plant conditions due to configuration changes during outage. Moreover, we also intend to apply CRM to on-line maintenance (OLM) in the near future. This tool can calculate the Core Damage Frequency (CDF) according to given plant condition, such as SSCs availability, decay heat level and the inventory of coolant in both outage state and full-power operation. From deterministic viewpoint, whether certain configuration meet the related requirements of Technical Specifications. User-friendly interface is one of the important features of this tool because this enables the site engineers with little experience in PSA to quantify and utilize the risk information by this tool. (author)

  17. The Database Driven ATLAS Trigger Configuration System

    CERN Document Server

    Martyniuk, Alex; The ATLAS collaboration

    2015-01-01

    This contribution describes the trigger selection configuration system of the ATLAS low- and high-level trigger (HLT) and the upgrades it received in preparation for LHC Run 2. The ATLAS trigger configuration system is responsible for applying the physics selection parameters for the online data taking at both trigger levels and the proper connection of the trigger lines across those levels. Here the low-level trigger consists of the already existing central trigger (CT) and the new Level-1 Topological trigger (L1Topo), which has been added for Run 2. In detail the tasks of the configuration system during the online data taking are Application of the selection criteria, e.g. energy cuts, minimum multiplicities, trigger object correlation, at the three trigger components L1Topo, CT, and HLT On-the-fly, e.g. rate-dependent, generation and application of prescale factors to the CT and HLT to adjust the trigger rates to the data taking conditions, such as falling luminosity or rate spikes in the detector readout ...

  18. Loop Quantization and Symmetry: Configuration Spaces

    Science.gov (United States)

    Fleischhack, Christian

    2018-06-01

    Given two sets S 1, S 2 and unital C *-algebras A_1, A_2 of functions thereon, we show that a map {σ : {S}_1 \\longrightarrow {S}_2} can be lifted to a continuous map \\barσ : spec A_1 \\longrightarrow spec A_2 iff σ^\\ast A_2 := σ^\\ast f | f \\in A_2 \\subseteq A_1. Moreover, \\bar σ is unique if existing, and injective iff σ^\\ast A_2 is dense. Then, we apply these results to loop quantum gravity and loop quantum cosmology. For all usual technical conventions, we decide whether the cosmological quantum configuration space is embedded into the gravitational one; indeed, both are spectra of some C *-algebras, say, A_cosm and A_grav, respectively. Typically, there is no embedding, but one can always get an embedding by the defining A_cosm := C^\\ast(σ^\\ast A_grav), where {σ} denotes the embedding between the classical configuration spaces. Finally, we explicitly determine {C^\\ast(σ^\\ast A_grav) in the homogeneous isotropic case for A_grav generated by the matrix functions of parallel transports along analytic paths. The cosmological quantum configuration space so equals the disjoint union of R and the Bohr compactification of R, appropriately glued together.

  19. A low emittance configuration for spear

    International Nuclear Information System (INIS)

    Blumberg, L.N.; Cerino, J.; Harris, J.; Hettel, R.; Hofmann, A.; Liu, R.Z.; Stego, R.; 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

  20. Study on Resource Configuration on Cloud Manufacturing

    Directory of Open Access Journals (Sweden)

    Yanlong Cao

    2015-01-01

    Full Text Available The purpose of manufacturing is to realize the requirement of customer. In manufacturing process of cloud system, there exist a lot of resource services which have similar functional characteristics to realize the requirement. It makes the manufacturing process more diverse. To develop the quality and reduce cost, a resource configuration model on cloud-manufacturing platform is put forward in this paper. According to the generalized six-point location principle, a growth design from the requirement of customers to entities with geometric constraints is proposed. By the requirement growing up to product, a configuration process is used to match the entities with the instances which the resources in the database could supply. Different from most existing studies, this paper studies the tolerance design with multiple candidate resource suppliers on cloud manufacturing to make the market play a two-level game considering the benefit of customers and the profit of resources to give an optimal result. A numerical case study is used to illustrate the proposed model and configuration process. The performance and advantage of the proposed method are discussed at the end.

  1. Permutation-invariant distance between atomic configurations

    Science.gov (United States)

    Ferré, Grégoire; Maillet, Jean-Bernard; Stoltz, Gabriel

    2015-09-01

    We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables us to directly compare different atomic environments with an arbitrary number of particles, without going through a space of reduced dimensionality (i.e., fingerprints) as an intermediate step. Moreover, this distance is naturally invariant through permutations of atoms, avoiding the time consuming associated minimization required by other common criteria (like the root mean square distance). Finally, the invariance through global rotations is accounted for by a minimization procedure in the space of rotations solved by Monte Carlo simulated annealing. A formal framework is also introduced, showing that the distance we propose verifies the property of a metric on the space of atomic configurations. Two examples of applications are proposed. The first one consists in evaluating faithfulness of some fingerprints (or descriptors), i.e., their capacity to represent the structural information of a configuration. The second application concerns structural analysis, where our distance proves to be efficient in discriminating different local structures and even classifying their degree of similarity.

  2. Permutation-invariant distance between atomic configurations

    International Nuclear Information System (INIS)

    Ferré, Grégoire; Maillet, Jean-Bernard; Stoltz, Gabriel

    2015-01-01

    We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables us to directly compare different atomic environments with an arbitrary number of particles, without going through a space of reduced dimensionality (i.e., fingerprints) as an intermediate step. Moreover, this distance is naturally invariant through permutations of atoms, avoiding the time consuming associated minimization required by other common criteria (like the root mean square distance). Finally, the invariance through global rotations is accounted for by a minimization procedure in the space of rotations solved by Monte Carlo simulated annealing. A formal framework is also introduced, showing that the distance we propose verifies the property of a metric on the space of atomic configurations. Two examples of applications are proposed. The first one consists in evaluating faithfulness of some fingerprints (or descriptors), i.e., their capacity to represent the structural information of a configuration. The second application concerns structural analysis, where our distance proves to be efficient in discriminating different local structures and even classifying their degree of similarity

  3. System engineering and configuration management in ITER

    International Nuclear Information System (INIS)

    Chiocchio, S.; Martin, E.; Barabaschi, P.; Bartels, Hans Werner; How, J.; Spears, W.

    2007-01-01

    The construction of ITER will represent a major challenge for the fusion community at large, because of the intrinsic complexity of the tokamak design, the large number of different systems which are all essential for its operation, the worldwide distribution of the design activities and the unusual procurement scheme based on a combination of in-kind and directly funded deliverables. A key requirement for the success of such a large project is that a systematic approach to ensure the consistency of the design with the required performance is adopted. Also, effective project management methods, tools and working practices must be deployed to facilitate the communication and collaboration among the institutions and industries involved in the project. The authors have been involved in the definition and practical implementation of the design integration and configuration control structure inside ITER and in the system engineering process during the selection and optimization of the machine configuration. In parallel, they have assessed design, drawing and documentation management software to be used for the construction phase. Here, they describe the experience gained in recent years, explain the drivers behind the selection of the documents and drawings management systems, and illustrate the scope and issues of the configuration management activities to ensure the congruence of the design, to control and track the design changes and to manage the interfaces among the ITER systems

  4. The self-description data configuration model

    Energy Technology Data Exchange (ETDEWEB)

    Abadie, Lana, E-mail: lana.abadie@iter.org [ITER Organization, Route de vinon sur Verdon, 13115 St Paul Lez Durance (France); Di Maio, Franck; Klotz, Wolf-Dieter; Mahajan, Kirti; Stepanov, Denis; Utzel, Nadine; Wallander, Anders [ITER Organization, Route de vinon sur Verdon, 13115 St Paul Lez Durance (France)

    2012-12-15

    Highlights: Black-Right-Pointing-Pointer We use the relational model to represent the configuration data for ITER. Black-Right-Pointing-Pointer We explain the different modeled views namely physical, functional and control. Black-Right-Pointing-Pointer We explain how this information is used to generate configuration files. Black-Right-Pointing-Pointer We explain that this information is validated. - Abstract: ITER will consist of roughly 160 plant systems I and C delivered in kind which need to be integrated into the ITER control infrastructure. To make the integration of all these plant systems I and C, a smooth operation, the CODAC (Controls, Data Access and Communications) group release every year the core software environment which consists of many applications. In this paper we would like to describe what configuration data and how it is modeled in the version 2. The model is based on three views, the physical one which lists the components with their signals, the functional view which describes the control functions and variables required to implement them and the control view which links the two previous views. We use Hibernate as an ORM (Object Relational Mapping) framework with a PostgreSQL database and Spring as a framework to handle transactions.

  5. Configuration management plan for the GENII software

    International Nuclear Information System (INIS)

    Rittmann, P.D.

    1994-01-01

    The GENII program calculates doses from radionuclides released into the environment for a variety of possible exposure scenarios. The user prepares an input data file with the necessary modelling assumptions and parameters. The program reads the user's input file, computes the necessary doses and stores these results in an output file. The output file also contains a listing of the user's input and gives the title lines from the data libraries which are accessed in the course of the calculations. The purpose of this document is to provide users of the GENII software with the configuration controls which are planned for use by WHC in accordance with WHC-CM-3-10. The controls are solely for WHC employees. Non-WHC individuals are not excluded, but no promise is made or implied that they will be informed of errors or revisions to the software. The configuration controls cover the GENII software, the GENII user's guide, the list of GENII users at WHC, and the backup copies. Revisions to the software must be approved prior to distribution in accordance with this configuration management plan

  6. Performance expectations in the new configuration

    International Nuclear Information System (INIS)

    Lallia, P.P.; Rebut, P.-H.

    1989-01-01

    The pumped divertor to be installed in JET should allow a control of the particles and of the impurities. The new hardware required into the vacuum vessel leads to a reduction of the plasma cross section. While a plasma current of 6 MA should still be possible, this will affect the confinement of the plasma. The JET performances in the New Configuration are estimated from the critical electron temperature gradient model by using a 1-D transport code. It has been shown in the past that this model gives a rather satisfactory description of the JET discharges. However it does not address the particle transport and density profiles have to be imposed. By comparison with numerical simulations of the present JET configuration, it is shown that the reduction in plasma size should be more than balanced by the lower impurity concentration expected to result from the divertor. In terms of thermonuclear Q th , a doubling is found relatively to the expectations in the present configuration (≅ .9 against .45). On the other hand Q th should be lowered to .3 if the impurity control is inefficient. In this case as presently observed in JET it is expected that no steady state will be achieved. (author)

  7. REDUNDANT ARRAY CONFIGURATIONS FOR 21 cm COSMOLOGY

    Energy Technology Data Exchange (ETDEWEB)

    Dillon, Joshua S.; Parsons, Aaron R., E-mail: jsdillon@berkeley.edu [Department of Astronomy, UC Berkeley, Berkeley, CA (United States)

    2016-08-01

    Realizing the potential of 21 cm tomography to statistically probe the intergalactic medium before and during the Epoch of Reionization requires large telescopes and precise control of systematics. Next-generation telescopes are now being designed and built to meet these challenges, drawing lessons from first-generation experiments that showed the benefits of densely packed, highly redundant arrays—in which the same mode on the sky is sampled by many antenna pairs—for achieving high sensitivity, precise calibration, and robust foreground mitigation. In this work, we focus on the Hydrogen Epoch of Reionization Array (HERA) as an interferometer with a dense, redundant core designed following these lessons to be optimized for 21 cm cosmology. We show how modestly supplementing or modifying a compact design like HERA’s can still deliver high sensitivity while enhancing strategies for calibration and foreground mitigation. In particular, we compare the imaging capability of several array configurations, both instantaneously (to address instrumental and ionospheric effects) and with rotation synthesis (for foreground removal). We also examine the effects that configuration has on calibratability using instantaneous redundancy. We find that improved imaging with sub-aperture sampling via “off-grid” antennas and increased angular resolution via far-flung “outrigger” antennas is possible with a redundantly calibratable array configuration.

  8. Configuration and Data Management Process and the System Safety Professional

    Science.gov (United States)

    Shivers, Charles Herbert; Parker, Nelson C. (Technical Monitor)

    2001-01-01

    This article presents a discussion of the configuration management (CM) and the Data Management (DM) functions and provides a perspective of the importance of configuration and data management processes to the success of system safety activities. The article addresses the basic requirements of configuration and data management generally based on NASA configuration and data management policies and practices, although the concepts are likely to represent processes of any public or private organization's well-designed configuration and data management program.

  9. Driving spin transition at interface: Role of adsorption configurations

    Science.gov (United States)

    Zhang, Yachao

    2018-01-01

    A clear insight into the electrical manipulation of molecular spins at interface is crucial to the design of molecule-based spintronic devices. Here we report on the electrically driven spin transition in manganocene physisorbed on a metallic surface in two different adsorption configurations predicted by ab initio techniques, including a Hubbard-U correction at the manganese site and accounting for the long-range van der Waals interactions. We show that the application of an electric field at the interface induces a high-spin to low-spin transition in the flat-lying manganocene, while it could hardly alter the high-spin ground state of the standing-up molecule. This phenomenon cannot be explained by either the molecule-metal charge transfer or the local electron correlation effects. We demonstrate a linear dependence of the intra-molecular spin-state splitting on the energy difference between crystal-field splitting and on-site Coulomb repulsion. After considering the molecule-surface binding energy shifts upon spin transition, we reproduce the obtained spin-state energetics. We find that the configuration-dependent responses of the spin-transition originate from the binding energy shifts instead of the variation of the local ligand field. Through these analyses, we obtain an intuitive understanding of the effects of molecule-surface contact on spin-crossover under electrical bias.

  10. High-Fidelity Multidisciplinary Design Optimization of Aircraft Configurations

    Science.gov (United States)

    Martins, Joaquim R. R. A.; Kenway, Gaetan K. W.; Burdette, David; Jonsson, Eirikur; Kennedy, Graeme J.

    2017-01-01

    To evaluate new airframe technologies we need design tools based on high-fidelity models that consider multidisciplinary interactions early in the design process. The overarching goal of this NRA is to develop tools that enable high-fidelity multidisciplinary design optimization of aircraft configurations, and to apply these tools to the design of high aspect ratio flexible wings. We develop a geometry engine that is capable of quickly generating conventional and unconventional aircraft configurations including the internal structure. This geometry engine features adjoint derivative computation for efficient gradient-based optimization. We also added overset capability to a computational fluid dynamics solver, complete with an adjoint implementation and semiautomatic mesh generation. We also developed an approach to constraining buffet and started the development of an approach for constraining utter. On the applications side, we developed a new common high-fidelity model for aeroelastic studies of high aspect ratio wings. We performed optimal design trade-o s between fuel burn and aircraft weight for metal, conventional composite, and carbon nanotube composite wings. We also assessed a continuous morphing trailing edge technology applied to high aspect ratio wings. This research resulted in the publication of 26 manuscripts so far, and the developed methodologies were used in two other NRAs. 1

  11. Evaluation of Sensor Configurations for Robotic Surgical Instruments

    Directory of Open Access Journals (Sweden)

    Jesús M. Gómez-de-Gabriel

    2015-10-01

    Full Text Available Designing surgical instruments for robotic-assisted minimally-invasive surgery (RAMIS is challenging due to constraints on the number and type of sensors imposed by considerations such as space or the need for sterilization. A new method for evaluating the usability of virtual teleoperated surgical instruments based on virtual sensors is presented. This method uses virtual prototyping of the surgical instrument with a dual physical interaction, which allows testing of different sensor configurations in a real environment. Moreover, the proposed approach has been applied to the evaluation of prototypes of a two-finger grasper for lump detection by remote pinching. In this example, the usability of a set of five different sensor configurations, with a different number of force sensors, is evaluated in terms of quantitative and qualitative measures in clinical experiments with 23 volunteers. As a result, the smallest number of force sensors needed in the surgical instrument that ensures the usability of the device can be determined. The details of the experimental setup are also included.

  12. Evaluation of Sensor Configurations for Robotic Surgical Instruments.

    Science.gov (United States)

    Gómez-de-Gabriel, Jesús M; Harwin, William

    2015-10-27

    Designing surgical instruments for robotic-assisted minimally-invasive surgery (RAMIS) is challenging due to constraints on the number and type of sensors imposed by considerations such as space or the need for sterilization. A new method for evaluating the usability of virtual teleoperated surgical instruments based on virtual sensors is presented. This method uses virtual prototyping of the surgical instrument with a dual physical interaction, which allows testing of different sensor configurations in a real environment. Moreover, the proposed approach has been applied to the evaluation of prototypes of a two-finger grasper for lump detection by remote pinching. In this example, the usability of a set of five different sensor configurations, with a different number of force sensors, is evaluated in terms of quantitative and qualitative measures in clinical experiments with 23 volunteers. As a result, the smallest number of force sensors needed in the surgical instrument that ensures the usability of the device can be determined. The details of the experimental setup are also included.

  13. Driving reconnection in sheared magnetic configurations with forced fluctuations

    Science.gov (United States)

    Pongkitiwanichakul, Peera; Makwana, Kirit D.; Ruffolo, David

    2018-02-01

    We investigate reconnection of magnetic field lines in sheared magnetic field configurations due to fluctuations driven by random forcing by means of numerical simulations. The simulations are performed with an incompressible, pseudo-spectral magnetohydrodynamics code in 2D where we take thick, resistively decaying, current-sheet like sheared magnetic configurations which do not reconnect spontaneously. We describe and test the forcing that is introduced in the momentum equation to drive fluctuations. It is found that the forcing does not change the rate of decay; however, it adds and removes energy faster in the presence of the magnetic shear structure compared to when it has decayed away. We observe that such a forcing can induce magnetic reconnection due to field line wandering leading to the formation of magnetic islands and O-points. These reconnecting field lines spread out as the current sheet decays with time. A semi-empirical formula is derived which reasonably explains the formation and spread of O-points. We find that reconnection spreads faster with stronger forcing and longer correlation time of forcing, while the wavenumber of forcing does not have a significant effect. When the field line wandering becomes large enough, the neighboring current sheets with opposite polarity start interacting, and then the magnetic field is rapidly annihilated. This work is useful to understand how forced fluctuations can drive reconnection in large scale current structures in space and astrophysical plasmas that are not susceptible to reconnection.

  14. Evaluation of Sensor Configurations for Robotic Surgical Instruments

    Science.gov (United States)

    Gómez-de-Gabriel, Jesús M.; Harwin, William

    2015-01-01

    Designing surgical instruments for robotic-assisted minimally-invasive surgery (RAMIS) is challenging due to constraints on the number and type of sensors imposed by considerations such as space or the need for sterilization. A new method for evaluating the usability of virtual teleoperated surgical instruments based on virtual sensors is presented. This method uses virtual prototyping of the surgical instrument with a dual physical interaction, which allows testing of different sensor configurations in a real environment. Moreover, the proposed approach has been applied to the evaluation of prototypes of a two-finger grasper for lump detection by remote pinching. In this example, the usability of a set of five different sensor configurations, with a different number of force sensors, is evaluated in terms of quantitative and qualitative measures in clinical experiments with 23 volunteers. As a result, the smallest number of force sensors needed in the surgical instrument that ensures the usability of the device can be determined. The details of the experimental setup are also included. PMID:26516863

  15. Techno-economic analysis of biofuel production considering logistic configurations.

    Science.gov (United States)

    Li, Qi; Hu, Guiping

    2016-04-01

    In the study, a techno-economic analysis method considering logistic configurations is proposed. The economic feasibility of a low temperature biomass gasification pathway and an integrated pathway with fast pyrolysis and bio-oil gasification are evaluated and compared with the proposed method in Iowa. The results show that both pathways are profitable, biomass gasification pathway could achieve an Internal Rate of Return (IRR) of 10.00% by building a single biorefinery and integrated bio-oil gasification pathway could achieve an IRR of 3.32% by applying decentralized supply chain structure. A Monte-Carlo simulation considering interactions among parameters is also proposed and conducted, which indicates that both pathways are at high risk currently. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Design of materials configurations for enhanced phononic and electronic properties

    Science.gov (United States)

    Daraio, Chiara

    The discovery of novel nonlinear dynamic and electronic phenomena is presented for the specific cases of granular materials and carbon nanotubes. This research was conducted for designing and constructing optimized macro-, micro- and nano-scale structural configurations of materials, and for studying their phononic and electronic behavior. Variation of composite arrangements of granular elements with different elastic properties in a linear chain-of-sphere, Y-junction or 3-D configurations led to a variety of novel phononic phenomena and interesting physical properties, which can be potentially useful for security, communications, mechanical and biomedical engineering applications. Mechanical and electronic properties of carbon nanotubes with different atomic arrangements and microstructures were also investigated. Electronic properties of Y-junction configured carbon nanotubes exhibit an exciting transistor switch behavior which is not seen in linear configuration nanotubes. Strongly nonlinear materials were designed and fabricated using novel and innovative concepts. Due to their unique strongly nonlinear and anisotropic nature, novel wave phenomena have been discovered. Specifically, violations of Snell's law were detected and a new mechanism of wave interaction with interfaces between NTPCs (Nonlinear Tunable Phononic Crystals) was established. Polymer-based systems were tested for the first time, and the tunability of the solitary waves speed was demonstrated. New materials with transformed signal propagation speed in the manageable range of 10-100 m/s and signal amplitude typical for audible speech have been developed. The enhancing of the mitigation of solitary and shock waves in 1-D chains were demonstrated and a new protective medium was designed for practical applications. 1-D, 2-D and 3-D strongly nonlinear system have been investigated providing a broad impact on the whole area of strongly nonlinear wave dynamics and creating experimental basis for new

  17. Risk-based configuration control system: Analysis and approaches

    International Nuclear Information System (INIS)

    Samanta, P.K.; Kim, I.S.; Lofgren, E.V.; Vesely, W.E.

    1990-01-01

    This paper presents an analysis of risks associated with component outage configurations during power operation of a nuclear power plant and discusses approaches and strategies for developing a risk-based configuration control system. A configuration, as used here, is a set of component states. The objective of risk-based configuration control is to detect and control plant configurations using a risk-perspective. The configuration contributions to core-melt frequency and core-melt probability are studied for two plants. Large core-melt frequency can be caused by configurations and there are a number of such configurations that are not currently controlled by technical specifications. However, the expected frequency of occurrence of the impacting configurations is small and the actual core-melt probability contributions are also generally small. Effective strategies and criteria for controlling configuration risks are presented. Such control strategies take into consideration the risks associated with configurations, the nature and characteristics of the configuration risks, and also the practical considerations such as adequate repair times and/or options to transfer to low risk configurations. Alternative types of criteria are discussed that are not overly restrictive to result in unnecessary plant shutdown, but rather motivates effective test and maintenance practices that control risk-significant configurations to allow continued operation with an adequate margin to meet challenges to safety

  18. Risk-based configuration control system: Analysis and approaches

    International Nuclear Information System (INIS)

    Samanta, P.K.; Vesely, W.E.; Kim, I.S.; Lofgren, E.V.

    1989-01-01

    This paper presents an analysis of risks associated with component outage configurations during power operation of a nuclear power plant and discusses approaches and strategies for developing a risk-based configuration control system. A configuration, as used here, is a set of component states. The objective of risk-based configuration control is to detect and control plant configurations using a risk-perspective. The configuration contributions to core-melt frequency and core-melt probability are studied for two plants. Large core-melt frequency can be caused by configurations and there are a number of such configurations that are not currently controlled by technical specifications. However, the expected frequency of occurrence of the impacting configurations is small and the actual core-melt probability contributions are also generally small. Effective strategies and criteria for controlling configuration risks are presented. Such control strategies take into consideration the risks associated with configurations, the nature and characteristics of the configuration risks, and also the practical considerations such as adequate repair times and/or options to transfer to low risk configurations. Alternative types of criteria are discussed that are not overly restrictive to result in unnecessary plant shutdown, but rather motivates effective tests and maintenance practices that control; risk-significant configurations to allow continued operation with an adequate margin to meet challenges to safety. 3 refs., 7 figs., 2 tabs

  19. Risk-based configuration control system: Analysis and approaches

    International Nuclear Information System (INIS)

    Samanta, P.K.; Kim, I.S.; Vesely, W.E.; Lofgren, E.V.

    1989-01-01

    This paper presents an evaluation of the configuration risks associated with the operation of a nuclear power plant and the approaches to control these risks using risk-based configuration control considerations. In that context, the actual and maximum potential configuration risks at a plant are analyzed and the alternative types criteria for a risk-based configuration control systems are described. The risk-based configuration calculations which are studied here focus on the core-melt frequency impacts from given plant configurations. By calculating the core-melt frequency for given configurations, the configurations which cause large core-melt frequency increases can be identified and controlled. The duration time in which the configuration can exist can then be limited or the core-melt frequency level associated with the configuration can be reduced by various actions. Furthermore, maintenances and tests can be scheduled to avoid the configurations which cause large core-melt frequency increases. Present technical specifications do not control many of these configurations which can cause large core-melt frequency increases but instead focus on many risk-unimportant allowed outage times. Hence, risk-based configuration management can be effectively used to reduce core-melt frequency associated risks at a plant and at the same time can provide flexibility in plant operation. The alternative strategies for controlling the core-melt frequency and other risk contributions include: (1) controlling the increased risk level which is associated with the configuration; (2) controlling the individual configuration risk which is associated with a given duration of a configuration; (3) controlling the time period configuration risk from configurations which occur in a time period

  20. ATLAS software configuration and build tool optimisation

    Science.gov (United States)

    Rybkin, Grigory; Atlas Collaboration

    2014-06-01

    ATLAS software code base is over 6 million lines organised in about 2000 packages. It makes use of some 100 external software packages, is developed by more than 400 developers and used by more than 2500 physicists from over 200 universities and laboratories in 6 continents. To meet the challenge of configuration and building of this software, the Configuration Management Tool (CMT) is used. CMT expects each package to describe its build targets, build and environment setup parameters, dependencies on other packages in a text file called requirements, and each project (group of packages) to describe its policies and dependencies on other projects in a text project file. Based on the effective set of configuration parameters read from the requirements files of dependent packages and project files, CMT commands build the packages, generate the environment for their use, or query the packages. The main focus was on build time performance that was optimised within several approaches: reduction of the number of reads of requirements files that are now read once per package by a CMT build command that generates cached requirements files for subsequent CMT build commands; introduction of more fine-grained build parallelism at package task level, i.e., dependent applications and libraries are compiled in parallel; code optimisation of CMT commands used for build; introduction of package level build parallelism, i. e., parallelise the build of independent packages. By default, CMT launches NUMBER-OF-PROCESSORS build commands in parallel. The other focus was on CMT commands optimisation in general that made them approximately 2 times faster. CMT can generate a cached requirements file for the environment setup command, which is especially useful for deployment on distributed file systems like AFS or CERN VMFS. The use of parallelism, caching and code optimisation significantly-by several times-reduced software build time, environment setup time, increased the efficiency of