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Sample records for configuration interaction ci

  1. Configuration interaction in the second quantization representation: basics with applications up to full CI

    Directory of Open Access Journals (Sweden)

    Yuriy Kruglyak

    2014-11-01

    Full Text Available Mathematical formalism of the second quantization is applied to the configuration interaction (CI method in quantum chemistry. Application of the Wick’s theorems for calculation of the matrix elements over configurations leads to a simple logical scheme which is valid for configurations of an arbitrary complexity and can be easily programmed.

  2. Heat-bath Configuration Interaction: An efficient selected CI algorithm inspired by heat-bath sampling

    CERN Document Server

    Holmes, Adam; Umrigar, Cyrus

    2016-01-01

    We introduce a new selected configuration interaction plus perturbation theory algorithm that is based on a deterministic analog of our recent efficient heat-bath sampling algorithm. This Heat-bath Configuration Interaction (HCI) algorithm makes use of two parameters that control the tradeoff between speed and accuracy, one which controls the selection of determinants to add to a variational wavefunction, and one which controls the the selection of determinants used to compute the perturbative correction to the variational energy. We show that HCI provides an accurate treatment of both static and dynamic correlation by computing the potential energy curve of the multireference carbon dimer in the cc-pVDZ basis. We then demonstrate the speed and accuracy of HCI by recovering the full configuration interaction energy of both the carbon dimer in the cc-pVTZ basis and the strongly-correlated chromium dimer in the Ahlrichs VDZ basis, correlating all electrons, to an accuracy of better than 1 mHa, in just a few min...

  3. SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction

    Science.gov (United States)

    Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.

    1979-01-01

    The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

  4. Evolutionary algorithm based configuration interaction approach

    CERN Document Server

    Chakraborty, Rahul

    2016-01-01

    A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comprises of initiation, propagation and termination steps, where the propagation step is performed with cloning, mutation and cross-over, taking inspiration from genetic algorithm. We have tested its accuracy in 1D Hubbard problem and a molecular system (symmetric bond breaking of water molecule). We have tested two different fitness functions based on energy of the determinants and the CI coefficients of determinants. We find that the absolute value of CI coefficients is a more suitable fitness function when combined with a fixed selection scheme.

  5. Microscopic Approaches to Nuclear Structure: Configuration Interaction

    Energy Technology Data Exchange (ETDEWEB)

    Ormand, W E

    2007-09-21

    The configuration interaction (CI) approach to solving the nuclear many-body problem, also known as the interacting shell model, has proven to be powerful tool in understanding the structure of nuclei. The principal criticism of past applications of the shell model is the reliance on empirical tuning to interaction matrix elements. If an accurate description of nuclei far from the valley of stability, where little or no data is available, a more fundamental approach is needed. This starts with recent ab initio approaches with effective interactions in the no-core shell model (NCSM). Using effective-field theory for guidance, fully ab initio descriptions of nuclei up to {sup 16}O with QCD based NN, NNN, and NNNN interactions will be possible within the next five years. An important task is then to determine how to use these NCSM results to develop effective interactions to describe heavier nuclei without the need to resort to an empirical retuning with every model space. Thus, it is likely that more traditional CI applications utilizing direct diagonalization and more fundamental interactions will be applicable to nuclei with perhaps up to one hundred constituents. But, these direct diagonalization CI applications will always be computationally limited due to the rapid increase in the number of configurations with particle number. Very recently, the shifted-contour method has been applied to the Auxiliary-field Monte Carlo approach to the Shell Model (AFMCSM), and preliminary applications exhibit a remarkable taming of the notorious sign problem. If the mitigation of the sign problem holds true, the AFMCSM will offer a method to compute quantum correlations to mean-field applications for just about all nuclei; giving exact results for CI model spaces that can approach 10{sup 20-25}. In these lectures, I will discuss modern applications of CI to the nuclear many-body problem that have the potential to guide nuclear structure theory into the next decade.

  6. 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...

  7. The Integral Screened Configuration Interaction Method

    CERN Document Server

    Sørensen, Lasse Kragh; Madsen, Lars Bojer

    2016-01-01

    We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous integral screening (IS). With a novel derivation of the CI equations we show that the time consuming $\\sigma$-vector calculation is separable up to an overall sign and that this separability can lead to a rigorous IS. The rigorous IS leads to linear scaling in the $\\sigma$-vector step for large systems but can also lead to near linear scaling for smaller systems for the standard CISD, CISDT and CISDTQ methods, where the exponent for the scaling is 1.27, 1.48 and 1.98, respectively, even while retaining an accuracy of $10^{-14}$ or less in the energy. In the ISCI the non-relativistic CI problem can be broken into 42 generalized-matrix-vector products in the $\\sigma$-vector calculation, which can be separately optimized. Due to the IS the ISCI can use dramatically larger orbi...

  8. Configuration Interaction with Antisymmetrized Geminal Powers

    CERN Document Server

    Uemura, Wataru; Sugino, Osamu

    2015-01-01

    To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave function and express the CI coefficients compactly as a series of Kronecker product states (STD series) [W. Uemura and O. Sugino, Phys. Rev. Lett. 109, 253001 (2012)]. Here we extend the variational degrees of freedom by using different molecular orbitals for different terms in the STD series. This scheme is equivalent to the linear combination of the Hartree-Fock-Bogoliubov state or the antisymmetrized geminal powers (AGP). The total energy converges very rapidly within 0.72 $\\mu$Hartree taking only 10 terms for the water molecule, and the convergence is likewise fast for Hubbard tetramers. The computational cost scales as the fifth power of the number of electrons and the square of the number of terms in the STD series, indicating the promise of this AGP-based scheme for...

  9. Configuration interaction with antisymmetrized geminal powers

    Science.gov (United States)

    Uemura, Wataru; Kasamatsu, Shusuke; Sugino, Osamu

    2015-06-01

    To avoid the combinatorial computational cost of configuration interaction (CI), we previously introduced the symmetric tensor decomposition CI (STD-CI) method, which takes advantage of the antisymmetric nature of the electronic wave function and expresses the CI coefficients compactly as a series of Kronecker product states (STD series) [W. Uemura and O. Sugino, Phys. Rev. Lett. 109, 253001 (2012), 10.1103/PhysRevLett.109.253001]. Here we extend the variational degrees of freedom by using different molecular orbitals for different terms in the STD series. This scheme is equivalent to the linear combination of the Hartree-Fock-Bogoliubov state or the antisymmetrized geminal powers (AGPs). The total energy converges very rapidly within 0.72 μ hartree taking only 10 terms for the water molecule, and the convergence is likewise fast for Hubbard tetramers. The computational cost scales as the fifth power of the number of electrons and the square of the number of terms in the STD series, indicating the promise of this AGP-based scheme for highly accurate and efficient computation of quantum systems.

  10. Interactive Cost Configuration Over Decision Diagrams

    DEFF Research Database (Denmark)

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

    2010-01-01

    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...

  11. Interactive Cost Configuration Over Decision Diagrams

    DEFF Research Database (Denmark)

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

    2010-01-01

    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...

  12. Configuration interaction in LTE spectra of heavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Bar-Shalom, A.; Oreg, J. [Negev Nuclear Research Centre, Beersheba (Israel); Goldstein, W. [Lawrence Livermore National Lab., CA (United States)

    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.

  13. 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 requ...

  14. Convergence of CI single center calculations of positron-atom interactions

    CERN Document Server

    Mitroy, 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 Delta X_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.

  15. Reducing interaction in simultaneous paired stimulation with CI

    Science.gov (United States)

    Vellinga, Dirk; Briaire, Jeroen J.; Kalkman, Randy K.; Frijns, Johan H. M.

    2017-01-01

    In this study simultaneous paired stimulation of electrodes in cochlear implants is investigated by psychophysical experiments in 8 post-lingually deaf subjects (and one extra subject who only participated in part of the experiments). Simultaneous and sequential monopolar stimulation modes are used as references and are compared to channel interaction compensation, partial tripolar stimulation and a novel sequential stimulation strategy named phased array compensation. Psychophysical experiments are performed to investigate both the loudness integration during paired stimulation at the main electrodes as well as the interaction with the electrode contact located halfway between the stimulating pair. The study shows that simultaneous monopolar stimulation has more loudness integration on the main electrodes and more interaction in between the electrodes than sequential stimulation. Channel interaction compensation works to reduce the loudness integration at the main electrodes, but does not reduce the interaction in between the electrodes caused by paired stimulation. Partial tripolar stimulation uses much more current to reach the needed loudness, but shows the same interaction in between the electrodes as sequential monopolar stimulation. In phased array compensation we have used the individual impedance matrix of each subject to calculate the current needed on each electrode to exactly match the stimulation voltage along the array to that of sequential stimulation. The results show that the interaction in between the electrodes is the same as monopolar stimulation. The strategy uses less current than partial tripolar stimulation, but more than monopolar stimulation. In conclusion, the paper shows that paired stimulation is possible if the interaction is compensated. PMID:28182685

  16. Re-appraisal of the , -odd interaction constant d in YbF: Relativistic configuration interaction approach

    Indian Academy of Sciences (India)

    Malaya K Nayak; Rajat K Chaudhuri

    2009-09-01

    Restricted active space (RAS) configuration interaction (CI) approach is employed to compute the , -odd interaction constant d for the ground ($^{2} \\sum_{1/2}$ ) state of YbF molecule. The present estimate of d = −1.164 × 1025 Hz/e-cm is expected to provide a reliable limit on the electron's electric dipole moment (EDM), e.

  17. 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

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

    NARCIS (Netherlands)

    TANAKA, A; JO, T; SAWATZKY, GA

    1992-01-01

    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 pho

  19. Combining configuration interaction with perturbation theory for atoms with large number of valence electrons

    CERN Document Server

    Dzuba, V A; Harabati, C; Flambaum, V V

    2016-01-01

    A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in principle, the main limitation of the CI method in dealing with many-electron atoms or ions. We perform calculations of the spectra of iodine and its ions, tungsten, and ytterbium as examples of atoms with open $s$, $p$, $d$ and $f$-shells. Good agreement of the calculated data with experiment illustrates the power of the method. Its advantages and limitations are discussed.

  20. 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 a...

  1. Quantum Monte Carlo with reoptimized perturbatively selected configuration-interaction wave functions

    CERN Document Server

    Giner, Emmanuel; Toulouse, Julien

    2016-01-01

    We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected iteratively (CIPSI) calculation. In the CIPSI algorithm, the CI expansion is iteratively enlarged by selecting the best determinants using perturbation theory, which provides an optimal and automatic way of constructing truncated CI expansions approaching the full CI limit. We perform a systematic study of variational Monte Carlo (VMC) and fixed-node diffusion Monte Carlo (DMC) total energies of first-row atoms from B to Ne with different levels of optimization of the parameters (Jastrow parameters, coefficients of the determinants, and orbital parameters) in these trial wave functions. The results show that the reoptimization of the coefficients of the determinants in VMC (together with the Jastrow factor) leads to an important lowering of both VMC and DMC total energies, and ...

  2. A program of generation and selection of configurations for the configuration interaction method in atomic calculations SELECTCONF

    Science.gov (United States)

    Bogdanovich, P.; Karpuškienė, R.; Momkauskaitė, A.

    2005-11-01

    This program written in FORTRAN is aimed at generation and selection of the admixed configurations which are used in the theoretical calculations of atomic states by the configuration interaction (CI) method. The admixed configurations are generated and selected using the file of radial orbitals written down in the form adopted in the code [C. Froese Fischer, Comput. Phys. Comm. 43 (1987) 355] and other analogous codes. Selection of configurations is performed on the ground of evaluations in the second order of the perturbation theory [P. Bogdanovich, R. Karpu\\vskienė, Comput. Phys. Comm. 134 (2001) 321; R. Karpu\\vskienė, R. Karazija, P. Bogdanovich, Phys. Scripta 64 (2001) 333]. Output of selected configurations is arranged in a format suitable for the codes generating the configuration states [C. Froese Fischer, B. Liu, Comput. Phys. Comm. 64 (1991) 406; P. Bogdanovich, A. Momkauskaitė, Comput. Phys. Comm. 157 (2004) 217]. Program summaryTitle of program:SELECTCONF Catalogue identifier:ADWD Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWD Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computers:Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested:Linux Programming language used:FORTRAN 77 Memory required to execute with typical data:4 MB No. of lines in distributed program, including test data, etc.:7459 No. of bytes in distributed program, including test data, etc.:108 420 Distribution format:gzip file Nature of the physical problem:Due to the restricted possibilities of the computers and codes, which are employed, the practice of CI requires one to select and superpose those configurations the usage of which happens to be the most effective. This program is designed for the selection of such admixed configurations. Method of solution:All admixed configurations possible in the specified basis set of radial orbitals (RO) are constructed

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

    Science.gov (United States)

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

    2016-05-01

    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.

  4. 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.

  5. Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures

    Energy Technology Data Exchange (ETDEWEB)

    Tsuchimochi, Takashi, E-mail: tsuchimochi@gmail.com; Ten-no, Seiichiro, E-mail: tenno@garnet.kobe-u.ac.jp [Graduate School of System Informatics, Kobe University, Kobe 657-8501 (Japan)

    2016-01-07

    We present single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature, with simple configuration interaction (CI). To this end, we introduce the Wick theorem for nonorthogonal determinants, which enables an efficient implementation in conjunction with the direct CI scheme. The proposed approach, termed spin-extended CI with singles and doubles, achieves a balanced treatment between dynamic and static correlations. To approximately account for the quadruple excitations, we also modify the well-known Davidson correction. We report that our approaches yield surprisingly accurate potential curves for HF, H{sub 2}O, N{sub 2}, and a hydrogen lattice, compared to traditional single reference wave function methods at the same computational scaling as regular CI.

  6. Massively parallel full configuration interaction. Benchmark electronic structure calculations on the Intel Touchstone Delta

    Energy Technology Data Exchange (ETDEWEB)

    Harrison, R.J. [Argonne National Lab., IL (United States); Stahlberg, E.A. [Pacific Northwest Lab., Richland, WA (United States)

    1994-10-01

    We describe an implementation of the benchmark ab initio electronic structure full configuration interaction model on the Intel Touchstone Delta. Its performance is demonstrated with several calculations, the largest of which (95 million configurations, 418 million determinants) is the largest full-CI calculation yet completed. The feasibility of calculations with over one billion configurations is discussed. A sustained computation rate in excess of 4 GFLOP/s on 512 processors is achieved, with an average aggregate communication rate of 155 Mbytes/s. Data-compression techniques and a modified diagonalization method were required to minimize I/O. The object-oriented design has increased portability and provides the distinction between local and non-local data essential for use of a distributed-data model.

  7. Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures

    CERN Document Server

    Tsuchimochi, Takashi

    2015-01-01

    We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature, with simple configuration interaction (CI). To this end, we introduce the Wick theorem for nonorhtogonal determinants, which enables an efficient implementation in conjunction with the direct CI scheme. The proposed approach, termed ECISD, achieves a balanced treatment between dynamic and static correlations. To approximately account for the quadruple excitations, we also modify the well-known Davidson correction. We report our approaches yield surprisingly accurate potential curves for HF, H2O, N2, and a hydrogen lattice, compared to traditional single reference wave function methods at the same computational scaling as regular CI.

  8. Configuration Interaction calculations of positron binding to Be(3Po)

    CERN Document Server

    Bromley, M W J

    2006-01-01

    The Configuration Interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s^22s2p 3Po) 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Naveenraj, Selvaraj [Nanomaterials and Solar Energy Conversion Lab, Department of Chemistry, National Institute of Technology, Tiruchirappalli 620015 (India); Solomon, Rajadurai Vijay; Venuvanalingam, Ponnambalam [School of Chemistry, Bharathidasan University, Tiruchirappalli 620024 (India); Asiri, Abdullah M. [The Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah 21413, P.O. Box 80203 (Saudi Arabia); Anandan, Sambandam, E-mail: sanand@nitt.edu [Nanomaterials and Solar Energy Conversion Lab, Department of Chemistry, National Institute of Technology, Tiruchirappalli 620015 (India)

    2013-11-15

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

  10. Calculation of hyperfine coupling constant by symmetry adapted cluster expansion configuration interaction theory. II. Anisotropic constants

    Science.gov (United States)

    Momose, Takamasa; Yamaguchi, Makoto; Shida, Tadamasa

    1990-11-01

    Following the previous work on the isotropic hyperfine coupling constants (HFCCs) of polyatomic radicals the symmetry adapted cluster expansion-configuration interaction (SAC-CI) theory is applied to calculate anisotropic HFCCs also. The results are compared with available experimental data from diatomic to polyatomic radicals such as the vinoxy. For radicals consisting of only the first row atoms Dunning's double zeta (DZ) basis set is shown to be adequate, but for those containing the second row atoms inclusion of polarization functions is required. Compared with the isotropic HFCC the calculation of the anisotropic HFCC is less formidable. However, ignorance of electron correlation causes serious disagreements with experimental data.

  11. Configuration interaction effects in rotational bands of superdeformed nuclei

    Science.gov (United States)

    Chasman, R. R.

    1993-12-01

    A study of rotational bands in superdeformed minima is made within the context of cranking Hamiltonian with pairing. The calculations are carried out using many-body wave functions having good particle number. The wave functions are described in detail. The approach is applied to the strongly populated superdeformed band in 192Hg. It is found that the number projected cranking solutions give too large transition energies in this rotational band starting at moderate angular momenta. This deficiency is alleviated considerably with a configuration interaction calculation.

  12. The spin-flip extended single excitation configuration interaction method

    Science.gov (United States)

    Casanova, David; Head-Gordon, Martin

    2008-08-01

    An extension of the spin-flip single excitation configuration interaction (SF-CIS) method is introduced. The extension, abbreviated as SF-XCIS, includes all configurations in which no more than one virtual level of the high spin triplet reference becomes occupied and no more than one doubly occupied level becomes vacant. The number of such configurations is quadratic with molecule size, and the method is implemented in a direct algorithm whose cost scales in the same way with molecule size as CIS itself, thus permitting applications to large systems. Starting from a spin restricted triplet determinant, SF-XCIS yields spin-pure singlet, triplet, and quintet states, and treats both half-occupied reference orbitals in a fully balanced way to allow application to strongly correlated problems. Tests on bond dissociation in the HF molecule, the torsional potential of ethylene, and excited states of polyenes show encouraging improvements using SF-XCIS compared to SF-CIS and a previously suggested extension, the spin-complete CIS model.

  13. Particle-hole configuration interaction and many-body perturbation theory: application to Hg+

    CERN Document Server

    Berengut, J C

    2016-01-01

    The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems where holes play an important role. For example, the method can treat valence-hole systems like Ir$^{17+}$, particle-hole excitations in noble gases, and difficult transitions such as the $6s \\rightarrow 5d^{-1}6s^2$ optical clock transition in Hg$^+$. We take the latter system as our test case for the method and obtain very good accuracy (~1%) for the low-lying transition energies. The $\\alpha$-dependence of these transitions is calculated and used to reinterpret the existing best laboratory limits on the time-dependence of the fine-structure constant.

  14. Configuration interaction with Kohn Sham orbitals and their relation to excited electronic states

    Science.gov (United States)

    Bouř, Petr

    2001-09-01

    Kohn-Sham (KS) orbitals in CH 2, formaldehyde and acetone molecules were used as reference states for configuration interaction (CI) instead of the usual Hartree-Fock (HF) orbitals. A little difference in overall accuracy of electronic excitation energies was found between these schemes. However, analysis of the wave functions indicated that Slater determinant with the KS orbitals is more suitable for construction of the electronic states. Typically, the main expansion coefficients for the CI/KS procedure were closer to unity than those for HF. The difference was most pronounced for the lowest-energy transitions, while the two methods provided more comparable results for the higher-energy states. Similar behaviour of singlet and triplet states was observed. The results justify the common practice of using the KS determinant as a wave function, for example in sum-over-states theories.

  15. Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions

    Directory of Open Access Journals (Sweden)

    Ian S.O. Pimienta

    2002-05-01

    Full Text Available Abstract: A new approach to the many-electron correlation problem, termed the method of moments of coupled-cluster equations (MMCC, is further developed and tested. The main idea of the MMCC theory is that of the noniterative energy corrections which, when added to the energies obtained in the standard coupled-cluster calculations, recover the exact (full configuration interaction energy. The MMCC approximations require that a guess is provided for the electronic wave function of interest. The idea of using simple estimates of the wave function, provided by the inexpensive configuration interaction (CI methods employing small sets of active orbitals to define higher–than–double excitations, is tested in this work. The CI-corrected MMCC methods are used to study the single bond breaking in HF and the simultaneous breaking of both O–H bonds in H2O.

  16. Relativistic configuration interaction plus linearized-coupled-cluster calculations of U2 + energies, g factors, transition rates, and lifetimes

    Science.gov (United States)

    Savukov, I.; Safronova, U. I.; Safronova, M. S.

    2015-11-01

    Excitation energies, term designations, g factors, transition rates, and lifetimes of U2 + are determined using a relativistic configuration interaction (CI) + linearized-coupled-cluster (LCC) approach. The CI-LCC energies are compared with CI + many-body-perturbation-theory (MBPT) and available experimental energies. Close agreement has been found with experiment, within hundreds of cm-1. In addition, lifetimes of higher levels have been calculated for comparison with three experimentally measured lifetimes, and close agreement has been found within the experimental error. CI-LCC calculations constitute a benchmark test of the CI + all-order method in complex relativistic systems such as actinides and their ions with many valence electrons. The theory yields many energy levels, g factors, transition rates, and lifetimes of U2 + that are not available from experiment. The theory can be applied to other multivalence atoms and ions, which would be of interest to many applications.

  17. Minimising biases in full configuration interaction quantum Monte Carlo

    Science.gov (United States)

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

    2015-03-01

    We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant system and hence compute the stationary distribution. These solutions are used to quantify the dependence of the population dynamics on the parameters defining the Markov chain. Despite the simplicity of a system with only two determinants, it still reveals a population control bias inherent to the FCIQMC algorithm. We investigate the effect of simulation parameters on the population control bias for the neon atom and suggest simulation setups to, in general, minimise the bias. We show a reweight ing scheme to remove the bias caused by population control commonly used in diffusion Monte Carlo [Umrigar et al., J. Chem. Phys. 99, 2865 (1993)] is effective and recommend its use as a post processing step.

  18. Minimising biases in full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

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

    2015-03-14

    We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant system and hence compute the stationary distribution. These solutions are used to quantify the dependence of the population dynamics on the parameters defining the Markov chain. Despite the simplicity of a system with only two determinants, it still reveals a population control bias inherent to the FCIQMC algorithm. We investigate the effect of simulation parameters on the population control bias for the neon atom and suggest simulation setups to, in general, minimise the bias. We show a reweight ing scheme to remove the bias caused by population control commonly used in diffusion Monte Carlo [Umrigar et al., J. Chem. Phys. 99, 2865 (1993)] is effective and recommend its use as a post processing step.

  19. 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.

  20. Many-electron effects in photoelectron spectroscopy. [Deviations from Koopman's one-electron model, satellite structure, configuration interaction, mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Martin, R.L.

    1976-06-01

    The deviations from Koopmans' one-electron model of photoionization which lead to satellite structure in the photoelectron spectrum are examined within the formalism of configuration interaction (CI). The mechanisms which contribute to satellite intensity may be classified as continuum state configuration interaction, final ionic state configuration interaction, and initial state configuration interaction. The discussion centers around the last two mechanisms, these being the prime contributors to the satellite intensity well above threshold. Specific examples of theoretical ''spectra'' are presented for the F(1s) region of HF and the 1s region of neon. The agreement between theory and experiment is found to be excellent. In these two instances, initial state configuration interaction contributions increase the satellite intensity and are of nearly equal importance to the final ionic state mixing.

  1. Redetermined structure, intermolecular interactions and absolute configuration of royleanone

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2011-05-01

    Full Text Available The structure of the title diterpenoid, C20H28O3, {systematic name: (4bS,8aS-3-hydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione} is confirmed [Eugster et al. (1993. Private communication (refcode HACGUN. CCDC, Union Road, Cambridge] and its packing is now described. Its absolute structure was established by refinement against data collected with Cu radiation: the two stereogenic centres both have S configurations. One cyclohexane ring adopts a chair conformation whereas the other cyclohexane ring is in a half-chair conformation and the benzoquinone ring is slightly twisted. An intramolecular O—H...O hydrogen bond generates an S(5 ring motif. In the crystal, molecules are linked into chains along [010] by O—H...O hydrogen bonds and weak C—H...O interactions. The packing also features C...O [3.131 (3 Å] short contacts.

  2. 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].

  3. A sparse matrix based full-configuration interaction algorithm.

    Science.gov (United States)

    Rolik, Zoltán; Szabados, Agnes; Surján, Péter R

    2008-04-14

    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.

  4. Highly correlated configuration interaction calculations on water with large orbital bases

    Energy Technology Data Exchange (ETDEWEB)

    Almora-Díaz, César X., E-mail: xalmora@fisica.unam.mx [Instituto de Física, Universidad Nacional Autónoma de México, Apdo. Postal 20-364, México 01000, México (Mexico)

    2014-05-14

    A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupled cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)

  5. Interactions of Biogeochemical Cycles in Oncoid Microbialites from Cuatro Ciénegas, Mexico

    Science.gov (United States)

    Corman, J. R.; Souza, V.; Elser, J. J.

    2010-04-01

    Modern microbialite systems may provide unique opportunities to study the feedbacks that couple or uncouple multiple biogeochemical cycles. Here we present results from a two-week manipulative ecosystem experiment using oncoid microbialites from Cuatro Ciénegas, Mexico.

  6. 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.

  7. Evaluation and Comparison of the Configuration Interaction Calculations for Complex Atoms

    Directory of Open Access Journals (Sweden)

    Charlotte Froese Fischer

    2014-03-01

    Full Text Available Configuration interaction (CI methods are the method of choice for the determination of wave functions for complex atomic systems from which a variety of atomic properties may be computed. When applied to highly ionized atoms, where few, if any, energy levels from observed wavelengths are available, the question arises as to how a calculation may be evaluated. Many different codes are available for such calculations. Agreement between the results from different codes in itself is not a check on accuracy, but may be due to a similarity in the computational procedures. This paper reviews basic theory, which, when applied in a systematic manner, can be the basis for the evaluation of accuracy. Results will be illustrated in the study of 4s24p5 (odd and 4s24p44d (even levels in W39+ and the transitions between them.

  8. A Deterministic Projector Configuration Interaction Approach for the Ground State of Quantum Many-Body Systems.

    Science.gov (United States)

    Zhang, Tianyuan; Evangelista, Francesco A

    2016-09-13

    In this work we propose a novel approach to solve the Schrödinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased toward any determinant. Therefore, the PCI approach can equally well describe static and dynamic electron correlation effects. This point is illustrated in benchmark computations on N2 at both equilibrium and stretched geometries. In both cases, the PCI achieves chemical accuracy with wave functions that contain less than 0.5% determinants of full CI space. We also report computations on the ground state of C2 with up to quaduple-ζ basis sets and wave functions as large as 200 million determinants, which allow a direct comparison of the PCI, FCIQMC, and density matrix renormalization group (DMRG) methods. The size of the PCI wave function grows modestly with the number of unoccupied orbitals, and its accuracy may be tuned to match that of FCIQMC and DMRG.

  9. CI Implementation

    DEFF Research Database (Denmark)

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

    2006-01-01

    There are a number of tools available for organizations wishing to measure and subsequently develop Continuous Improvement (CI). In this article, we review and evaluate a well-accepted CI development model, namely the CI Maturity Model (Bessant and Caffyn, 1997), against data collected from the 2...

  10. Symbolic Configuration for Interactive Container Ship Stowage Planning

    DEFF Research Database (Denmark)

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

    2014-01-01

    to exceptions and operational disruptions. This article introduces an approach for modifying a stowage plan interactively without breaking its constraints. We focus on rearranging the containers in a single-bay section and show two approaches for providing complete and backtrack-free decision support using...

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

    NARCIS (Netherlands)

    Rhijn, A.J. van

    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 contr

  12. Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules

    CERN Document Server

    Bauch, Sebastian; Madsen, Lars Bojer

    2014-01-01

    We present a wave-function based method to solve the time-dependent many-electron Schr\\"odinger equation (TDSE) with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach supplemented by the generalized-active-space (GAS) concept from quantum chemistry. The latter allows for a controllable reduction in the number of configurations in the CI expansion by imposing restrictions on the active orbital space. The method is similar to the recently formulated time-dependent restricted-active-space (TD-RAS) CI method [D. Hochstuhl, and M. Bonitz, Phys. Rev. A 86, 053424 (2012)]. We present details of our implementation and address convergence properties with respect to the active spaces and the associated account of electron correlation in both ground state and excitation scenarios. We apply the TD-GASCI theory to strong-field ionization of polar diatomic molecules and illustrate how the method allows us to uncover a strong correlation-induced shift of ...

  13. The Kto-Skd complex can regulate ptc expression by interacting with Cubitus interruptus (Ci) in the Hedgehog signaling pathway.

    Science.gov (United States)

    Mao, Feifei; Yang, Xiaofeng; Fu, Lin; Lv, Xiangdong; Zhang, Zhao; Wu, Wenqing; Yang, Siqi; Zhou, Zhaocai; Zhang, Lei; Zhao, Yun

    2014-08-08

    The hedgehog (Hh) signaling pathway plays a very important role in metazoan development by controlling pattern formation. Drosophila imaginal discs are subdivided into anterior and posterior compartments that derive from adjacent cell populations. The anterior/posterior (A/P) boundaries, which are critical to maintaining the position of organizers, are established by a complex mechanism involving Hh signaling. Here, we uncover the regulation of ptc in the Hh signaling pathway by two subunits of mediator complex, Kto and Skd, which can also regulate boundary location. Collectively, we provide further evidence that Kto-Skd affects the A/P-axial development of the whole wing disc. Kto can interact with Cubitus interruptus (Ci), bind to the Ci-binding region on ptc promoter, which are both regulated by Hh signals to down-regulate ptc expression. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  14. Symmetry adapted cluster-configuration interaction calculation of the photoelectron spectra of famous biological active steroids

    Science.gov (United States)

    Abyar, Fatemeh; Farrokhpour, Hossein

    2014-11-01

    The photoelectron spectra of some famous steroids, important in biology, were calculated in the gas phase. The selected steroids were 5α-androstane-3,11,17-trione, 4-androstane-3,11,17-trione, cortisol, cortisone, corticosterone, dexamethasone, estradiol and cholesterol. The calculations were performed employing symmetry-adapted cluster/configuration interaction (SAC-CI) method using the 6-311++G(2df,pd) basis set. The population ratios of conformers of each steroid were calculated and used for simulating the photoelectron spectrum of steroid. It was found that more than one conformer contribute to the photoelectron spectra of some steroids. To confirm the calculated photoelectron spectra, they compared with their corresponding experimental spectra. There were no experimental gas phase Hesbnd I photoelectron spectra for some of the steroids of this work in the literature and their calculated spectra can show a part of intrinsic characteristics of this molecules in the gas phase. The canonical molecular orbitals involved in the ionization of each steroid were calculated at the HF/6-311++g(d,p) level of theory. The spectral bands of each steroid were assigned by natural bonding orbital (NBO) calculations. Knowing the electronic structures of steroids helps us to understand their biological activities and find which sites of steroid become active when a modification is performing under a biological pathway.

  15. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Fukuda, Ryoichi, E-mail: fukuda@ims.ac.jp; Ehara, Masahiro [Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585 (Japan); Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto 615-8520 (Japan)

    2015-12-31

    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.

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

    DEFF Research Database (Denmark)

    Houben, Steven

    be distributed, fragmented and used across multiple devices and users. Second, I present a technical infrastructure and four applications that apply the concepts of activity configuration. The infrastructure is a general purpose platform for the design, development and deployment of distributed activitycentric....... In this dissertation, I explore an activity-centric approach to configuration work in distributed interaction. The central goal of this dissertation is to develop and apply concepts and ideas from Activity-Centric Computing to distributed interaction. Using the triangulation approach, I explore these concepts...... on a conceptual, empirical and technological level and present a framework and use cases for designing activitycentric configurations in multi-device information systems. The dissertation presents two major contributions: First, I introduce the term configuration work as an abstract analytical unit that describes...

  18. Analytic variationally optimized internally orthogonalized modified Laguerre orbitals in accurate atomic configuration interaction calculation

    Institute of Scientific and Technical Information of China (English)

    Xiong Zhuang; Bacalis N C

    2006-01-01

    An analytic configuration interaction method based on variationally optimized internally orthogonalized modified Laguerre orbitals is presented. We have developed the corresponding computer code. For application, we study the ls2s 1S isoelectronic sequence from helium to neon, and compare with other methods. By taking into account the Eckart upper-bound theorem, we obtained more accurate and more intuitively understandable results than Hartree-Fock and multi-configuration Hartree-Fock reported results.

  19. Correlation in narrow nanorods: a variational potential-configuration interaction scheme

    Energy Technology Data Exchange (ETDEWEB)

    Planelles, J; Climente, J I; Royo, M; Movilla, J L [Departament de Quimica-Fisica i AnalItica, UJI, Box 224, E-12080 Castello (Spain)], E-mail: josep.planelles@qfa.uji.es

    2009-05-27

    Full configuration interaction calculations for two electrons in narrow semiconductor nanorods are carried out employing different orbital basis sets. It is shown that the usual configurations built from single-particle states cannot yield a correct singlet-triplet energetic order regardless of the basis size, as they miss the correlation energy. Mean-field optimized orbitals partially correct this drawback. A new approach is introduced, based on a simple variational procedure, which yields robust results.

  20. Ci PERMIT

    CERN Multimedia

    Relations with the Host States Service

    1999-01-01

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

  1. 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.

  2. Time-dependent restricted active space Configuration Interaction for the photoionization of many-electron atoms

    CERN Document Server

    Hochstuhl, David

    2012-01-01

    We introduce the time-dependent restricted active space Configuration Interaction method to solve the time-dependent Schr\\"odinger equation for many-electron atoms, and particularly apply it to the treatment of photoionization processes in atoms. The method is presented in a very general formulation and incorporates a wide range of commonly used approximation schemes, like the single-active electron approximation, time-dependent Configuration Interaction with single-excitations, or the time-dependent R-matrix method. We proof the applicability of the method by calculating the photoionization cross sections of Helium and Beryllium.

  3. On the configuration of systems of interacting particle with minimum potential energy per particle

    NARCIS (Netherlands)

    Ventevogel, W.J.; Nijboer, B.R.A.

    1979-01-01

    In continuation of previous work we extend the class of two-body potentials, either repulsive or of generalized Lennard-Jones type, for which it can be proved that among all configurations of an infinite one-dimensional system of interacting particles (with fixed density in the case of repulsive int

  4. Relativistic CI calculations of spectroscopic data for the 2p{sup 6} and 2p{sup 5}3l configurations in Ne-like ions between Mg III and Kr XXVII

    Energy Technology Data Exchange (ETDEWEB)

    Jönsson, P., E-mail: per.jonsson@mah.se [School of Technology, Malmö University, 20506 Malmö (Sweden); Bengtsson, P.; Ekman, J.; Gustafsson, S.; Karlsson, L.B. [School of Technology, Malmö University, 20506 Malmö (Sweden); Gaigalas, G. [Department of Physics, Vilnius Pedagogical University, Studentu 39, LT-08106 Vilnius (Lithuania); Vilnius University, Institute of Theoretical Physics and Astronomy, A. Goštauto 12, LT-01108 Vilnius (Lithuania); Froese Fischer, C. [National Institute of Standards and Technology Gaithersburg, MD 20899-8420 (United States); Kato, D.; Murakami, I.; Sakaue, H.A. [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292 (Japan); Hara, H.; Watanabe, T. [National Astronomical Observatory of Japan, Mitaka, Tokyo 181-8588 (Japan); Nakamura, N. [The University of Electro-Communications, Chofu, Tokyo 182-8585 (Japan); Yamamoto, N. [Chubu University, Kasugai, Aichi 487-8501 (Japan)

    2014-01-15

    Energies, E1, M1, E2, M2 transition rates, oscillator strengths, and lifetimes from relativistic configuration interaction calculations are reported for the states of the 2p{sup 6}, 2p{sup 5}3s, 2p{sup 5}3p, and 2p{sup 5}3d, configurations in all Ne-like ions between Mg III and Kr XXVII. Core–valence and core–core correlation effects are accounted for through single and double excitations to increasing sets of active orbitals. The Breit interaction and leading quantum electrodynamic effects are included as perturbations. The results are compared with experiments and other recent benchmark calculations. In Mg III, Al IV, Si V, P VI, S VII, and Ar IX, for which experimental energies are known to high accuracy, the mean error in the calculated energies is only 0.011%.

  5. 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}.

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

    CERN Document Server

    Thomas, Robert E; Overy, Catherine; Knowles, Peter J; Alavi, Ali; 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 suf...

  7. Accelerating Nuclear Configuration Interaction Calculations through a Preconditioned Block Iterative Eigensolver

    CERN Document Server

    Shao, Meiyue; Yang, Chao; Ng, Esmond G; Maris, Pieter; Vary, James P

    2016-01-01

    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 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 implementation details that are critical to achieving high performance on massively parallel ...

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

    Science.gov (United States)

    Bross, David H.; Parmar, Payal; Peterson, Kirk A.

    2015-11-01

    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 IP3 through IP6.

  9. A deterministic projector configuration interaction approach for the ground state of quantum many-body systems

    CERN Document Server

    Zhang, Tianyuan

    2016-01-01

    In this work we propose a novel approach to solve the Schr\\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach realizes a deterministic version of the full configuration interaction quantum Monte Carlo (FCIQMC) method [Booth, G. H.; Thom, A. J. W.; Alavi, A. J. Chem. Phys. 2009, 131, 054106]. To improve upon the linearized imaginary-time propagator, we develop an optimal projector scheme based on an exponential Chebyshev expansion in the limit of an infinite imaginary time step. After writing the exact projector as a path integral in determinant space, we introduce a path filtering procedure that truncates the size of the determinantal basis and approximates the Hamiltonian. The path filtering procedure is controlled by one real threshold that determines the accuracy of the PCI energy and is not biased towards any determinant. Therefore, the PCI approach can equally well describe static an...

  10. Ab initio calculations in the symplectic no-core configuration interaction framework

    Science.gov (United States)

    McCoy, Anna; Caprio, Mark; Dytrych, Tomas

    2016-09-01

    A major challenge in quantitatively predicting nuclear structure directly from realistic nucleon-nucleon interactions, i.e., ab initio, arises due to an explosion in the dimension of the traditional Slater determinant basis as the number of nucleons and included shells increases. The need for including highly excited configurations arises, in large part, because the kinetic energy induces strong coupling across shells. However, the kinetic energy conserves symplectic symmetry. By combining this symplectic symmetry with the no-core configuration interaction (NCCI) framework, we reduce the size of basis necessary to obtain accurate results for p-shell nuclei. Supported by the US DOE under Grants DE-AC05-06OR23100 and DE-FG02-95ER-40934, and the Czech Science Foundation under Grant No. 16-16772S.

  11. Multireference X-Ray Emission and Absorption Spectroscopy calculations from Monte Carlo Configuration Interaction

    CERN Document Server

    Coe, J P

    2015-01-01

    We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, HCN, CH$_{3}$OH, CH$_{3}$F, HCl and NO using a 6-311G** basis. We also look at carbon monoxide with a stretched geometry and discuss the dependence of its results on the cutoff used. The Monte Carlo configuration interaction results are compared with EOM-CCSD values for X-ray emission and with experiment for X-ray absorption. Oscillator strengths are also computed and we quantify the multireference nature of the wavefunctions to suggest when approaches based on a single reference would be expected to be successful.

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

    CERN Document Server

    Konieczka, Maciej

    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.

  13. 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.

  14. Entanglement and coherence of a three-level atom in Λ configuration interacting with two fields

    Institute of Scientific and Technical Information of China (English)

    Zhang Jian-Song; Xu Jing-Bo

    2009-01-01

    We investigate the entanglement of a three-level atom in A configuration interacting with two quantized field modes by using logarithmic negativity. Then, we study the relationship of the atomic coherence and the entanglement between two fields which are initially prepared in vacuum or thermal states. We find that if the two fields are prepared in thermal states, the atomic coherence can induce the entanglement between two thermal fields. However, there is no coherence-induced entanglement between two vacuum fields.

  15. Relativistic configuration-interaction calculation of $K\\alpha$ transition energies in beryllium-like argon

    CERN Document Server

    Yerokhin, V A; Fritzsche, S

    2014-01-01

    Relativistic configuration-interaction calculations have been performed for the energy levels of the low-lying and core-excited states of beryllium-like argon, Ar$^{14+}$. These calculations include the one-loop QED effects as obtained by two different methods, the screening-potential approach as well as the model QED operator approach. The calculations are supplemented by a systematic estimation of uncertainties of theoretical predictions.

  16. A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques

    Energy Technology Data Exchange (ETDEWEB)

    Feller, David, E-mail: dfeller@owt.com; Peterson, Kirk A. [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States); Davidson, Ernest R. [Department of Chemistry, University of Washington, Seattle, Washington 98195-1700 (United States)

    2014-09-14

    A systematic sequence of configuration interaction and coupled cluster calculations were used to describe selected low-lying singlet and triplet vertically excited states of ethylene with the goal of approaching the all electron, full configuration interaction/complete basis set limit. Included among these is the notoriously difficult, mixed valence/Rydberg {sup 1}B{sub 1u} V state. Techniques included complete active space and iterative natural orbital configuration interaction with large reference spaces which led to variational spaces of 1.8 × 10{sup 9} parameters. Care was taken to avoid unintentionally biasing the results due to the widely recognized sensitivity of the V state to the details of the calculation. The lowest vertical and adiabatic ionization potentials to the {sup 2}B{sub 3u} and {sup 2}B{sub 3} states were also determined. In addition, the heat of formation of twisted ethylene {sup 3}A{sub 1} was obtained from large basis set coupled cluster theory calculations including corrections for core/valence, scalar relativistic and higher order correlation recovery.

  17. Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities

    CERN Document Server

    Coe, J P; Paterson, M J

    2013-01-01

    The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of the nitrogen molecule and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these non-variational quantities may be found to relatively good accuracy when compared with FCI results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug-cc-pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug-cc-pVQZ basis. We compare the MCCI results with full configuration-interaction quantum Monte Carlo [3,4] and `exact' non-relativistic results [3,4]. We show that MCCI could be a useful alternative for the calculati...

  18. Interaction of interstitial atoms and configurational contribution to their thermodynamic activity in V, Nb, and Ta

    Science.gov (United States)

    Blanter, M. S.; Dmitriev, V. V.; Mogutnov, B. M.; Ruban, A. V.

    2017-02-01

    The pairwise interaction energies of O-O and N-N in bcc metals of group VB, which were calculated earlier using first-principles methods, have been employed to analyze the effect of the interatomic interactions on the configurational contribution to the thermodynamic activity. The strong effect of interstitial- interstitial interaction has been shown. The configurational contribution grows in the row (Nb-N) → (V-N) → (Ta-N) → (Nb-O) → (V-O) → (Ta-O), which is caused by a weakening of the mutual attraction of interstitial atoms in these solid solutions. The strong repulsion that characterizes the majority of coordination shells only weakly affects the thermodynamic activity. The character of the temperature dependence of the configurational contribution is defined by the strength of the mutual attraction of the interstitial atoms, i.e., upon strong attraction, the contribution increases with increasing temperature (Nb-N, V-N, Ta-N, and Nb-O) and, upon weak attraction, it decreases (V-O and Ta-O).

  19. Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: a case study of polynuclear transition-metal systems.

    Science.gov (United States)

    Calzado, Carmen J; Maynau, Daniel

    2011-11-21

    We present the evaluation of magnetic terms in a Cu(4)O(4) cubane-like system from truncated CI calculations, as a case study of polynuclear transition-metal complexes. We employ a new excitation selected configuration interaction (EXSCI) method based on the use of local orbitals. Taking advantage of the locality and then of the fact that the interactions vanish when the distance is large, the dimension of the CI is largely reduced. To the best of our knowledge these CI calculations are the largest one performed for polynuclear transition metal systems so far. The results show the presence of two leading ferromagnetic interactions between bridged Cu ions. Also the interactions between the unbridged Cu ions are ferromagnetic, but very weak, in contrast to the experimental data. The nature and amplitude of all the computed interactions are consistent with the relative orientation of the magnetic orbitals in the molecule, and correctly reproduce the susceptibility versus temperature curve. Our results indicate that it is possible to obtain similar fittings with sets of parameters representing different physical effects and put in evidence the drawbacks of the fitting based on oversimplified magnetic models. In this context, the presented computational strategy can be considered as a useful tool to help in the interpretation of the magnetic data and the validation of the magnetic interaction model in the polynuclear magnetic systems.

  20. HYDRODYNAMIC INTERACTION BETWEEN FLNG VESSEL AND LNG CARRIER IN SIDE BY SIDE CONFIGURATION

    Institute of Scientific and Technical Information of China (English)

    ZHAO Wen-hua; YANG Jian-min; HU Zhi-qiang

    2012-01-01

    The Floating Liquefied Natural Gas (FLNG) is a new type of floating platform for the exploitation of stranded offshore oil/gas fields.The side by side configuration for the FLNG vessel and the LNG carrier arranged in parallel is one of the possible choices for the LNG offloading.During the offioading operations,the multiple floating bodies would have very complex responses due to their hydrodynamic interactions.In this study,numerical simulations of multiple floating bodies in close proximity in the side by side offioading configuration are carried out with the time domain coupled analysis code SIMO.Hydrodynamic interactions between the floating bodies and the mechanical coupling effects between the floating bodies and their connection systems are included in the coupled analysis model.To clarify the hydrodynamic effects of the two vessels,numerical simulations under the same environmental condition are also conducted without considering the hydrodynamic interactions,for comparison.It is shown that the hydrodynamic interactions play an important role in the low frequency motion responses of the two vessels,but have little effect on the wave frequency motion responses.In addition,the comparison results also show that the hydrodynamic interactions can affect the loads on the connection systems.

  1. Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

    Institute of Scientific and Technical Information of China (English)

    Yan Bing; Zhang Yu-Juan

    2013-01-01

    The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq+ (q > 2) ions according to the present ab initio calculations.The calculated values for lst-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.

  2. Interactive Configuration of High Performance Renovation of Apartment Buildings by the use of CSP

    DEFF Research Database (Denmark)

    Vareilles, E.; Thuesen, Christian; Falcon, M.

    2013-01-01

    This paper is a prospective study which looks at the possibility of configuring high performance renovation of apartment buildings by the use of constraint satisfaction problem (CSP). This study is one part of a project called CRIBA which aims to industrialize high performance thermal renovation...... of mid-rise (up to seven stories) apartment buildings. The renovation is based on external rectangular panels, always comprising insulation and cladding, and sometimes including, in addition, doors, windows or solar modules. The panels can be fixed directly onto the walls or onto a metal structure around...... the whole building. With the new thermal envelope and equipment, the building must achieve a really low energy performance of 25 kWh=m2=year. A configuration system, based on CSP approaches, will simultaneously enable the interactive definition of the renovation, the associated bill of material (BOM...

  3. Emergence of rotational bands in ab initio no-core configuration interaction calculations

    CERN Document Server

    Caprio, M A; Vary, J P; Smith, R

    2015-01-01

    Rotational bands have been observed to emerge in ab initio no-core configuration interaction (NCCI) calculations for p-shell nuclei, as evidenced by rotational patterns for excitation energies, electromagnetic moments, and electromagnetic transitions. We investigate the ab initio emergence of nuclear rotation in the Be isotopes, focusing on 9Be for illustration, and make use of basis extrapolation methods to obtain ab initio predictions of rotational band parameters for comparison with experiment. We find robust signatures for rotational motion, which reproduce both qualitative and quantitative features of the experimentally observed bands.

  4. Self-interaction in the von Kármán cosmic string street configuration

    Science.gov (United States)

    Carvalho, J.; Furtado, C.; Moraes, F.

    2008-11-01

    We study the problem of electromagnetic self-interaction of line sources in the presence of an array of parallel cosmic strings akin to the von Kármán vortex street configuration. Keeping in mind possible applications in condensed matter physics we consider also a mixed array where both deficit angle and excess angle cosmic strings appear. We obtain explicit expressions for both the electric and magnetic self-energies for the cases studied and demonstrate that these results reproduce the known self-energies in the single-string limit.

  5. Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo

    CERN Document Server

    Shepherd, James J; Thomas, Robert E; Booth, George H; Frenkel, Daan; Alavi, Ali

    2012-01-01

    There has been recent literature discussion on the origin and severity of the `sign problem' in full configuration interaction quantum Monte Carlo (FCIQMC) and its `initiator' adaptation (i-FCIQMC), methods of interest and potential because they allow for exact (FCI) ground-state solutions to be obtained often at a much reduced computational cost. In this study we aim to use a simple order parameter, describing the `sign structure' of the stochastic wavefunction representation, to empirically characterise the fundamentally different collective behaviour of the walker population in both methods.

  6. Leveraging Interaction History for Intelligent Configuration of Multiple Coordinated Views in Visualization Tools

    Energy Technology Data Exchange (ETDEWEB)

    Pachuilo, Andrew R [ORNL; Ragan, Eric [Texas A& M University; Goodall, John R [ORNL

    2016-01-01

    Visualization tools can take advantage of multiple coordinated views to support analysis of large, multidimensional data sets. Effective design of such views and layouts can be challenging, but understanding users analysis strategies can inform design improvements. We outline an approach for intelligent design configuration of visualization tools with multiple coordinated views, and we discuss a proposed software framework to support the approach. The proposed software framework could capture and learn from user interaction data to automate new compositions of views and widgets. Such a framework could reduce the time needed for meta analysis of the visualization use and lead to more effective visualization design.

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

    Science.gov (United States)

    Sundstrom, Eric J.; Head-Gordon, Martin

    2014-03-01

    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 ⟨S2⟩ for the ground and excited states.

  8. 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.

  9. Isotope shifts in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Nazé, C.; Verdebout, S. [Service de Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, Avenue F.D. Roosevelt 50, B 1050 Brussels (Belgium); Rynkun, P.; Gaigalas, G. [Vilnius University, Institute of Theoretical Physics and Astronomy, LT-01108 Vilnius (Lithuania); Godefroid, M., E-mail: mrgodef@ulb.ac.be [Service de Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, Avenue F.D. Roosevelt 50, B 1050 Brussels (Belgium); Jönsson, P. [Group for Materials Science and Applied Mathematics, Malmö University, 205-06 Malmö (Sweden)

    2014-09-15

    Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data, these electronic parameters can be used to determine values of level and transition isotope shifts. The calculation of the electronic parameters is done using first-order perturbation theory with relativistic configuration interaction wavefunctions that account for valence, core–valence, and core–core correlation effects as zero-order functions. Results are compared with experimental and other theoretical values, when available.

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

    Energy Technology Data Exchange (ETDEWEB)

    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/sup 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/sup 1/A' state of SO/sub 2/ with 23,613 configurations to demonstrate methods for the diagonalization of very large matrices on a minicomputer. 6 figures, 6 tables.

  11. 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

  12. Contextual Interactions in Grating Plaid Configurations Are Explained by Natural Image Statistics and Neural Modeling

    Science.gov (United States)

    Ernst, Udo A.; Schiffer, Alina; Persike, Malte; Meinhardt, Günter

    2016-01-01

    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 2 × 2 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 at larger

  13. Shell-model configuration-interaction description of quadrupole collectivity in Te isotopes

    Science.gov (United States)

    Qi, Chong

    2016-09-01

    Systematic calculations on the spectroscopy and transition properties of even-even Te isotopes are carried out by using the large-scale shell-model configuration-interaction approach with a realistic interaction. These nuclei are of particular interest since their yrast spectra show a vibrational-like equally spaced pattern whereas the few known E 2 transitions show rotational-like behavior. This cannot be explained by available collective models. My calculations reproduce well the equally spaced spectra of those isotopes as well as the constant behavior for the B (E 2 ) values of 114Te. The calculated B (E 2 ) values of neutron-deficient and heavier Te isotopes show contrasting different behaviors along the yrast line. The B (E 2 ) of light isotopes can exhibit a nearly constant behavior up to high spins. It is shown that this is related to the enhanced neutron-proton correlation when approaching N =50 .

  14. 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.

  15. 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.

  16. Modeling multivalent ligand-receptor interactions with steric constraints on configurations of cell surface receptor aggregates

    Energy Technology Data Exchange (ETDEWEB)

    Monine, Michael [Los Alamos National Laboratory; Posner, Richard [TRANSLATION GENOMICS RESAEARCH INSTITUTE; Savage, Paul [BYU; Faeder, James [UNIV OF PITTSBURGH; Hlavacek, William S [UNM

    2008-01-01

    Signal transduction generally involves multivalent protein-protein interactions, which can produce various protein complexes and post-translational modifications. The reaction networks that characterize these interactions tend to be so large as to challenge conventional simulation procedures. To address this challenge, a kinetic Monte Carlo (KMC) method has been developed that can take advantage of a model specification in terms of reaction rules for molecular interactions. A set of rules implicitly defines the reactions that can occur as a result of the interactions represented by the rules. With the rule-based KMC method, explicit generation of the underlying chemical reaction network implied by rules is avoided. Here, we apply and extend this method to characterize the interactions of a trivalent ligand with a bivalent cell-surface receptor. This system is also studied experimentally. We consider the following kinetic models: an equivalent-site model, an extension of this model, which takes into account steric constraints on the configurations of receptor aggregates, and finally, a model that accounts for cyclic receptor aggregates. Simulation results for the equivalent-site model are consistent with an equilibrium continuum model. Using these models, we investigate the effects of steric constraints and the formation of cyclic aggregates on the kinetics and equilibria of small and large aggregate formation and the percolation phase transition that occurs in this system.

  17. Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory

    CERN Document Server

    Coe, J P; 10.1063/1.4767436

    2013-01-01

    Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals from MP2 and QCISD in MCCI calculations of single-point energies. The efficiency and accuracy of approximate natural orbitals in MCCI potential curve calculations for the double hydrogen dissociation of water, the dissociation of carbon monoxide and the dissociation of the nitrogen molecule are then considered in comparison with standard MCCI when using full configuration interaction as a benchmark. We also use the method to produce a potential curve for water in an aug-cc-pVTZ basis. A new way to quantify the accuracy of a potential curve is put forward that takes into account all of the points and that the curve can be shifted by a constant. We adapt a second-order perturbation scheme to work with MCCI (MCCIPT2) and improve the efficiency of the removal of duplicate states i...

  18. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.

    Science.gov (United States)

    Van Raemdonck, Mario; Alcoba, Diego R; Poelmans, Ward; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Van Neck, Dimitri; Bultinck, Patrick

    2015-09-14

    A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation.

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

    Science.gov (United States)

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

    2015-08-07

    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. Time-dependent configuration-interaction calculations of laser-driven dynamics in presence of dissipation.

    Science.gov (United States)

    Tremblay, Jean Christophe; Klamroth, Tillmann; Saalfrank, Peter

    2008-08-28

    Correlated, multielectron dynamics of "open" electronic systems within the fixed-nuclei approximation are treated here within explicitly time-dependent configuration-interaction schemes. Specifically, we present simulations of laser-pulse driven excitations of selected electronic states of LiCN in the presence of energy and phase relaxation. The evolution of the system is studied using open-system density matrix theory, which embeds naturally in the time-dependent configuration-interaction singles (doubles) formalism. Different models for dissipation based on the Lindblad semigroup formalism are presented. These models give rise to lifetimes for energy relaxation ranging from a few hundreds of femtoseconds to several nanoseconds. Pure dephasing is treated using a Kossakowski-like Gaussian model, proceeding on similar time scales. The pulse lengths employed range from very short (tens of femtoseconds) to very long (several nanoseconds). To make long-time propagations tractable, the quasiresonant approximation is used. The results show that despite the loss of efficiency, selective dipole switching can still be achieved in the presence of dissipation when using appropriately designed laser pulses.

  1. Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction

    CERN Document Server

    Coe, J P

    2014-01-01

    We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We apply the approach to small systems that can generally be compared with full configuration interaction (FCI) results. We consider hydrogen fluoride with a 6-31g basis and then look at results, including frequency dependent properties, in an aug-cc-pVDZ basis. We extend one calculation beyond FCI by using an aug-cc-pVTZ basis. The properties of an H$_{4}$ molecule with multireference character are calculated in an aug-cc-pVDZ basis. We then investigate this method on a strongly multireference system with a larger FCI space by modelling the properties of carbon monoxide with a stretched geometry. The behavior of the approach with increasing basis size is considered by calculating results for the neon atom using aug-cc-pVDZ to aug-cc-pVQZ. We finally test if the unusual change...

  2. Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction.

    Science.gov (United States)

    Coe, J P; Paterson, M J

    2014-09-28

    We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We apply the approach to small systems that can generally be compared with full configuration interaction (FCI) results. We consider hydrogen fluoride with a 6-31g basis and then look at results, including frequency dependent properties, in an aug-cc-pVDZ basis. We extend one calculation beyond FCI by using an aug-cc-pVTZ basis. The properties of an H4 molecule with multireference character are calculated in an aug-cc-pVDZ basis. We then investigate this method on a strongly multireference system with a larger FCI space by modelling the properties of carbon monoxide with a stretched geometry. The behavior of the approach with increasing basis size is considered by calculating results for the neon atom using aug-cc-pVDZ to aug-cc-pVQZ. We finally test if the unusual change in polarizability between the first two states of molecular oxygen can be reproduced by this method in a 6-31g basis.

  3. Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction

    Energy Technology Data Exchange (ETDEWEB)

    Coe, J. P.; Paterson, M. J., E-mail: M.J.Paterson@hw.ac.uk [Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom)

    2014-09-28

    We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We apply the approach to small systems that can generally be compared with full configuration interaction (FCI) results. We consider hydrogen fluoride with a 6-31g basis and then look at results, including frequency dependent properties, in an aug-cc-pVDZ basis. We extend one calculation beyond FCI by using an aug-cc-pVTZ basis. The properties of an H{sub 4} molecule with multireference character are calculated in an aug-cc-pVDZ basis. We then investigate this method on a strongly multireference system with a larger FCI space by modelling the properties of carbon monoxide with a stretched geometry. The behavior of the approach with increasing basis size is considered by calculating results for the neon atom using aug-cc-pVDZ to aug-cc-pVQZ. We finally test if the unusual change in polarizability between the first two states of molecular oxygen can be reproduced by this method in a 6-31g basis.

  4. Active MgO-SiO2 hybrid material for organic dye removal: A mechanism and interaction study of the adsorption of C.I. Acid Blue 29 and C.I. Basic Blue 9.

    Science.gov (United States)

    Ciesielczyk, Filip; Bartczak, Przemysław; Zdarta, Jakub; Jesionowski, Teofil

    2017-08-30

    A comparative analysis was performed concerning the removal of two different organic dyes from model aqueous solution using an inorganic oxide adsorbent. The key element of the study concerns evaluation of the influence of the dyes' structure and their acid-base character on the efficiency of the adsorption process. The selection of sorbent material for this research - an MgO-SiO2 oxide system synthesized via a modified sol-gel route - is also not without significance. The relatively high porous structure parameters of this material (ABET = 642 m(2)/g, Vp = 1.11 mL and Sp = 9.8 nm) are a result of the proposed methodology for its synthesis. Both organic dyes (C.I. Acid Blue 29 and C.I. Basic Blue 9) were subjected to typical batch adsorption tests, including investigation of such process parameters as time, initial adsorbate concentration, adsorbent dose, pH and temperature. An attempt was also made to estimate the sorption capacity of the oxide material with respect to the analyzed organic dyes. To achieve the objectives of the research - determine the efficiency of adsorption - it was important to perform a thorough physicochemical analysis of the adsorbents (e.g. FTIR, elemental analysis and porous structure parameters). The results confirmed the significantly higher affinity of the basic dye to the oxide adsorbents compared with the acidic dye. The regeneration tests, which indirectly determine the nature of the adsorbent/adsorbate interactions, provide further evidence for this finding. On this basis, a probable mechanism of dyes adsorption on the MgO-SiO2 oxide adsorbent was proposed. Copyright © 2017 Elsevier Ltd. All rights reserved.

  5. Configuration interaction studies on the spectroscopic properties of PbO including spin orbit coupling

    Institute of Scientific and Technical Information of China (English)

    罗旺; 李瑞; 盖志强; 艾瑞波; 张宏民; 张晓美; 闫冰

    2016-01-01

    Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin–orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18Λ-S states correlated to the lowest dissociation limit (Pb (3Pg)+O(3Pg)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm−1, for instance, X1Σ+, 13Σ+, and 13Σ−, and their spin–orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X1Σ+and 13Σ+are consistent with the previous experimental results. The transition dipole moments from 11Π, 21Π, and 21Σ+to X1Σ+and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 11Π, 21Π, and 21Σ+states are evaluated.

  6. Configuration interaction studies on the spectroscopic properties of PbO including spin-orbit coupling

    Science.gov (United States)

    Wang, Luo; Rui, Li; Zhiqiang, Gai; RuiBo, Ai; Hongmin, Zhang; Xiaomei, Zhang; Bing, Yan

    2016-07-01

    Lead oxide (PbO), which plays the key roles in a range of research fields, has received a great deal of attention. Owing to the large density of electronic states and heavy atom Pb including in PbO, the excited states of the molecule have not been well studied. In this work, high level multireference configuration interaction calculations on the low-lying states of PbO have been carried out by utilizing the relativistic effective core potential. The effects of the core-valence correlation correction, the Davidson modification, and the spin-orbital coupling on the electronic structure of the PbO molecule are estimated. The potential energy curves of 18 Λ-S states correlated to the lowest dissociation limit (Pb (3Pg) + O(3Pg)) are reported. The calculated spectroscopic parameters of the electronic states below 30000 cm-1, for instance, X1Σ+, 13Σ+, and 13Σ-, and their spin-orbit coupling interaction, are compared with the experimental results, and good agreements are derived. The dipole moments of the 18 Λ-S states are computed with the configuration interaction method, and the calculated dipole moments of X1Σ+ and 13Σ+ are consistent with the previous experimental results. The transition dipole moments from 11Π, 21Π, and 21Σ+ to X1Σ+ and other singlet excited states are estimated. The radiative lifetime of several low-lying vibrational levels of 11Π, 21Π, and 21Σ+ states are evaluated. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404180 and 11574114), the Natural Science Foundation of Heilongjiang Province, China (Grant No. A2015010), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province, China (Grant No. UNPYSCT-2015095), and the Natural Science Foundation of Jilin Province, China (Grant No. 20150101003JC).

  7. A Structured Mesh Euler and Interactive Boundary Layer Method for Wing/Body Configurations

    Institute of Scientific and Technical Information of China (English)

    Li Jie; Zhou Zhou

    2008-01-01

    To compute transonic flows over a complex 3D aircraft configuration, a viscous/inviscid interaction method is developed by coupling an integral boundary-layer solver with an Eluer solver in a "semi-inverse" manner. For the turbulent bonndary-layer, an integral method using Green's lag equation is coupled with the outer inviscid flow. A blowing velocity approach is used to simulate the displacement effects of the boundary layer. To predict the aerodynamic drag, it is developed a numerical technique called far-field method that is based on the momentum theorem, in which the total drag is divided into three component drags, i.e. viscous, induced and wave-formed. Consequently, it can provide more physical insight into the drag sources than the oflen-used surface integral technique.The drag decomposition can be achieved with help of the second law of thermodynamics, which implies that entropy increases and total pressure decreases only across shock wave along a streamline of an inviscid non-isentropic flow. This method has been applied to the DLR-F4 wing/body configuration showing results in good agreement with the wind tunnel data.

  8. Balancing accuracy and efficiency in selecting vibrational configuration interaction basis states using vibrational perturbation theory

    Science.gov (United States)

    Sibaev, Marat; Crittenden, Deborah L.

    2016-08-01

    This work describes the benchmarking of a vibrational configuration interaction (VCI) algorithm that combines the favourable computational scaling of VPT2 with the algorithmic robustness of VCI, in which VCI basis states are selected according to the magnitude of their contribution to the VPT2 energy, for the ground state and fundamental excited states. Particularly novel aspects of this work include: expanding the potential to 6th order in normal mode coordinates, using a double-iterative procedure in which configuration selection and VCI wavefunction updates are performed iteratively (micro-iterations) over a range of screening threshold values (macro-iterations), and characterisation of computational resource requirements as a function of molecular size. Computational costs may be further reduced by a priori truncation of the VCI wavefunction according to maximum extent of mode coupling, along with discarding negligible force constants and VCI matrix elements, and formulating the wavefunction in a harmonic oscillator product basis to enable efficient evaluation of VCI matrix elements. Combining these strategies, we define a series of screening procedures that scale as O ( Nmode 6 ) - O ( Nmode 9 ) in run time and O ( Nmode 6 ) - O ( Nmode 7 ) in memory, depending on the desired level of accuracy. Our open-source code is freely available for download from http://www.sourceforge.net/projects/pyvci-vpt2.

  9. EFFECTS OF NH4CI ON THE INTERACTION BETWEEN POLY(ETHYLENE OXIDE)AND IONIC SURFACTANTS IN AQUEOUS SOLUTIONS

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The interaction of poly(ethylene oxide)(PEO)with the ionic surfactants,sodium dodecylsulfate(SDS)and cetyltrimethylammonium chloride(CTAC)respectively,in aqueous solutions containing a certain concentration of NH4Cl,is studied by the viscosity measurement.It has been found that the ion-dipole interaction between PEO and ionic surfactants is changed considerably by the organic salt.For anionic surfactant of SDS,the addition of NH4Cl into solution strengthens the interaction between PEO and the headgroup of SDS.On the other hand,for cationic surfactant of CTAC,the interaction between PEO and the headgroup of CTAC is screened significantly by NH4Cl dissolved in solution.These findings may potentially be attributed to the negative property of the oxygen group of the PEO chain.In the presence of NH4Cl,the cationic ions of the organic salt bind to the oxygen group of the PEO chain so that PEO can be referred to as a pseudopolyelectrolyte in solution.

  10. No-core configuration-interaction model for the isospin- and angular-momentum-projected states

    CERN Document Server

    Satula, W; Dobaczewski, J; Konieczka, M

    2016-01-01

    [Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference level allows for restoring symmetries and, in turn, for calculating transition rates. [Purpose] We propose a new no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. [Methods] The method is based on solving the Hill-Wheeler-Griffin equation within a model space built of linearly-dependent states having good angular momentum and properly treated isobaric spin. The states are generated by means of the isospin and angular-momentum projection applied to a set of low-lying (multi)particle-(multi)h...

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

    Science.gov (United States)

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

    2015-10-01

    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.

  12. Helical configurations of elastic rods in the presence of a long-range interaction potential

    Energy Technology Data Exchange (ETDEWEB)

    De Lillo, S; Lupo, G; Sommacal, M, E-mail: Matteo.Sommacal@pg.infn.i [Dipartimento di Matematica e Informatica and INSTM-Village, Universita degli Studi di Perugia, Via Vanvitelli 1, 06123 Perugia (Italy)

    2010-02-26

    Recently, the integrability of the stationary Kirchhoff equations describing an elastic rod folded in the shape of a circular helix was proven. In this paper we explicitly work out the solutions to the stationary Kirchhoff equations in the presence of a long-range potential which describes the average constant force due to a Morse-type interaction acting among the points of the rod. The average constant force results to be parallel to the normal vector to the central line of the folded rod; this condition remarkably permits to preserve the integrability (indeed the solvability) of the corresponding Kirchhoff equations if the elastic rod features constant or periodic stiffnesses and vanishing intrinsic twist. Furthermore, we discuss the elastic energy density with respect to the radius and pitch of the helix, showing the existence of stationary points, namely stable and unstable configurations, for plausible choices of the featured parameters corresponding to a real bio-polymer.

  13. Helical configurations of elastic rods in the presence of a long-range interaction potential

    Science.gov (United States)

    De Lillo, S.; Lupo, G.; Sommacal, M.

    2010-02-01

    Recently, the integrability of the stationary Kirchhoff equations describing an elastic rod folded in the shape of a circular helix was proven. In this paper we explicitly work out the solutions to the stationary Kirchhoff equations in the presence of a long-range potential which describes the average constant force due to a Morse-type interaction acting among the points of the rod. The average constant force results to be parallel to the normal vector to the central line of the folded rod; this condition remarkably permits to preserve the integrability (indeed the solvability) of the corresponding Kirchhoff equations if the elastic rod features constant or periodic stiffnesses and vanishing intrinsic twist. Furthermore, we discuss the elastic energy density with respect to the radius and pitch of the helix, showing the existence of stationary points, namely stable and unstable configurations, for plausible choices of the featured parameters corresponding to a real bio-polymer.

  14. Optical Gaussian beam interaction with one-dimensional thermal wave in the Raman-Nath configuration.

    Science.gov (United States)

    Bukowski, Roman J

    2009-03-01

    Optical Gaussian beam interaction with a one-dimensional temperature field in the form of a thermal wave in the Raman-Nath configuration is analyzed. For the description of the Gaussian beam propagation through the nonstationary temperature field the complex geometric optics method was used. The influence of the refractive coefficient modulation by thermal wave on the complex ray phase, path, and amplitude was taken into account. It was assumed that for detection of the modulated Gaussian beam parameters two types of detector can be used: quadrant photodiodes or centroidal photodiodes. The influence of such parameters as the size and position of the Gaussian beam waist, the laser-screen (detector) distance, the thermal wave beam position and width, as well as thermal wave frequency and the distance between the probing optical beam axis and source of thermal waves on the so-called normal signal was taken into account.

  15. Surprising electronic structure of the BeH- dimer: a full-configuration-interaction study.

    Science.gov (United States)

    Verdicchio, Marco; Bendazzoli, Gian Luigi; Evangelisti, Stefano; Leininger, Thierry

    2013-01-10

    The electronic structure of the beryllium hydride anion, BeH(-), was investigated at valence full-configuration-interaction (FCI) level, using large cc-pV6Z basis sets. It appears that there is a deep change of the wave function nature as a function of the internuclear distance: the ion structure goes from a weakly bonded Be···H(-) complex, at long distance, to a rather strongly bonded system (more than 2 eV) at short distance, having a (:Be-H)(-) Lewis structure. In this case, it is the beryllium atom that formally bears the negative charge, a surprising result in view of the fact that it is the hydrogen atom that has a larger electronegativity. Even more surprisingly, at very short distances the average position of the total electronic charge is close to the beryllium atom but on the opposite side with respect to the hydrogen position.

  16. Calculation of photoelectron spectra within the time-dependent configuration interaction singles scheme

    CERN Document Server

    Karamatskou, Antonia; Chen, Yi-Jen; Santra, Robin

    2014-01-01

    We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses the detection of the photoelectron poses a computational challenge because propagating the outgoing photoelectron wavepacket requires large grid sizes. Two different methods which allow for the extraction of the asymptotic photoelectron momentum are compared regarding their methodological and computational performance. The first method follows the scheme of Tong et al. \\cite{tong} where the photoelectron wavefunction is absorbed by a real splitting function. The second method after Tao and Scrinzi \\cite{scrinzi} measures the flux of the electron wavepacket through a surface at a fixed radius. With both methods the full angle- and energy-resolved photoelectron spectrum is obtained. Combined with the TDCIS scheme it is possible to analyze the dynamics of the outgoing electron i...

  17. Assessment of Multireference Approaches to Explicitly Correlated Full Configuration Interaction Quantum Monte Carlo

    CERN Document Server

    Kersten, Jennifer; Alavi, Ali

    2016-01-01

    The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schr\\"odinger equation within a finite orbital basis set, without relying on an expansion about a reference state. However, a drawback to the approach is that being based on an expansion of Slater determinants, the FCIQMC method suffers from a basis set incompleteness error that decays very slowly with the size of the employed single particle basis. The FCIQMC results obtained in a small basis set can be improved significantly with explicitly correlated techniques. Here, we present a study that assesses and compares two contrasting `universal' explicitly correlated approaches that fit into the FCIQMC framework; the $[2]_{R12}$ method of Valeev {\\em et al.}, and the explicitly correlated canonical transcorrelation approach of Yanai {\\em et al}. The former is an {\\em a posteriori} internally-contracted perturbative approach, while the latter transforms the Hamiltonian prior to...

  18. Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo.

    Science.gov (United States)

    Booth, George H; Chan, Garnet Kin-Lic

    2012-11-21

    In this communication, we propose a method for obtaining isolated excited states within the full configuration interaction quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states and requires no uncontrolled approximations. In contrast with most previous methods to extract excited state information from quantum Monte Carlo methods, this results from a modification to the underlying propagator, and does not require explicit orthogonalization, analytic continuation, transient estimators, or restriction of the Hilbert space via a trial wavefunction. Furthermore, we show that the propagator can directly yield frequency-domain correlation functions and spectral functions such as the density of states which are difficult to obtain within a traditional quantum Monte Carlo framework. We demonstrate this approach with pilot applications to the neon atom and beryllium dimer.

  19. An explicitly correlated approach to basis set incompleteness in Full Configuration Interaction Quantum Monte Carlo

    CERN Document Server

    Booth, George H; Alavi, Ali; Tew, David P

    2012-01-01

    By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set correlation energy, within small and systematically improvable errorbars. However, the weakly exponential scaling with basis size makes converging the energy with respect to basis set costly and in larger systems, impossible. To ameliorate these basis set issues, here we use perturbation theory to couple the FCIQMC wave function to an explicitly correlated strongly orthogonal basis of geminals, following the [2]_{\\textrm{R12}} approach of Valeev {\\em et al.}. The required one- and two-particle density matrices are computed on-the-fly during the FCIQMC dynamic, using a sampling procedure which incurs relatively little additional computation expense. The F12 energy corrections are shown to converge rapidly as a function of sampling, both in imaginary time, and number of walke...

  20. Design of a digital interactive configuration, flexible and inexpensive, for monitoring the movements of people in real time

    Directory of Open Access Journals (Sweden)

    Enrico Costa

    2014-12-01

    Full Text Available We aim to introduce here the idea and the first results of a still ongoing research regarding the setup of a flexible and inexpensive digital interactive configuration, which has the goal of tracking the position and routes of a certain amount of subjects inside a medium or large closed space. The configuration appears to be adequate especially for the monitoring of museums spaces, exhibitions and showrooms.

  1. Accelerating Convergence by Change of Basis for No-Core Configuration Interaction Calculations

    Science.gov (United States)

    Flores, Abraham R.; Caprio, Mark A.; Constantinou, Chrysovalantis

    2016-09-01

    Ab initio no-core configuration interaction (NCCI) calculations attempt to describe the structure of nuclei using realistic internucleon interactions. However, we can only describe these many-body systems within the limits of our computational power. As the number of nucleons increases, the calculations require more memory and processing power to reach convergence. Being able to accelerate convergence is crucial in extending the reach of NCCI calculations. Convergence can be obtained through a change of basis, for which we need to compute the overlaps of the radial functions for the new basis with those for the old basis. A large number of overlaps must be computed in order to accurately transform the many-body problem. Using alternative bases also requires the calculation of the one-body matrix elements for operators such as r2 and p2 in the new basis. We report a computer code that uses cubic spline interpolation to compute radial overlaps and radial integrals. This code facilitates using new bases to accelerate the convergence of NCCI calculations. Supported by the US NSF under Grant NSF-PHY05-52843 the US DOE under Grant DE-FG02-95ER-40934.

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

    Science.gov (United States)

    Van de Wiele, Ben; Fin, Samuele; Pancaldi, Matteo; Vavassori, Paolo; Sarella, Anandakumar; Bisero, Diego

    2016-05-01

    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.

  3. 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.

  4. 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

  5. A method to fast determine the coupling coefficients in CI calculation

    Institute of Scientific and Technical Information of China (English)

    甘正汀; 苏克和; 王育邠; 文振翼

    1999-01-01

    A new algorithm for evaluating the coupling coefficients and the addresses of molecular integrals in configuration interaction (CI) calculations is presented, which leads to an improved CI calculation program CGUGA. The validity and efficiency of the new code are compared with other programs, such as MELD and GAUSSIAN-94.

  6. The ionic states of difluoromethane: A reappraisal of the low energy photoelectron spectrum including ab initio configuration interaction computations

    Science.gov (United States)

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

    2017-08-01

    A new synchrotron-based study of the photoelectron spectrum (PES) of difluoromethane is interpreted by an ab initio analysis of the ionic states, which includes Franck-Condon (FC) factors. Double differentiation of the spectrum leads to significant spectral sharpening; the vibrational structure observed is now measured with greater accuracy than in previous studies. Several electronic structure methods are used, including equation of motion coupled cluster calculations with single and double excitations (EOM-CCSD), its ionization potential variant EOM-IP-CCSD, 4th order Møller-Plesset perturbation theory (MP4SDQ) configuration interaction (CI), and complete active space self-consistent-field (CASSCF) methods. The adiabatic ionization energies (AIEs) confirm the assignments as band I, one state 12B1 (12.671 eV); band II, three states, 12B2 (14.259) overlap. The apparent lack of a vibrational structure attributable to both the 12A1 and 22A1 states in the PES arises from line broadening with the preceding states 12B2 and 22B2, respectively. Although these 2A1 states clearly overlap with their adjacent higher IE, some vibrational structure is observed on the higher IE. The effects of vibronic coupling are evident since the observed structure does not fit closely with the calculated Born-Oppenheimer FC profiles. Correlation of the lowest group of four AIEs in the PES of other members of the CH2X2 group, where X = F, Cl, Br, and I, clearly indicate these effects are more general.

  7. Redetermined structure, inter-molecular inter-actions and absolute configuration of royleanone.

    Science.gov (United States)

    Fun, Hoong-Kun; Chantrapromma, Suchada; Salae, Abdul Wahab; Razak, Ibrahim Abdul; Karalai, Chatchanok

    2011-05-01

    The structure of the title diterpenoid, C(20)H(28)O(3), {systematic name: (4bS,8aS)-3-hy-droxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenanthrene-1,4-dione} is confirmed [Eugster et al. (1993 ▶). Private communication (refcode HACGUN). CCDC, Union Road, Cambridge] and its packing is now described. Its absolute structure was established by refinement against data collected with Cu radiation: the two stereogenic centres both have S configurations. One cyclo-hexane ring adopts a chair conformation whereas the other cyclo-hexane ring is in a half-chair conformation and the benzoquinone ring is slightly twisted. An intra-molecular O-H⋯O hydrogen bond generates an S(5) ring motif. In the crystal, mol-ecules are linked into chains along [010] by O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions. The packing also features C⋯O [3.131 (3) Å] short contacts.

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

    CERN Document Server

    Blunt, N S; 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, while the excited states follow a similar sub-linear scaling of computational effort with system size to converge. As a first application we consider the carbon dimer in basis sets up to quadruple-zeta quality, and compare to exis...

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

    CERN Document Server

    Suo, Bingbing; Han, Huixian

    2014-01-01

    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 states for four spin-orbit components 1/2, 3/2, 5/2, and 7/2 are calculated intensively to clarify the ground state of IrO. Our calculation suggests that the ground state is of 1/2 spin-orbit component, which is highly mixed with $^4\\Sigma^-$ and $^2\\Pi$ states in $\\Lambda-S$ notation. The two low-lying states of the 5/2 and 7/2 spin-orbit components are nearly degenerate with the ground state and locate only 234 and 260 cm$^{-1}$ above, respectively. The equilibrium bond length 1.712 \\AA \\ and harmonic vibrational frequency 903 cm$^{-1}$ of the 5/2 spin-orbit component are close to the experimental measurement of 1.724 \\AA \\ and 909 cm$^{-1}$, which suggests the 5/2 state should be the low-lying state contributed to spectra in experimental study. Moreover, the electronic states that give rise to the observed trans...

  10. Stability of resonant configurations during the migration of planets and constraints on disk-planet interactions

    CERN Document Server

    Delisle, J -B; Laskar, J

    2015-01-01

    We study the stability of mean-motion resonances (MMR) between two planets during their migration in a protoplanetary disk. We use an analytical model of resonances, and describe the effect of the disk by a migration timescale (T_{m,i}) and an eccentricity damping timescale (T_{e,i}) for each planet (i=1,2 respectively for the inner and outer planet). We show that the resonant configuration is stable if T_{e,1}/T_{e,2} > (e_1/e_2)^2. This general result can be used to put constraints on specific models of disk-planet interactions. For instance, using classical prescriptions for type I migration, we show that when the angular momentum deficit (AMD) of the inner orbit is larger than the outer's orbit AMD, resonant systems must have a locally inverted disk density profile to stay locked in resonance during the migration. This inversion is very untypical of type I migration and our criterion can thus provide an evidence against classical type I migration. That is indeed the case for the Jupiter-mass resonant syst...

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

    Science.gov (United States)

    Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta

    2016-07-01

    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 Cr2 molecule. We demonstrate for systems like Cr2 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 C2.

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

    CERN Document Server

    Wang, H; Kühn, O

    2016-01-01

    Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic time scales. 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 time scale. 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$\\rightarrow$3d) excited states of a prototypical Fe(II) complex. This process occurs on a time scale, which is faster than that of Auger decay ($\\sim$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 cont...

  13. Investigation of challenging spin systems using Monte Carlo configuration interaction and the density matrix renormalization group.

    Science.gov (United States)

    Coe, Jeremy P; Almeida, Nuno M S; Paterson, Martin J

    2017-09-02

    We investigate if a range of challenging spin systems can be described sufficiently well using Monte Carlo configuration interaction (MCCI) and the density matrix renormalization group (DMRG) in a way that heads toward a more "black box" approach. Experimental results and other computational methods are used for comparison. The gap between the lowest doublet and quartet state of methylidyne (CH) is first considered. We then look at a range of first-row transition metal monocarbonyls: MCO when M is titanium, vanadium, chromium, or manganese. For these MCO systems we also employ partially spin restricted open-shell coupled-cluster (RCCSD). We finally investigate the high-spin low-lying states of the iron dimer, its cation and its anion. The multireference character of these molecules is also considered. We find that these systems can be computationally challenging with close low-lying states and often multireference character. For this more straightforward application and for the basis sets considered, we generally find qualitative agreement between DMRG and MCCI. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. State-averaged Monte Carlo configuration interaction applied to electronically excited states

    CERN Document Server

    Coe, J P

    2014-01-01

    We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with the ground state, can be accurately reproduced using a small fraction of the FCI space. A recently introduced error measure for potential curves [J. P. Coe and M. J. Paterson, J. Chem. Phys., 137, 204108 (2012)] is shown to also be a fair approach when considering potential curves for multiple states. We demonstrate that potential curves for LiF using SA-MCCI agree well with the FCI results and the avoided crossing occurs correctly. The seam of conical intersections for CH$_{2}$ found by Yarkony [J. Chem. Phys., 104, 2932 (1996)] is used as a test for SA-MCCI and we compare potential curves from SA-MCCI with FCI results for this system for the first three triplet states. We then demonstrate the improvement from using SA-MCCI on the dipole of the $2$ $^{1}A_{1}$ state of carbo...

  15. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H.; Guest, Martyn F

    2003-07-01

    The gas-phase VUV absorption spectrum of pyrazole, which we reported recently, has been further assigned in the light of multi-reference multi-root CI calculations, using basis sets of varying size up to quadruple zeta quality, and containing both valence and Rydberg type functions. A very intense VUV band centred near 7.8 eV appears to arise from the summation of three calculated bands of {pi}{pi}* character, of which the first and third are the most intense. The window resonance near the band maximum is ascribed to mutual annihilation of a Rydberg state and valence state, and a probable assignment is discussed. The electron energy loss (EEL) spectrum also obtained previously, showed low-lying triplet states at about 3.9 and 5.1 eV, respectively; the present computations suggest that two triplet ({sup 3}{pi}{pi}*) states lie within the 3.9 eV band, and identifies the species involved. The assignment of the UV-photoelectron spectrum has been reconsidered, but the identity of the first three IPs as {pi}{sub 3}<{pi}{sub 2}CI study, which give predictive values for the onset of such excitations. The highest pair of occupied orbitals ({pi}{sub 3} and {pi}{sub 2}) both interact strongly with the lowest pair of valence VMOs ({pi}{sub 4}* and {pi}{sub 5}*) leading to a wide variety of valence states, and as such the molecule behaves much more like a system with degenerate pairs of {pi}-MOs. Evidence is presented that (short lived) anions formed by electron impact are in fact {sup 2}{sigma} ({sup 2}A{sup '}) rather than {sup 2}{pi}({sup 2}A''), and that this is likely to be true for the related anions of pyrrole, furan

  16. 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.

  17. Calculations for electron-impact ionization of beryllium in the method of interacting configurations in the complex number representation

    CERN Document Server

    Simulik, V M; Tymchyk, R V

    2016-01-01

    The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the electron-impact ionization of this atom are investigated. The energies and the widths of the lowest autoionizing states of Be atom are calculated.

  18. Scaled Second Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods

    Energy Technology Data Exchange (ETDEWEB)

    Rhee, Young Min; Head-Gordon, Martin

    2007-02-01

    Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state analogs of ground state scaled second order Moeller-Plesset (MP2) methods. The first approach employs two parameters to scale the two spin components of the direct term of CIS(D), starting from the two-parameter spin-component scaled (SCS) MP2 ground state, and is termed SCS-CIS(D). An efficient resolution-of-the-identity (RI) implementation of this approach is described. The second approach employs a single parameter to scale only the opposite-spin direct term of CIS(D), starting from the one-parameter scaled opposite spin (SOS) MP2 ground state, and is called SOS-CIS(D). By utilizing auxiliary basis expansions and a Laplace transform, a fourth order algorithm for SOS-CIS(D) is described and implemented. The parameters describing SCS-CIS(D) and SOS-CIS(D) are optimized based on a training set including valence excitations of various organic molecules and Rydberg transitions of water and ammonia, and they significantly improve upon CIS(D) itself. The accuracy of the two methods is found to be comparable. This arises from a strong correlation between the same-spin and opposite-spin portions of the excitation energy terms. The methods are successfully applied to the zincbacteriochlorin-bacteriochlorin charge transfer transition, for which time-dependent density functional theory, with presently available exchange-correlation functionals, is known to fail. The methods are also successfully applied to describe various electronic transitions outside of the training set. The efficiency of SOS-CIS(D) and the auxiliary basis implementation of CIS(D) and SCS-CIS(D) are confirmed with a series of timing tests.

  19. No-core configuration-interaction model for the isospin- and angular-momentum-projected states

    Science.gov (United States)

    Satuła, W.; Båczyk, P.; Dobaczewski, J.; Konieczka, M.

    2016-08-01

    Background: Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multireference level allows for restoring symmetries and, in turn, for calculating transition rates. Purpose: We propose a new variant of the no-core-configuration-interaction (NCCI) model treating properly isospin and rotational symmetries. The model is applicable to any nucleus irrespective of its mass and neutron- and proton-number parity. It properly includes polarization effects caused by an interplay between the long- and short-range forces acting in the atomic nucleus. Methods: The method is based on solving the Hill-Wheeler-Griffin equation within a model space built of linearly dependent states having good angular momentum and properly treated isobaric spin. The states are generated by means of the isospin and angular-momentum projection applied to a set of low-lying (multi)particle-(multi)hole deformed Slater determinants calculated using the self-consistent Skyrme-Hartree-Fock approach. Results: The theory is applied to calculate energy spectra in N ≈Z nuclei that are relevant from the point of view of a study of superallowed Fermi β decays. In particular, a new set of the isospin-symmetry-breaking corrections to these decays is given. Conclusions: It is demonstrated that the NCCI model is capable of capturing main features of low-lying energy spectra in light and medium-mass nuclei using relatively small model space and without any local readjustment of its low-energy coupling constants. Its flexibility and a range of applicability makes it an interesting alternative to the conventional nuclear shell model.

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

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Tahavori, Maryamsadat

    2015-01-01

    of the results on control configuration selection, which have been proposed so far, can only support linear systems. The proposed method supports bilinear processes, takes the effects of dynamics of the process into account and can be used to propose a richer (sparse or block diagonal) controller structure. More......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...... 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...

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

    Science.gov (United States)

    Luppi, Eleonora; Head-Gordon, Martin

    2013-10-28

    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.

  2. Thermoelectric properties of magnetic configurations of graphene-like nanoribbons in the presence of Rashba and spin-orbit interactions

    Science.gov (United States)

    Wierzbicki, Michal

    2017-03-01

    In this paper we investigate the influence of spin-orbit interaction and two types of Rashba interaction (intrinsic and extrinsic) on magnetic and thermoelectric properties of graphene-like zigzag nanoribbons based on the honeycomb lattice. We utilize the Kane-Mele model with additional Rashba interaction terms. Magnetic structure is described by the electron-electron Coulomb repulsion reduced to the on-site interaction (Hubbard term) in the mean field approximation. We consider four types of magnetic configurations: ferromagnetic and antiferromagnetic with in-plane and out-of plane direction of magnetization. Firstly, we analyze the influence of extrinsic Rashba coupling on systems with negligible spin-orbit interaction, e.g. graphene of an appropriate substrate. Secondly, we discuss the interplay between spin-orbit and intrinsic Rashba interactions. This part is relevant to materials with significant spin-orbit coupling such as silicene and stanene.

  3. Excited states of Ne isoelectronic ions: SAC-CI study

    Energy Technology Data Exchange (ETDEWEB)

    Das, A.K.; Ehara, M.; Nakatsuji, H. [Kyoto Univ. (Japan). Faculty of Engineering

    2001-02-01

    Excited states of the s, p, and d symmetries up to principal quantum number n = 4 are studied for the first eight members of Ne isoelectronic sequence (Ne to Cl{sup 7+}) by the SAC-CI (symmetry-adapted-cluster configuration-interaction) method. The valence STO basis sets of Clementi et al. and the optimized excited STO are used by the STO-6G expansion method. The calculated transition energies agree well with the experimental values wherever available. (orig.)

  4. Spin contamination-free N-electron wave functions in the excitation-based configuration interaction treatment.

    Science.gov (United States)

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

    2016-07-07

    This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator Sˆ(2), avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and 〈Sˆ(2)〉 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs.

  5. Effects of Interactions Among Surfactants,Water and Oil on Equilibrium Configuration of Surfactant-Water-Oil Systems

    Institute of Scientific and Technical Information of China (English)

    YUAN Yin-quan; SUN Zhi-bo; XIE Yun; ZOU Xian-wu

    2004-01-01

    The distribution and configuration of surfactants at interface in surfactant-water-oil systems have been investigated using discontinuous molecular dynamic simulations. There exists a certain equilibrium concentration of surfactants at interface for the systems with certain interactions among surfactant, water and oil. The interface length and equilibrium morphology of the systems are dependent on the equilibrium concentration of surfactants at interface and the total amount of surfactants. The interaction strengths among surfactant, water and oil determine the equilibrium concentration of surfactants at interface. Three typical configurations of surfactants at interface have been observed: ① surfactant molecules are perpendicular to the interface and arranged closely; ② perpendicular to the interface and arranged at interval of two particles; ③ lie down in the interface partly.

  6. Spectrophotometric investigation of the interactions between cationic (C.I. Basic Blue 9) and anionic (C.I. Acid Blue 25) dyes in adsorption onto extracted cellulose from Posidonia oceanic in single and binary system.

    Science.gov (United States)

    Ben Douissa, Najoua; Dridi-Dhaouadi, Sonia; Mhenni, Mohamed Farouk

    2016-01-01

    Extracted cellulose from Posidonia oceanica was used as an adsorbent for removal of a cationic (Basic blue 9, BB) and anionic textile dye (Acid blue 25, AB) from aqueous solution in single dye system. Characterization of the extracted cellulose and extracted cellulose-dye systems were performed using several techniques such as Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy, zeta potential and Boehm acid-base titration method. Adsorption tests showed that the extracted cellulose presented higher adsorption of BB than AB in single dye system, revealing that electrostatic interactions are responsible, in the first instance, for the dye-adsorbent interaction. In single dye systems, the extracted cellulose presented the maximum adsorption capacities of BB and AB at 0.955 mmol.g(-1) and 0.370 mmol.g(-1), respectively. Adsorption experiments of AB dye on extracted cellulose saturated by BB dye exhibited the release of the latter dye from the sorbent which lead to dye-dye interaction in aqueous solution due to electrostatic attraction between both species. Interaction of BB and AB dyes were investigated using spectrophotometric analysis and results demonstrated the formation of a molecular complex detected at wavelengths 510 and 705 nm when anionic (AB) and cationic (BB) dye were taken in equimolar proportions. The adsorption isotherm of AB, taking into account the dye-dye interaction was investigated and showed that BB dye was released proportionately by AB equilibrium concentration. It was also observed that AB adsorption is widely enhanced when the formation of the molecular complex is disadvantaged.

  7. An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster-configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro

    2014-10-01

    Solvent effects on electronic excitation spectra are considerable in many situations; therefore, we propose an efficient and reliable computational scheme that is based on the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the polarizable continuum model (PCM) for describing electronic excitations in solution. The new scheme combines the recently proposed first-order PCM SAC-CI method with the PTE (perturbation theory at the energy level) PCM SAC scheme. This is essentially equivalent to the usual SAC and SAC-CI computations with using the PCM Hartree-Fock orbital and integrals, except for the additional correction terms that represent solute-solvent interactions. The test calculations demonstrate that the present method is a very good approximation of the more costly iterative PCM SAC-CI method for excitation energies of closed-shell molecules in their equilibrium geometry. This method provides very accurate values of electric dipole moments but is insufficient for describing the charge-transfer (CT) indices in polar solvent. The present method accurately reproduces the absorption spectra and their solvatochromism of push-pull type 2,2'-bithiophene molecules. Significant solvent and substituent effects on these molecules are intuitively visualized using the CT indices. The present method is the simplest and theoretically consistent extension of SAC-CI method for including PCM environment, and therefore, it is useful for theoretical and computational spectroscopy.

  8. Interaction of systems integration, assembly, disassembly and maintenance in developing the INTOR-NET mechanical configuration

    Energy Technology Data Exchange (ETDEWEB)

    Farfaletti-Casali, F.; Booker, D.; Buzzi, U.; Casini, G.; Gritzmann, P. (Commission of the European Communities, Ispra (Italy). Joint Research Centre); Cardella, A. (Nucleare Italiana Reattori Avanzati S.p.A. (NIRA), Genoa)

    1984-04-01

    The driving concepts of systems integration, based on assembly, disassembly and maintenance requirements which define the mechanical configuration of INTOR (a world-wide conceptual study of an experimental Tokamak-type power fusion reactor of the next generation), are presented as the starting point for the studies carried out in this field at JRC-Ispra. Complementary new developments recently incorporated into the European version of INTOR, referred to as INTOR-NET, are described in detail and compared with the original concepts. The aim in INTOR-NET has been to reduce the physical size of the reactor while retaining similar plasma parameters. New systems integration and mechanical configuration concepts are introduced which can be used in future investigations for the NET design as alterantive options. Further reductions in reactor and/or improvements in the maintenance approach appear possible.

  9. Hypertext Configurations

    DEFF Research Database (Denmark)

    Finnemann, Niels Ole

    2016-01-01

    , links, interactive processes, and time scalings, and that the hypertext configuration is a major but not sole source of the messiness of big data. The notion of hypertext will be revalidated, placed at the center of the interpretation of networked digital media, and used in the analysis of the fast...

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

    Directory of Open Access Journals (Sweden)

    Tainá Soares Ferreira

    2012-03-01

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

  11. Doubly contracted CI method and applications

    Institute of Scientific and Technical Information of China (English)

    WANG; Yubin; HAN; Huixian; ZHAI; Gaohong; SUO; Bin; WEN; Zh

    2004-01-01

    [1]Buenker, R. J., Peyerrimhoff, S. D., Theor. Chim. Acta, 1968, 12:5803.[2]Hanrath, M., Engels, B., New algorithms for an individually selecting MR-CI program, Chem. Phys., 1997, 225: 197-202.[3]Werner, H. -J, Knowles, P. J., An efficient internally contracted multiconfiguration-reference configuration interaction method, J.Chem. Phys., 1988, 89: 5803-5814.[4]Dobbyn, A. J., Knowles, P. J., Harrison, R. J., Parallel internally contracted multireference configuration interaction, J. Comput.Chem., 1998, 19: 1215-1228.[5]Siegbahn, P. S. M., The externally contracted CI method applied to N2, Int. J. Quantum Chem., 1983, 23: 1869-1889.[6]Lee, T. J., Theory for externally contracted configuration interaction energy gradients, J. Chem. Phys., 1987, 87: 2825-2831.[7]Wang Yubin, Gan Zhengting, Su Kehe et al., An adjustable contracted CI method, Science in China, Series B, 1999, 42: 649-655.[8]Wenzel, W., Steiner, M. M., Wilson, K. G., Multireference Basis-Set Reduction, Int. J. Quantum Chemistry, 1996, S30: 113-118.[9]Walter, D., Carter, E. A., Multi-reference weak pairs local configuration interaction: efficient calculations of bond breaking,Chem. Phys. Letters, 2001, 346: 177-185.[10]Wang Yubin, Hong Xingji, Liu Jun, et al., Structures and potential energy surfaces of lithium isocyanide and its isomers, Theochem,1996, 369: 173-182.[11]Bian Wensheng, Werner J, Global ab initio potential energy surface for the ClH2 reactive system, J. Chem. Phys., 2000, 112:220-229.[12]Yang Minghui, Zhang, D. H., Collins, M. A. et al., Ab initio potential-energy surfaces for the reactions OH+H2 ←→H2O+H, J.Chem. Phys., 2001, 115: 174-178.[13]Zhai Gaohong, Wang Yubin, Shi Ting et al., Global many-body potential energy surface of ground state H2O+, Chemical Journal of Chinese Universities, 2003, 24: 2039-2043.[14]Paldus, J., Boyle, M. J., Unitary group approach to the many-electron correlation problem via graphical methods of spin

  12. Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application

    CERN Document Server

    Blunt, N S; Kersten, J A F; Spencer, J S; Booth, George H; Alavi, Ali

    2015-01-01

    We expand upon the recent semi-stochastic adaptation to full configuration quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and demonstrate the resulting gains in stochastic efficiency for a variety of both molecular and lattice systems. The algorithmic details of an efficient semi-stochastic implementation are presented, with particular consideration given to the effect that the adaptation has on parallel performance in FCIQMC. We further demonstrate the benefit for calculation of reduced density matrices in FCIQMC through replica sampling, where the semi-stochastic adaptation seems to have even larger efficiency gains. We then combine these ideas to produce explicitly correlated corrected FCIQMC energies for the Beryllium dimer, for which stochastic errors on the order of wavenumber accuracy are achievable.

  13. Excitation spectra from angular momentum projection of Hartree-Fock states and the configuration-interaction shell-model

    CERN Document Server

    Staker, Joshua T

    2013-01-01

    We make numerical comparison of spectra from angular-momentum projection on Hartree-Fock states with spectra from configuration-interaction nuclear shell-model calculations, all carried out in the same model spaces (in this case the sd, lower pf, and p-sd_5/2 shells) and using the same input Hamiltonians. We find, unsurprisingly, that the low-lying excitation spectra for rotational nuclides are well reproduced, but the spectra for vibrational nuclides, and more generally the complex specta for odd-A and odd-odd nuclides are less well reproduced in detail.

  14. Ab initio multi-reference configuration interaction of the low-lying states of the AsP molecule

    Institute of Scientific and Technical Information of China (English)

    Ling Zhang; Chuanlu Yang; Tingqi Ren; Meishan Wang

    2008-01-01

    Nine low-lying electronic states of the AsP molecule, including Σ+, Ⅱ, and △ symmetries with singlet, triplet, and quintet spin multiplicities, are studied using multi-reference configuration interaction method.The potential energy curves and the spectroscopic constants of these nine states are determined, and compared with the experimental observed data as well as other theoretical works available at present.Three quintet states are reported for the first time.Furthermore, the analytical potential energy functions of these states are fitted using Murrell-Sorbie function and least square fitting method.

  15. 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...... moments are computed using the same geometries (MP2/6-31G*) and basis set (TZVP) as in our previous ab initio benchmark study on electronically excited states. The results from TD-DFT (with the functionals BP86, B3LYP, and BHLYP) and from DFT/MRCI are compared against the previous high-level ab initio...

  16. Applying Monte Carlo configuration interaction to transition metal dimers: exploring the balance between static and dynamic correlation

    CERN Document Server

    Coe, J P; Paterson, M J

    2014-01-01

    We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The multireference nature of the MCCI wavefunction is quantified and we estimate the important orbitals. We initially consider the ground state of the chromium dimer. Next we calculate potential curves for Sc$_{2}$ where we contrast the lowest triplet and quintet states. We look at the molybdenum dimer where we compare non-relativistic results with the partial inclusion of relativistic effects via effective core potentials, and report results for scandium nickel.

  17. Use of the configuration interaction method to describe 'Fine'-splitting in the bound two-quark systems

    CERN Document Server

    Lendyel, V; Shpenik, A

    2002-01-01

    The screened quasi-relativistic potential is used for describing the spin-orbit splitting in sup 3 P sub J waves in a quark-antiquark system.The Fermi-Breit equation is numerically solved in the configuration interaction approximation.This approximation takes the mixing of wave functions into account up to the fifth order and corrects substantially perturbative calculations.We research the Lorentz nature of the potential.The good quantitative results for bb-bar and cc-bar quarkonia and the quite acceptable qualitative characteristics for unequal quark masses are obtained.

  18. Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential.

    Science.gov (United States)

    Krause, Pascal; Schlegel, H Bernhard

    2015-06-04

    The angle-dependence of strong field ionization of O2, N2, CO2, and CH2O has been studied theoretically using a time-dependent configuration interaction approach with a complex absorbing potential (TDCIS-CAP). Calculation of the ionization yields as a function of the direction of polarization of the laser pulse produces three-dimensional surfaces of the angle-dependent ionization probability. These three-dimensional shapes and their variation with laser intensity can be interpreted in terms of ionization from the highest occupied molecular orbital (HOMO) and lower lying orbitals, and the Dyson orbitals for the ground and excited states of the cations.

  19. Spin-orbit configuration interaction study of the electronic structure of the 5f (2) manifold of U(4+) and the 5f manifold of U(5+).

    Science.gov (United States)

    Danilo, Cécile; Vallet, Valérie; Flament, Jean-Pierre; Wahlgren, Ulf

    2008-04-21

    The energy levels of the 5f configuration of U(5+) and 5f(2) configuration of U(4+) have been calculated in a dressed effective Hamiltonian relativistic spin-orbit configuration interaction framework. Electron correlation is treated in the scalar relativistic scheme with either the multistate multireference second-order multiconfigurational perturbation theory (MS-CASPT2) or with the multireference single and double configuration interaction (MRCI) and its size-extensive Davidson corrected variant. The CASPT2 method yields relative energies which are lower than those obtained with the MRCI method, the differences being the largest for the highest state (1)S(0) of the 5f(2) manifold. Both valence correlation effects and spin-orbit polarization of the outer-core orbitals are shown to be important. The satisfactory agreement of the results with experiments and four-component correlated calculations illustrates the relevance of dressed spin-orbit configuration interaction methods for spectroscopy studies of heavy elements.

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

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H., E-mail: m.h.palmer@ed.ac.uk, E-mail: tr01@staffmail.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; Ridley, Trevor [School of Chemistry, University of Edinburgh, Joseph Black Building, David Brewster Road, Edinburgh EH9 3FJ, Scotland (United Kingdom); Hoffmann, Søren Vrønning; Jones, Nykola C. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C (Denmark); Coreno, Marcello [CNR-IMIP, Montelibretti, c/o Laboratorio Elettra, Trieste (Italy); Simone, Monica de [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); Biczysko, Malgorzata [National Research Council ICCOM-CNR, UOS di Pisa, Via G. Moruzzi 1, I-56124 Pisa (Italy); Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa (Italy); Baiardi, Alberto [Scuola Normale Superiore, Piazza Cavalieri 7, 56126 Pisa (Italy)

    2015-04-07

    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{sup 2}B{sub 1}

  1. Integrated all-polymer Mach-Zehnder interferometers without interaction window in asymmetric configuration

    Science.gov (United States)

    Xiao, Yanfen; Hofmann, Meike; Wang, Ziyu; Sherman, Stanislav; Li, Pei; Zappe, Hans

    2016-02-01

    Integrated Mach-Zehnder interferometers (MZI) based on semiconductors or glasses have been widely used as evanescent field sensors for the monitoring of liquid or gas concentrations. In these systems the upper cladding of the sensing arm is removed partially to form an interaction window by means of subtractive fabrication techniques like etching. The use of polymer materials implicates new options and challenges. Polymers are tunable in terms of refractive index and viscosity offering a great flexibility in design and fabrication in a certain range. They enable a cost-efficient and large-scale roll-to-roll manufacturing of integrated optics on flexible foils as substrate material. The foils can be pre-patterned for example by hot-embossing. Additive steps such as printing a pattern or dispensing a homogeneous layer of liquid monomer material followed by a UV induced polymerization can be used to define the optical structure. However, when a large scale fabrication is required, the reliable production of small lateral structures and thin layers is challenging. Thus the fabrication according to the classical MZI design including an interaction window is difficult so that new design approaches are required. We present here the design and systematic evaluation of MZI sensors without interaction window based on polymer materials. The phase shift at the recombining Y-splitter of the MZI upon a refractive index change of an analyte, which serves as upper cladding of the entire system, is generated by a geometrical asymmetricity of the MZI. The waveguides in the sensing and the reference arm have different width leading to different effective refractive indices and sensitivities. We consider theoretically the expected interference signal and show results from numerical simulations of the whole system using commercial software. The simulations include the material as well as propagation losses and give an overall optimal system length.

  2. Series solution to the laser-ion interaction in a Raman-type configuration

    CERN Document Server

    Feng, M

    2001-01-01

    The Raman interaction of a trapped ultracold ion with two travelling wave lasers is studied analytically with series solutions, in the absence of the rotating wave approximation (RWA) and the restriction of both the Lamb-Dicke limit and the weak excitation regime. The comparison is made between our solutions and those under the RWA to demonstrate the validity region of the RWA. As a practical example, the preparation of Schr\\"odinger-cat states with our solutions is proposed beyond the weak excitation regime.

  3. THE INTERACTION BETWEEN HEZHU' POETRY AND CI POETRY%论贺铸诗词创作之间的相互影响

    Institute of Scientific and Technical Information of China (English)

    向德俊

    2011-01-01

    He Zhu was a well-known ci-poet of the late North Song Dynasty. In addition, He Zhu was also good at writing poetry . He Zhu's poetry and ci poetry were roughly the same in a certain area, His poetry and ci poetry has influenced each other. He zhu has made his unique contributions to the artistic forms of ci poetry . In the course of writing a ci poetry, He put the artistic forms of poery into the ci poetry, firstly, He applied the temperament skillfully, secondly, the writing methods like "comparison" and "stimulus" are applied to placing his will, thirdly, he used the vigorous brushwork to show his gentle emotion. At the same time in the course of writing a poetry, He Zhu also unconsciously put some artistic forms of Ci poetry into the poetry, So the part of his poetry shows a unique style that is " To wish to repair subtle" and " long-term."%贺铸是北宋中后期著名词人,此外,贺铸亦擅作诗。贺铸的诗词在某些方面是大致相通的,诗词创作之间有着相互影响,贺铸通过娴熟地运用音律、以“比兴”寄心志、以健笔写柔情三种手法,将诗的艺术手法引入词中,对“以诗为词”的深化作出了自己独特的贡献。而在诗歌创作的过程中,贺铸也不自觉地将词的一些作法带入了诗中,使得其部分诗作呈现出词“要眇宜修”和“言长”的独有风致。

  4. Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes.

    Science.gov (United States)

    Escudero, Daniel; Thiel, Walter

    2014-05-21

    We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF6 complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO4(-), Cr(CO)6, [Fe(CN)6](4-), four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.

  5. Hypertext Configurations

    DEFF Research Database (Denmark)

    Finnemann, Niels Ole

    2016-01-01

    , links, interactive processes, and time scalings, and that the hypertext configuration is a major but not sole source of the messiness of big data. The notion of hypertext will be revalidated, placed at the center of the interpretation of networked digital media, and used in the analysis of the fast......The article presents a conceptual framework for distinguishing different sorts of heterogeneous digital materials. The hypothesis is that a wide range of heterogeneous data resources can be characterized and classified due to their particular configurations of hypertext features such as scripts......-growing amounts of heterogeneous digital collections, assemblages, and corpora. The introduction summarizes the wider background of a fast-changing data landscape....

  6. Inner-valence states of N2(+) studied by UV photoelectron spectroscopy and configuration-interaction calculations

    Science.gov (United States)

    Baltzer, P.; Larsson, M.; Karlsson, L.; Wannberg, B.; Goethe, M. C.

    1992-11-01

    Spectrometric observations are conducted to examine the inner-valence photoelectron spectra of nitrogen molecules that are excited by He II. Spectra in the range 20-35 eV are studied by means of a UV source that provides high-resolution high-intensity readings for the radiation with a low photoionization cross section. Vibrational structures are reported in three electron bands related to cationic transitions, and a potential barrier towards dissociation is described. The three states of vibrational progression are given as C2Sigma(u)(+), D2Pi(g), and 3(2)Sigma(g)(+), and calculations of the same states are developed for comparison based on self-consistent-field and multireference configuration-interaction techniques. The present experimental and numerical results present data of interest in the interpretation of photoelectron spectroscopic astrophysical observations.

  7. Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals

    Science.gov (United States)

    Hohenstein, Edward G.

    2016-11-01

    The floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is quite promising for the study of nonadiabatic processes. Use of this method directly in nonadiabatic dynamics simulations has been limited by the lack of available first-order nonadiabatic coupling vectors. Here, an analytic formulation of these derivative coupling vectors is presented for FOMO-CASCI wavefunctions using a simple Lagrangian-based approach. The derivative coupling vectors are applied in the optimization of minimum energy conical intersections of an aqueously solvated model compound for the chromophore of the green fluorescent protein (including 100 water molecules). The computational cost of the FOMO-CASCI derivative coupling vector is shown to scale quadratically, O ( N 2 ) , with system size and is applied to systems with up to 1000 atoms.

  8. 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.

  9. Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.

    Science.gov (United States)

    Hansen, Mikkel Bo; Christiansen, Ove; Hättig, Christof

    2009-10-21

    Quadratic response functions are derived and implemented for a vibrational configuration interaction state. Combined electronic and vibrational quadratic response functions are derived using Born-Oppenheimer vibronic product wave functions. Computational tractable expressions are derived for determining the total quadratic response contribution as a sum of contributions involving both electronic and vibrational linear and quadratic response functions. In the general frequency-dependent case this includes a new and more troublesome type of electronic linear response function. Pilot calculations for the FH, H(2)O, CH(2)O, and pyrrole molecules demonstrate the importance of vibrational contributions for accurate comparison to experiment and that the vibrational contributions in some cases can be very large. The calculation of transition properties between vibrational states is combined with sum-over-states expressions for analysis purposes. On the basis of this some simple analysis methods are suggested. Also, a preliminary study of the effect of finite lifetimes on quadratic response functions is presented.

  10. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

    Science.gov (United States)

    Krause, Pascal; Schlegel, H. Bernhard

    2014-11-01

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 1014 W/cm2 to 3.5 × 1014 W/cm2. Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length.

  11. Physico-chemical and membrane-interacting properties of D-xylose-based bolaforms. Influence of the anomeric configuration.

    Directory of Open Access Journals (Sweden)

    Nasir M. N.

    2013-08-01

    Full Text Available Sugar-based biosurfactants such as xylose-derived bolaforms have interesting properties, for example high biocompatibility and biodegradability which make them potential useful molecules in the pharmaceutical and cosmetic fields. Until now, no detailed analyses of the physico-chemical properties of these compounds have been undertaken. Two symmetrical D-xylose-based bolaforms were chemically synthesized where the two xylose heads are linked via an acetal link to a hydrocarbon chain containing 18 carbon atoms and an unsaturation. The two bolaforms differ only by their anomeric configuration: αα or ββ. The αα bolaform exhibits interfacial properties at the air-water interface which is not the case for the ββ. FTIR spectroscopy showed that the interactions between the αα bolaform and POPC, a model phospholipid, involve the carbonyl groups of the phospholipid. .

  12. The orbital configuration of the two interacting Jupiters in HD 155358 system

    Science.gov (United States)

    Ma, Da-Zhu; Fu, Yan-Ning; Wang, Xiao-Li

    2017-09-01

    Recent observation reveals two interacting Jupiters possibly trapped in a 2:1 mean motion resonance (MMR) around the star HD 155358. For the 2:1 MMR, Beaugé et al. found that as long as the orbital decay was sufficiently slow, the trapped planets should also be in apsidal co-rotation. So it is very interesting to explore whether HD 155358 did undergo such an evolution and presents an apsidal co-rotation. Based on the existing results of spectroscopic orbital determination, the global dynamics of the system shows that the two planets are in an apsidal co-rotation if the eccentricity of the outer planet (ec) takes values very close to the lower limit of its 1σ confidence interval. This makes us conjecture that the globally minimizing solution could be missed in the previous orbital determination. Using an efficient global optimization method, we do find a better solution, reducing χ2 from 1.4 to 1.2. This new solution is significantly different from the previous one, and in particular, with smaller ec. However, the increased possibility for the system to be trapped in a 2:1 MMR with apsidal co-rotation is still not high. A set of simulations of the adiabatic convergent migration process are then performed. The results consistently indicate that the 2:1 MMR forms before apsidal co-rotation. Finally, the long-term stability of the formed system and of its resonant structure is extensively explored, and the resulting statistics are given. A conclusion is that the 2:1 MMR with apsidal co-rotation is a very stable structure.

  13. 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.

  14. Combining symmetry breaking and restoration with configuration interaction: a highly accurate many-body scheme applied to the pairing Hamiltonian

    CERN Document Server

    Ripoche, J; Gambacurta, D; Ebran, J -P; Duguet, T

    2016-01-01

    Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods. Methods: We formulate a truncated configuration interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two and four quasi-particle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1) symmetry is optimized in presence of the projected two and four quasi-particle excitations... The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduce exact results for N=2 and N=4. For N=(8,16,20) the error on the ground-state correlation energy is less ...

  15. (Human) Resourcing For CI

    DEFF Research Database (Denmark)

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

    2005-01-01

    More and more, the ability to compete in today’s market is viewed as being dependent on human capital. One of the most challenging aspects of human resource management involves supplying the organization with the human capital necessary to fulfill its objectives. This task becomes especially...... challenging in organizations involved in change processes such as Continuous Improvement (CI), as the technical skills traditionally valued are no longer adequate. These companies are faced with the question: “What competencies should our employees possess in order to contribute to our success, given...... the change processes in which we are engaged?” Without a clear picture of the types of competencies required to implement CI, it is impossible for companies to make informed decisions regarding recruitment, hiring, and training of their workforce. The objective of this paper is therefore to define...

  16. An optimized full-configuration-interaction nuclear orbital approach to a ``hard-core'' interaction problem: Application to (3He)N-Cl2(B) clusters (N<=4)

    Science.gov (United States)

    de Lara-Castells, M. P.; Villarreal, P.; Delgado-Barrio, G.; Mitrushchenkov, A. O.

    2009-11-01

    An efficient full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to calculate ground and excited "solvent" energies and wave functions in small doped ΔEest clusters (N ≤4) [M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, and A. O. Mitrushchenkov, J. Chem. Phys. 125, 221101 (2006)]. Additional methodological and computational details of the implementation, which uses an iterative Jacobi-Davidson diagonalization algorithm to properly address the inherent "hard-core" He-He interaction problem, are described here. The convergence of total energies, average pair He-He interaction energies, and relevant one- and two-body properties upon increasing the angular part of the one-particle basis set (expanded in spherical harmonics) has been analyzed, considering Cl2 as the dopant and a semiempirical model (T-shaped) He-Cl2(B) potential. Converged results are used to analyze global energetic and structural aspects as well as the configuration makeup of the wave functions, associated with the ground and low-lying "solvent" excited states. Our study reveals that besides the fermionic nature of H3e atoms, key roles in determining total binding energies and wave-function structures are played by the strong repulsive core of the He-He potential as well as its very weak attractive region, the most stable arrangement somehow departing from the one of N He atoms equally spaced on equatorial "ring" around the dopant. The present results for N =4 fermions indicates the structural "pairing" of two H3e atoms at opposite sides on a broad "belt" around the dopant, executing a sort of asymmetric umbrella motion. This pairing is a compromise between maximizing the H3e-H3e and the He-dopant attractions, and suppressing at the same time the "hard-core" repulsion. Although the He-He attractive interaction is rather weak, its contribution to the total energy is found to scale as a power of three and it thus

  17. Information configuration?

    OpenAIRE

    Lauro Cesar Araujo; Mamede Lima-Marques

    2016-01-01

    Introduction: The term "configuration information" has emerged in the works of Information Architecture; however, there isn’t a conceptualization of “configuration” within Information Architecture. Objective: The objective is propose a definition for "configuration" and "information configuration" within the Information Architecture discipline, and indicate a teleological corpus from configuration management that can be used as paxis in Information Architecture. Methodolo...

  18. Ab initio characterization of electron transfer coupling in photoinduced systems: generalized Mulliken-Hush with configuration-interaction singles.

    Science.gov (United States)

    Chen, Hung-Cheng; Hsu, Chao-Ping

    2005-12-29

    To calculate electronic couplings for photoinduced electron transfer (ET) reactions, we propose and test the use of ab initio quantum chemistry calculation for excited states with the generalized Mulliken-Hush (GMH) method. Configuration-interaction singles (CIS) is proposed to model the locally excited (LE) and charge-transfer (CT) states. When the CT state couples with other high lying LE states, affecting coupling values, the image charge approximation (ICA), as a simple solvent model, can lower the energy of the CT state and decouple the undesired high-lying local excitations. We found that coupling strength is weakly dependent on many details of the solvent model, indicating the validity of the Condon approximation. Therefore, a trustworthy value can be obtained via this CIS-GMH scheme, with ICA used as a tool to improve and monitor the quality of the results. Systems we tested included a series of rigid, sigma-linked donor-bridge-acceptor compounds where "through-bond" coupling has been previously investigated, and a pair of molecules where "through-space" coupling was experimentally demonstrated. The calculated results agree well with experimentally inferred values in the coupling magnitudes (for both systems studied) and in the exponential distance dependence (for the through-bond series). Our results indicate that this new scheme can properly account for ET coupling arising from both through-bond and through-space mechanisms.

  19. Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential.

    Science.gov (United States)

    Hoerner, Paul; Schlegel, H Bernhard

    2017-02-16

    The angular dependence of ionization by linear and circularly polarized light has been examined for N2, NH3, H2O, CO2, CH2O, pyrazine, methyloxirane, and vinyloxirane. Time-dependent configuration interaction with single excitations and a complex absorbing potential was used to simulate ionization by a seven cycle 800 nm cosine squared pulse with intensities ranging from 0.56 × 10(14) to 5.05 × 10(14) W cm(-2). The shapes of the ionization yield for linearly polarized light can be understood primarily in terms of the nodal structure of the highest occupied orbitals. Depending on the orbital energies, ionization from lower-lying orbitals may also make significant contributions to the shapes. The shapes of the ionization yield for circularly polarized light can be readily explained in terms of the shapes for linearly polarized light. Averaging the results for linear polarization over orientations perpendicular to the direction of propagation yields shapes that are in very good agreement with direct calculations of the ionization yield by circularly polarized light.

  20. Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

    Energy Technology Data Exchange (ETDEWEB)

    Krause, Pascal; Schlegel, H. Bernhard [Department of Chemistry, Wayne State University, Detroit, Michigan 48202-3489 (United States)

    2014-11-07

    The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10{sup 14} W/cm{sup 2} to 3.5 × 10{sup 14} W/cm{sup 2}. Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length.

  1. Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.

    Science.gov (United States)

    Fatehi, Shervin; Alguire, Ethan; Shao, Yihan; Subotnik, Joseph E

    2011-12-21

    We present a method for analytically calculating the derivative couplings between a pair of configuration-interaction-singles (CIS) excited states obtained in an atom-centered basis. Our theory is exact and has been derived using two completely independent approaches: one inspired by the Hellmann-Feynman theorem and the other following from direct differentiation. (The former is new, while the latter is in the spirit of existing approaches in the literature.) Our expression for the derivative couplings incorporates all Pulay effects associated with the use of an atom-centered basis, and the computational cost is minimal, roughly comparable to that of a single CIS energy gradient. We have validated our method against CIS finite-difference results and have applied it to the lowest lying excited states of naphthalene; we find that naphthalene derivative couplings include Pulay contributions sufficient to have a qualitative effect. Going beyond standard problems in analytic gradient theory, we have also constructed a correction, based on perturbative electron-translation factors, for including electronic momentum and eliminating spurious components of the derivative couplings that break translational symmetry. This correction is general and can be applied to any level of electronic structure theory.

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

    Science.gov (United States)

    Zhang, Xing; Herbert, John M

    2014-08-14

    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 H3 near its D(3h) geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state.

  3. Manipulation of Goos-Hänchen shifts in the atomic configuration of mercury via interacting dark-state resonances

    Science.gov (United States)

    Hamedi, H. R.; Radmehr, Arash; Sahrai, M.

    2014-11-01

    We study the manipulation of Goos-Hänchen (GH) shifts for the reflected and transmitted probe light pulses injected into a cavity containing four-level configuration mercury atoms where the probe transition is in the ultraviolet (UV) region with a wavelength of 253.7 nm . Different behaviors of the GH shifts can be observed in the absence, or presence, of two driving fields as well as an incoherent pump field. When neither coherent driving fields nor incoherent pumping is turned on, we realize negative reflected GH shifts for anomalous dispersion. Including only one driving field leads to subluminal-based light propagation with positive lateral shifts at certain incident angles. Taking into account the impact of both driving fields, negative GH shifts reappear in the reflected part of the incident light. The origin of this defect is attributed to interacting double dark resonances due to a high-resolution absorption peaks with a very steep negative slope of dispersion in the susceptibility profile. We then show that one can surpass this defect by applying a weak incoherent pumping field to obtain positive GH shifts for both reflected and transmitted light beams. Finally, using the 6 1P1↔6 1S0 transition of Hg, we generalize our study to the case where the wavelength of the probe transition is 185 nm which is in the vacuum-ultraviolet domain. Although the number of oscillations is now increased, however, similar results are reported with respect to the case of UV transition.

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

    Science.gov (United States)

    Dral, Pavlo O; Clark, Timothy

    2011-10-20

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

  5. MOLECULAR OPEN-SHELL CONFIGURATION-INTERACTION CALCULATIONS USING THE DIRAC-COULOMB HAMILTONIAN - THE F6-MANIFOLD OF AN EMBEDDED EUO69- CLUSTER

    NARCIS (Netherlands)

    VISSER, O; VISSCHER, L; AERTS, PJC; NIEUWPOORT, WC

    1992-01-01

    We present results of all-electron molecular relativistic (Hartree-Fock-Dirac) and nonrelativistic (Hartree-Fock) calculations followed by a complete open shell configuration interaction (COSCI) calculation on an EuO6(9-) cluster in a Ba2GdNbO6 crystal. The results include the calculated energies of

  6. MOLECULAR OPEN-SHELL CONFIGURATION-INTERACTION CALCULATIONS USING THE DIRAC-COULOMB HAMILTONIAN - THE F6-MANIFOLD OF AN EMBEDDED EUO69- CLUSTER

    NARCIS (Netherlands)

    VISSER, O; VISSCHER, L; AERTS, PJC; NIEUWPOORT, WC

    1992-01-01

    We present results of all-electron molecular relativistic (Hartree-Fock-Dirac) and nonrelativistic (Hartree-Fock) calculations followed by a complete open shell configuration interaction (COSCI) calculation on an EuO6(9-) cluster in a Ba2GdNbO6 crystal. The results include the calculated energies of

  7. 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

    is based on the message passing interface and a distributed data model in order to efficiently exploit key features of various modern computer architectures. We exemplify the nearly linear scalability of our parallel code in large-scale multireference configuration interaction (MRCI) calculations, and we...

  8. 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...

  9. Interaction between lithification and resource availability in the microbialites of Río Mesquites, Cuatro Ciénegas, México.

    Science.gov (United States)

    Corman, J R; Poret-Peterson, A T; Uchitel, A; Elser, J J

    2016-03-01

    Lithified microbial structures (microbialites) have been present on Earth for billions of years. Lithification may impose unique constraints on microbes. For instance, when CaCO3 forms, phosphate may be captured via coprecipitation and/or adsorption and potentially rendered unavailable for biological uptake. Therefore, the growth of microbes associated with CaCO3 may be phosphorus-limited. In this study, we compared the effects of resource addition on biogeochemical functions of microbial communities associated with microbialites and photoautotrophic microbial communities not associated with CaCO3 deposition in Río Mesquites, Cuatro Ciénegas, México. We also manipulated rates of CaCO3 deposition in microbialites to determine whether lithification reduces the bioavailability of phosphorus (P). We found that P additions significantly increased rates of gross primary production (F2,13 = 103.9, P < 0.001), net primary production (F2,13 = 129.6, P < 0.0001) and ecosystem respiration (F2,13 = 6.44, P < 0.05) in the microbialites, while P addition had no effect on photoautotrophic production in the non-CaCO3 -associated microbial communities. Growth of the non-CaCO3-associated phototrophs was only marginally stimulated when nitrogen and P were added simultaneously (F1,36 = 3.98, P = 0.053). In the microbialites, resource additions led to some shifts in the abundance of Proteobacteria, Bacteroidetes and Cyanobacteria but mostly had little effect on bacterial community composition. Ca(2+) uptake rates increased significantly with organic carbon additions (F1,13 = 8.02, P < 0.05). Lowering of CaCO3 deposition by decreasing calcium concentrations in the water led to increased microbial biomass accumulation rates in terms of both organic carbon (F4,48 = 5.23, P < 0.01) and P (F6,48 = 13.91, P < 0.001). These results provide strong evidence in support of a role of lithification in controlling P limitation of microbialite communities. © 2015 John Wiley & Sons Ltd.

  10. 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.

  11. 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.

  12. Combining symmetry breaking and restoration with configuration interaction: A highly accurate many-body scheme applied to the pairing Hamiltonian

    Science.gov (United States)

    Ripoche, J.; Lacroix, D.; Gambacurta, D.; Ebran, J.-P.; Duguet, T.

    2017-01-01

    Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test. Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme. Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N -body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1 ) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduces exact results for N =2 and N =4 . For N =(8 ,16 ,20 ) , the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of

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

    Science.gov (United States)

    Mavros, Michael G; Van Voorhis, Troy

    2015-12-21

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

  14. Efficient Algorithm for Asymptotics-Based CI and Electronic Structure of Transition Metal Atoms

    CERN Document Server

    Mendl, Christian

    2010-01-01

    Asymptotics-based CI methods are a class of Configuration-Interaction (CI) methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schr\\"odinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, and apply to 3d transition metal atoms an efficient and accurate algorithm for asymptotics-based CI. Efficiency gains come from exact (symbolic) decomposition of the CI space into irreducible symmetry subspaces at essentially linear computational cost, use of reduced density matrices in order to avoid having to store wavefunctions, and use of Slater-type orbitals (STO's). The required Coulomb integrals for STO's are evaluated in closed form, with the help of Hankel matrices, Fourier analysis, and residue calculus. Applications to 3d transition metal atoms are in good agreement with experimental data. In particular we reproduce the anomalous magnetic moment and orbital filling of Chromium in the otherwise regular series Ca, Sc, Ti, V, Cr.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1976-05-01

    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.

  16. Electron correlation effects in enhanced-ionization of molecules:A time-dependent generalized-active-space configuration-interaction study

    CERN Document Server

    Chattopadhyay, S; Madsen, L B

    2015-01-01

    We numerically study models of $\\mathrm{H}_2$ and $\\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena. Correlation is considered at different levels of approximation with the time-dependent generalized-active-space configuration-interaction method. The results of our studies show that enhanced ionization occurs in multielectron molecules, that correlation is important and they also demonstrate significant deviations between the results of the single-active-electron approximation and more accurate configuration-interaction methods. With the inclusion of correlation we show strong carrier-envelope-phase effects in the enhanced ionization of the asymmetric heteronuclear $\\mathrm{LiH}$-like molecule. The correlated calculation shows an intriguing feature of cross-over in enhanced ionization with two carrier-envelope-phases at critical inter-nuclear separation.

  17. Configurational fluctuations and flavin-substrate interactions in the flavoenzyme ThyX studied by time- and spectrally resolved fluorescence

    Directory of Open Access Journals (Sweden)

    Liebl U.

    2013-03-01

    Full Text Available Femtosecond-resolved fluorescence of bacterial thymidilate synthase using a Kerr-gate based setup identifies a close-by tyrosine involved in flavin fluorescence quenching, shows that the substrate dUMP acts as a strong quencher itself and highlights functional configurational flexibility

  18. An adjustable contracted CI method

    Institute of Scientific and Technical Information of China (English)

    王育彬; 甘正汀; 苏克和; 文振翼

    1999-01-01

    A new contracted CI scheme——adjustable contracted CI scheme——is presented and programed. The efficiency of this scheme is tested by some example calculations. The result shows that the application of the new scheme is flexible and the correlation energy loss is lower than that of the original externally contracted CI method.

  19. Extended Relativistic Configuration Interaction and Many-body Perturbation Calculations of Spectroscopic Data for the N ≤ 6 Configurations in Ne-like Ions between Cr xv and Kr xxvii

    Science.gov (United States)

    Wang, K.; Chen, Z. B.; Si, R.; Jönsson, P.; Ekman, J.; Guo, X. L.; Li, S.; Long, F. Y.; Dang, W.; Zhao, X. H.; Hutton, R.; Chen, C. Y.; Yan, J.; Yang, X.

    2016-10-01

    Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body perturbation calculations are reported for the 201 fine-structure states of the 2{s}22{p}6, 2{s}22{p}53l, 2s2{p}63l, 2{s}22{p}54l, 2s2{p}64l, 2{s}22{p}55l, and 2{s}22{p}56l configurations in all Ne-like ions between Cr xv and Kr xxvii. Calculated level energies and transition data are compared with experiments from the National Institute of Standards and Technology (NIST) and CHIANTI databases, and other recent benchmark calculations. The mean energy difference with the NIST experiments is only 0.05%. The present calculations significantly increase the amount of accurate spectroscopic data for the n > 3 states in a number of Ne-like ions of astrophysical interest. A complete data set should be helpful for analyzing new observations from solar and other astrophysical sources, and is also likely to be useful for modeling and diagnosing a variety of plasmas, including astronomical and fusion plasma.

  20. Designing for usability of 3D configuration in E-commerce : Interactive design of 3D in web applications

    OpenAIRE

    Axelsson, Alfred

    2017-01-01

    Mass production of consumer products is both wasteful and limit the consumers' power to influence the design of what they are buying. When shopping for a product, the customer must choose between a range of specific products with limited variations. What if the customer could make all the design choices, creating and buying the product according to his or her own needs? A 3D product generator holding a configurable model of a product was created to replace static content in online stores and ...

  1. Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations.

    Science.gov (United States)

    Zapata-Rivera, Jhon; Caballol, Rosa; Calzado, Carmen J

    2011-04-30

    A computational strategy to analyze Cu-O(2) adducts based on the use of difference-dedicated configuration interaction (DDCI) calculations is presented. The electronic structure, vertical gaps and nature of the metal-O(2) interaction, and the extension of the charge transfer between both fragments have been investigated. Relative stabilities between isomers are determined from triplet states CCSD(T) calculations. The key point of the here proposed strategy rests on the use of a rationally designed active space, containing only those orbitals, which optimize the interaction pathways between LCu and O(2) fragments. The procedure has been tested on a broad set of model and synthetic biomimetic systems, the results compared with previous theoretical evaluations and/or available experimental data. Our study indicates that this strategy can be considered as an alternative approach to multireference second-order perturbation theory methods to deal with this type of systems with remarkable biradical nature.

  2. On the spectrum of the Schrödinger Hamiltonian with a particular configuration of three one-dimensional point interactions

    Science.gov (United States)

    Fassari, Silvestro; Rinaldi, Fabio

    2009-12-01

    In this note we investigate in detail the spectrum of the Schrödinger Hamiltonian with a configuration of three equally spaced one-dimensional point interactions (Dirac distributions), with the external ones having the same negative coupling constant. It will be seen that despite its simplicity, such a toy model exhibits a fairly rich variety of spectral combinations when the two coupling constants and the separation distance are manipulated. By analysing the equation determining the square root of the absolute value of the ground state energy and those determining the same quantity for the two possible excited states, we explicitly calculate the eigenvalues for all possible values of the separation distance and the two coupling constants. As a result of our analysis, we provide the conditions in terms of the three parameters in order to have the emergence of such excited states. Furthermore, we use our findings in order to get the confirmation of the fact that the Hamiltonian with such a configuration of three simple point interactions whose coupling constants undergo a special scaling in terms of the vanishing separation distance, converges in the norm resolvent sense to the Hamiltonian with an attractive δ'-interaction centred at the origin, as was shown by Exner and collaborators making the result previously obtained by Cheon et al. mathematically rigorous.

  3. On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction

    Directory of Open Access Journals (Sweden)

    S. Wilson

    2002-05-01

    Full Text Available Abstract: In a previous paper, we have avoided an infinite order perturbation expansion and obtained a closed expression which consists of the second-order Møller-Plesset energy component together with a remainder term. The applicabilty of second-order many-body perturbation theory with a Møller-Plesset reference hamiltonian then rests upon the magnitude of this remainder term rather than the behaviour of the higher order terms on the perturbation series. In the present work, we show how this remainder term can be estimated by limited configuration interaction.

  4. Theoretical Studies on the Fe-M Interactions and 31p NMR in Fe(CO)3(EtPhPpy)2MX2 (X=NCS, SCN, CI; M=Zn, Cd, Hg)

    Institute of Scientific and Technical Information of China (English)

    Xiao-xuan Huang; Xuan Xu; Mei-xiang Xie

    2008-01-01

    To study the Fe-M interactions and their effects on 31p NMR, the structures of Fe(CO)3(EtPhPpy)21,Fe(CO)3(EtPhPpy)2M(NCS)2 (2: M=Zn, 3: M=Cd, 4: M=Hg) and Fe(CO)3(EtPhPpy)2CdX2 (5: X=CI,6: X=SCN) were investigated by density functional theory (DFT) PBE0 method. The stabilities S of complexes follow S(2)>S(3)>S(4) and S(3)~S(6)>S(5), indicating that 6 is stable and may be synthesized.The complexes with thiocyanate are more stable than that with chloride in Fe(CO)3(EtPhPpy)2CdX2.The strength I of Fe-M interactions follows I(2)≈I(3)interactions of 3 and 6, which contain thiocyanate, are stronger than that of 5 with chloride. The charge-transfer, which enhances with the increasing of Fe-M interaction strength, comes from Et, Ph, py, CO groups towards P, Fe, and M atoms. Because the delocalization of thiocyanate disperses the charge of M2+, the charge-transfer of the complexes with thiocyanate is stronger than that with chloride. There is a a-bond between Fe and Hg atoms in 4. However, in binuclear complexes except 4, the Fe-M interactions act as nFe---*nM, aP--Fe--'*nM and aC-Fe--*nM delocaiization, and the N-M interactions mainly act as nN→nM delocaiization. In binuclear complexes, due to the Fe→M interactions, the strong σFe-C→σ*Fe-P or σFe-Hg→σ*Fe-P delocalization and the charge-transfer, the electron density on P nucleus is increased, and thus upfield 31p chemical shifts are caused (compared with mononuclear complex 1).

  5. An SCF-CI method for determining the potential energy surface of a triatomic molecule

    Institute of Scientific and Technical Information of China (English)

    谢代前; 鄢国森

    1996-01-01

    A self-consistent-field (SCF)-configuration interaction (CI) (SCF-CI) method for determining the potential energy surface of a triatomic molecule from the observed vibrational band origins has been suggested. By this method, the SCF-CI procedure in the internal coordinates is used to calculate the vibrational bond origins and their first derivatives with respect to parameters in the potential energy function using the exact vibrational Hamiltonian, and the optimizer LMF in the nonlinear-squares problem is employed to optimize parameters in the potential energy function. This approach is used to optimize the potential energy function of the water molecule. The standard deviation of this fitting to the 70 observed band origins is 1.154cm-1.

  6. Exponentially more precise quantum simulation of fermions II: Quantum chemistry in the CI matrix representation

    CERN Document Server

    Babbush, Ryan; Kivlichan, Ian D; Wei, Annie Y; Love, Peter J; Aspuru-Guzik, Alán

    2015-01-01

    We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature. As in the first paper of this series \\cite{BabbushSparse1}, 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, which is an exponential improvement over methods based on the Trotter-Suzuki decomposition. The algorithm of this paper involves simulation under an oracle for the sparse, first quantized representation of the 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 $\\widetilde{\\cal O}(N)$ qubits, where $N$ is the number of single-particle spin-orbitals, the CI m...

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

    DEFF Research Database (Denmark)

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

    1986-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Fox, D.J.

    1983-10-01

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

  9. Ciência E Capitalismo

    OpenAIRE

    Julia Paula Motta de Souza

    2010-01-01

    Este artigo reflete sobre as relações entre a ciência moderna e o capitalismo. Historicamente a ciência moderna nasce ligada ao capitalismo, pretendendo-se impor como saber hegemônico, livre de valores e baseada em quantificações. Na presente fase neoliberal do capitalismo, na qual se acentua a tendência a transformar tudo em mercadoria, a ciência vem sendo mercantilizada e as condições de trabalho dos pesquisadores vem s...

  10. Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+.

    Science.gov (United States)

    Knecht, Stefan; Jensen, Hans Jorgen Aa; Fleig, Timo

    2008-01-07

    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 is based on the message passing interface and a distributed data model in order to efficiently exploit key features of various modern computer architectures. We exemplify the nearly linear scalability of our parallel code in large-scale multireference configuration interaction (MRCI) calculations, and we discuss the parallel speedup with respect to machine-dependent aspects. The largest sample MRCI calculation includes 1.5x10(9) Slater determinants. Using the new code we determine for the first time the full short-range electronic potentials and spectroscopic constants for the ground state and for eight low-lying excited states of the weakly bound molecular system (Rb-Ba)+ with the spin-orbit-free Dirac formalism and using extensive uncontracted basis sets. The time required to compute to full convergence these electronic states for (Rb-Ba)+ in a single-point MRCI calculation correlating 18 electrons and using 16 cores was reduced from more than 10 days to less than 1 day.

  11. Entre Deus e o diabo: mercados e interação humana nas ciências sociais Between Good and evil: markets and human interaction in the social sciences

    Directory of Open Access Journals (Sweden)

    Ricardo Abramovay

    2004-11-01

    Full Text Available A principal característica da nova sociologia econômica, que ganha prestígio crescente nos Estados Unidos e na Europa, é estudar os mercados não como mecanismos abstratos de equilíbrio, mas como construções sociais. Essa orientação, entretanto, longe de opor-se aos procedimentos da ciência econômica, é também partilhada por alguns de seus mais importantes expoentes. É bem verdade que a economia contemporânea faz jus à reputação tão difundida de ciência cinzenta, mecânica e incapaz de incorporar preceitos éticos a seus pressupostos. Mas parte importante e cada vez mais significativa da disciplina se volta justamente ao estudo de formas concretas de interação social e questiona as motivações puramente egoístas e maximizadoras postuladas axiomaticamente pela tradição neoclássica. Entre essas correntes destaca-se a nova economia institucional, cujos temas são objeto também da nova sociologia econômica. Apesar de suas diferenças de abordagem, ambas contribuem para evitar que mercados sejam encarados como soluções mágicas a todos os problemas sociais ou como formas diabolizadas de interação que a emancipação humana acabará um dia por suprimir.The main characteristic of new economic sociology, which has been mor and more prestiged in the USA and Europe recently, is to study markets as social constructions rather than as abstract balance mechanisms. Far from opposing to economic science procedures, this trend is shared by some of its most influential exponents. It is true that contemporary economics corresponds to the widely believed reputation that it is a grey and mechanical science, unable to incorporate ethical principles to its basis. However, an important part of economics is geared towards the study of concrete ways of social interaction, and questions the merelyselfish and maximizing motivations axiomatically postulated by the neoclassical tradition. Among these currents new institutional economics

  12. A low-speed wind tunnel study of vortex interaction control techniques on a chine-forebody/delta-wing configuration

    Science.gov (United States)

    Rao, Dhanvada M.; Bhat, M. K.

    1992-01-01

    A low speed wind tunnel evaluation was conducted of passive and active techniques proposed as a means to impede the interaction of forebody chine and delta wing vortices, when such interaction leads to undesirable aerodynamic characteristics particularly in the post stall regime. The passive method was based on physically disconnecting the chine/wing junction; the active technique employed deflection of inboard leading edge flaps. In either case, the intent was to forcibly shed the chine vortices before they encountered the downwash of wing vortices. Flow visualizations, wing pressures, and six component force/moment measurements confirmed the benefits of forced vortex de-coupling at post stall angles of attack and in sideslip, viz., alleviation of post stall zero beta asymmetry, lateral instability and twin tail buffet, with insignificant loss of maximum lift.

  13. NEMO-ICB (v1.0: interactive icebergs in the NEMO ocean model globally configured at coarse and eddy-permitting resolution

    Directory of Open Access Journals (Sweden)

    R. Marsh

    2014-08-01

    Full Text Available NEMO-ICB features interactive icebergs in the NEMO ocean model. Simulations with coarse (2° and eddy-permitting (0.25° global configurations of NEMO-ICB are undertaken to evaluate the influence of icebergs on sea-ice, hydrography and transports, through comparison with control simulations in which the equivalent iceberg mass flux is applied as coastal runoff, the default forcing in NEMO. Comparing a short (14 year spin-up of the 0.25° model with a computationally cheaper 105 year spin-up of the 2° configuration, calving, drift and melting of icebergs is evidently near equilibrium in the shorter simulation, justifying closer examination of iceberg influences in the eddy-permitting configuration. Freshwater forcing due to iceberg melt is most pronounced in southern high latitudes, where it is locally dominant over precipitation. Sea ice concentration and thickness in the Southern Ocean are locally increased with icebergs, by up to ~ 8 and ~ 25% respectively. Iceberg melting reduces surface salinity by ~ 0.2 psu around much of Antarctica, with compensating increases immediately adjacent to Antarctica, where coastal runoff is suppressed. Discernible effects on salinity and temperature extend to 1000 m. At many locations and levels, freshening and cooling indicate a degree of density compensation. However, freshening is a dominant influence on upper ocean density gradients across much of the high-latitude Southern Ocean, leading to weaker meridional density gradients, a reduced eastward transport tendency, and hence an increase of ~ 20% in westward transport of the Antarctic Coastal Current.

  14. Development of polaron-transformed explicitly correlated full configuration interaction method for investigation of quantum-confined Stark effect in GaAs quantum dots

    CERN Document Server

    Blanton, Christopher J; Chakraborty, Arindam

    2012-01-01

    The effect of external electric field on electron-hole correlation in GaAs quantum dots is investigated. The electron-hole Schrodinger equation in the presence of external electric field is solved using explicitly correlated full configuration interaction (XCFCI) method and accurate exciton binding energy and electron-hole recombination probability are obtained. The effect of the electric field was included in the 1-particle single component basis functions by performing variational polaron transformation. The quality of the wavefunction at small inter-particle distances was improved by using Gaussian-type geminal function that depended explicitly on the electron-hole separation distance. The parameters of the explicitly correlated function were determined variationally at each field strength. The scaling of total exciton energy, exciton binding energy, and electron-hole recombination probability with respect to the strength of the electric field was investigated. It was found that a 500 kV/cm change in elect...

  15. Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states.

    Science.gov (United States)

    Godtliebsen, Ian H; Christiansen, Ove

    2015-10-07

    It is demonstrated how vibrational IR and Raman spectra can be calculated from damped response functions using anharmonic vibrational wave function calculations, without determining the potentially very many eigenstates of the system. We present an implementation for vibrational configuration interaction and vibrational coupled cluster, and describe how the complex equations can be solved using iterative techniques employing only real trial vectors and real matrix-vector transformations. Using this algorithm, arbitrary frequency intervals can be scanned independent of the number of excited states. Sample calculations are presented for the IR-spectrum of water, Raman spectra of pyridine and a pyridine-silver complex, as well as for the infra-red spectrum of oxazole, and vibrational corrections to the polarizability of formaldehyde.

  16. Hyperfine structures and Landé g{sub J}-factors for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Verdebout, S.; Nazé, C. [Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, B 1050 Brussels (Belgium); Jönsson, P., E-mail: per.jonsson@mah.se [Faculty of Technology and Society, Group for Materials Science and Applied Mathematics, Malmö University, 205-06 Malmö (Sweden); Rynkun, P. [Institute of Theoretical Physics and Astronomy, Vilnius University, LT-01108 Vilnius (Lithuania); Godefroid, M. [Chimie Quantique et Photophysique, CP160/09, Université Libre de Bruxelles, B 1050 Brussels (Belgium); Gaigalas, G. [Institute of Theoretical Physics and Astronomy, Vilnius University, LT-01108 Vilnius (Lithuania)

    2014-09-15

    Energy levels, hyperfine interaction constants, and Landé g{sub J}-factors are reported for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations. Valence, core–valence, and core–core correlation effects are taken into account through single and double-excitations from multireference expansions to increasing sets of active orbitals. A systematic comparison of the calculated hyperfine interaction constants is made with values from the available literature.

  17. Matrix Elements for Hylleraas CI

    Science.gov (United States)

    Harris, Frank E.

    The limitation to at most a single interelectron distance in individual configurations of a Hylleraas-type multiconfiguration wave function restricts significantly the types of integrals occurring in matrix elements for energy calculations, but even then if the formulation is not handled efficiently the angular parts of these integrals escalate to create expressions of great complexity. This presentation reviews ways in which the angular-momentum calculus can be employed to systematize and simplify the matrix element formulas, particularly those for the kinetic-energy matrix elements.

  18. VELoCiRaPTORS.

    Science.gov (United States)

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

    2007-11-01

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

  19. 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

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

    Science.gov (United States)

    Walsh, Michael G; Haseeb, Ma

    2015-01-01

    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.

  1. SERS study of different configurations of pharmaceutical and natural product molecules ginsenoside Rg3 under the interaction with human serum albumin on simple self-assembled substrate.

    Science.gov (United States)

    Zhang, Wei; Bai, Xueyuan; Wang, Yingping; Zhao, Bing; Zhao, Yu; Hou, Wei; Jin, Yinping; Zhao, Daqing

    2014-01-03

    Surface-enhanced Raman scattering (SERS) and fluorescence spectroscopy were employed to probe the interaction of the pharmaceutical and natural product molecules, 20(R) and 20(S)-ginsenoside Rg3, with human serum albumin (HSA). Normal Raman spectra of 20(R) and 20(S)-ginsenoside Rg3 were obtained from solid powder on glass slide. Based on the splitting peaks near 1440 cm(-1), the stacking modes of 20(R) and 20(S)-ginsenoside Rg3 were quite different. SERS spectra of both R and S configurations were obtained from a colloidal silver surface on a self-assembled SERS substrate, the most enhanced modes of 20(R) and 20(S)-ginsenoside Rg3 were those with certain motions perpendicular to the metal surface. The SERS spectra were used to predict a common orientation geometry for the alkyl chain portion of the drugs on the colloidal surface with a minor difference in the carbocyclic rings. Nevertheless, once combined with HSA, the flexible portion of alkyl chains assumes a collectively similar conformation on the Ag surface with the glucose rings perpendicularly plugging into the hydrophobic site of HSA.

  2. 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.

  3. The structure of the hydrated electron. Part 2. A mixed quantum classical molecular dynamics - embedded cluster density functional theory: single-excitation configuration interaction study

    CERN Document Server

    Shkrob, I A; Larsen, R E; Schwartz, B J; Glover, William J.; Larsen, Ross E.; Schwartz, Benjamin J.; Shkrob, Ilya A.

    2006-01-01

    Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were extracted from these simulations and embedded in a matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory and single-excitation configuration interaction methods were then applied to these embedded clusters. The salient feature of these hybrid calculations is significant transfer (ca. 0.18) of the excess electron's charge density into the O 2p orbitals in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfc) tensors, and the IR and Raman spectra of the e-. The calculated hfc tensors were used to compute the EPR and ESEEM spectra for the ...

  4. Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description.

    Science.gov (United States)

    Gelabert, Ricard; Moreno, Miquel; Lluch, José M

    2006-01-26

    The hybrid configuration interaction singles/time dependent density functional theory approach of Dreuw and Head-Gordon [Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007] has been applied to study the potential energy landscape and accessibility of the charge-transfer pipi* excited state in the dimer of 7-azaindole, which has been traditionally considered a model for DNA base pairing. It is found that the charge-transfer pipi* excited state preferentially stabilizes the product of a single proton transfer. In this situation, the crossing between this state and the photoactive electronic state of the dimer is accessible. It is found that the charge-transfer pipi* excited state has a very steep potential energy profile with respect to any single proton-transfer coordinate and, in contrast, an extremely flat potential energy profile with respect to the stretch of the single proton-transfer complex. This is predicted to bring about a pair of rare fragments of the 7-azaindole dimer, physically separated and hence having very long lifetimes. This could have implications in the DNA base pairs of which the system is an analogue, in the form of replication errors.

  5. Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

    Institute of Scientific and Technical Information of China (English)

    Gao Feng; Yang Chuan-Lu; Hu Zhen-Yan; Wang Mei-Shan

    2007-01-01

    The potential energy curves (PECs) of the ground state (3Π) and three low-lying excited states (1∑, 3∑,1Π) of CdSe dimer have been studied by emploging quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs,the vibrational levels of the four states are determined by solving the Schr(o)dinger equation of nuclear motion, and corresponding spectroscopic contants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the 3Π state, of which the dissociation asymptote is Cd(1S) + Se(3p), is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm-1 above the ground state and the 3∑ state is the highest in the four calculated states.

  6. Polysoaps: Configurations and Elasticity

    Science.gov (United States)

    Halperin, A.

    1997-03-01

    Simple polymers are very long, flexible, linear molecules. Amphiphiles, soaps, are small molecules comprising of a part that prefers water over oil and a part that prefers oil over water. By combining the two we arrive at an interesting, little explored, class of materials: Polysoaps. These comprise of a water soluble backbone incorporating, at intervals, covalently bound amphiphilic monomers. In water, the polymerised amphiphiles aggregate into self assembled units known as micelles. This induces a dramatic modification of the spatial configurations of the polymers. What were featureless random coils now exhibit intramolecular, hierachial self organisation. Due to this self organisation it is necessary to modify the paradigms describing the large scale behaviour of these polymers: Their configurations, dimensions and elasticity. Understanding the behaviour of these polymers is of practical interest because of their wide range of industrial applications, ranging from cosmetics to paper coating. It is of fundamental interest because polysoaps are characterised by a rugged free energy landscape that is reminiscent of complex systems such as proteins and glasses. The talk concerns theoretical arguments regarding the following issues: (i) The design parameters that govern the spatial configurations of the polysoaps, (ii) The interaction between polysoaps and free amphiphiles, (iii) The effect of the intramolecular self organisation on the elasticity of the chains.

  7. The ALICE Configuration Tool

    Science.gov (United States)

    Boccioli, M.; Carena, F.; Chapeland, S.; Chibante Barroso, V.; Lechman, M.; Jusko, A.; Pinazza, O.; ALICE Collaboration

    2011-12-01

    ALICE (A Large Ion Collider Experiment) is the heavy-ion detector designed to study the physics of strongly interacting matter and the quark-gluon plasma at the CERN Large Hadron Collider (LHC). It includes 18 different sub-detectors and 5 online systems, each one made of many different components and developed by different teams inside the collaboration. The operation of a large experiment over several years to collect billions of events acquired in well defined conditions requires predictability and repeatability of the experiment configuration. The logistics of the operation is also a major issue and it is mandatory to reduce the size of the shift crew needed to operate the experiment. Appropriate software tools are therefore needed to automate daily operations. This ensures minimizing human errors and maximizing the data taking time. The ALICE Configuration Tool (ACT) is ALICE first step to achieve a high level of automation, implementing automatic configuration and calibration of the sub-detectors and online systems. This presentation describes the goals and architecture of the ACT, the web-based Human Interface and the commissioning performed before the start of the collisions. It also reports on the first experiences with real use in daily operations, and finally it presents the road-map for future developments.

  8. Formas de autonomia da ciência

    Directory of Open Access Journals (Sweden)

    Marcos Barbosa de Oliveira

    2011-01-01

    Full Text Available Na primeira parte deste ensaio, distinguimos três formas que a autonomia da ciência assume ao longo de sua história: a galileana, a vannevariana e a neoliberal. A galileana foi reivindicada por Galileu em seu conflito com a Igreja Católica. O termo "vannevariana" vem de Vannevar Bush, responsável pelo relatório Science, the endless frontier, que teve um papel fundamental na conformação das práticas científicas no período pós Segunda Guerra. A autonomia vannevariana diz respeito aos rumos da pesquisa científica. A autonomia neoliberal consiste na liberdade de cada cientista procurar financiamento para as pesquisas que deseja realizar em qualquer fonte, pública ou privada, tendo em vista apenas seu auto-interesse (intelectual e/ou econômico. Na segunda parte do ensaio, utilizamos o arcabouço conceitual e histórico proporcionado por essas distinções para discutir a questão: que forma de autonomia deve ser reivindicada pela ciência nos dias de hoje? O procedimento consiste em determinar, para cada uma das três formas, o que deve ser mantido e o que deve ser abandonado. A conclusão a que se chega é a de que a autonomia neoliberal deve ser descartada, a vannevariana restringida, e a galileana preservada.In the first part of this article, three forms that the autonomy of science has assumed in the course of its history are distinguished: the Galilean one, the Vannevarian one, and the neoliberal one. The Galilean form was claimed by Galileo in his conflict with the Catholic Church. The term "Vannevarian" comes from Vannevar Bush, responsible for the report, Science, the endless frontier, which played a crucial role in the configuration of scientific practices in the post World War II period. Vannevarian autonomy has to do with the directions of scientific research. Neoliberal autonomy consists in each scientist's freedom to search for funds for the research he intends to carry out from any source, public or private, in view only

  9. Vibrational configuration interaction using a tiered multimode scheme and tests of approximate treatments of vibrational angular momentum coupling: a case study for methane.

    Science.gov (United States)

    Mielke, Steven L; Chakraborty, Arindam; Truhlar, Donald G

    2013-08-15

    We present vibrational configuration interaction calculations employing the Watson Hamiltonian and a multimode expansion. Results for the lowest 36 eigenvalues of the zero total angular momentum rovibrational spectrum of methane agree with the accurate benchmarks of Wang and Carrington to within a mean unsigned deviation of 0.68, 0.033, and 0.014 cm(-1) for 4-mode, 5-mode, and 6-mode representations, respectively. We note that in the case of the 5-mode results, this is a factor of 10 better agreement than for 5-mode calculations reported earlier by Wu, Huang, Carter, and Bowman for the same set of eigenvalues, which indicates that the multimode expansion is even more rapidly convergent than previously demonstrated. Our largest calculations employ a tiered approach with matrix elements treated using a variable-order multimode expansion with orders ranging from 4-mode to 7-mode; strategies for assigning matrix elements to particular multimode tiers are discussed. Improvements of 7-mode coupling over 6-mode coupling are small (averaging 0.002 cm(-1) for the first 36 eigenvalues) suggesting that 7-mode coupling is sufficient to fully converge the results. A number of approximate treatments of the computationally expensive vibrational angular momentum terms are explored. The use of optimized vibrational quadratures allows rapid integration of the matrix elements, especially the vibrational angular momentum terms, which require significantly fewer quadrature points than are required to integrate the potential. We assign the lowest 243 states and compare our results to those of Wang and Carrington, who provided assignments for the same set of states. Excellent agreement is observed for most states, but our results are lower for some of the higher-energy states by as much as 20 cm(-1), with the largest deviations being for the states with six quanta of excitation in the F2 bends, suggesting that the earlier results were not fully converged with respect to the basis set. We

  10. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.

    Science.gov (United States)

    Shkrob, Ilya A; Glover, William J; Larsen, Ross E; Schwartz, Benjamin J

    2007-06-21

    Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Ax18 Ax18 A matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer (approximately 18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not allow for mixing of the excess

  11. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory : single-excitation configuration interaction study.

    Energy Technology Data Exchange (ETDEWEB)

    Shkrob, I. A.; Glover, W. J.; Larsen, R. E.; Schwartz, B. J.; Chemistry; Univ. of California at Los Angeles

    2007-06-21

    Adiabatic mixed quantum/classical (MQC) molecular dynamics (MD) simulations were used to generate snapshots of the hydrated electron in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the hydrated electron were extracted from the MQC MD simulations and embedded in a roughly 18 Angstrom x 18 Angstrom x 18 Angstrom matrix of fractional point charges designed to represent the rest of the solvent. Density functional theory (DFT) with the Becke-Lee-Yang-Parr functional and single-excitation configuration interaction (CIS) methods were then applied to these embedded clusters. The salient feature of these hybrid DFT(CIS)/MQC MD calculations is significant transfer ({approx}18%) of the excess electron's charge density into the 2p orbitals of oxygen atoms in OH groups forming the solvation cavity. We used the results of these calculations to examine the structure of the singly occupied and the lower unoccupied molecular orbitals, the density of states, the absorption spectra in the visible and ultraviolet, the hyperfine coupling (hfcc) tensors, and the infrared (IR) and Raman spectra of these embedded water cluster anions. The calculated hfcc tensors were used to compute electron paramagnetic resonance (EPR) and electron spin echo envelope modulation (ESEEM) spectra for the hydrated electron that compared favorably to the experimental spectra of trapped electrons in alkaline ice. The calculated vibrational spectra of the hydrated electron are consistent with the red-shifted bending and stretching frequencies observed in resonance Raman experiments. In addition to reproducing the visible/near IR absorption spectrum, the hybrid DFT model also accounts for the hydrated electron's 190-nm absorption band in the ultraviolet. Thus, our study suggests that to explain several important experimentally observed properties of the hydrated electron, many-electron effects must be accounted for: one-electron models that do not

  12. Geometry optimization of radicaloid systems using improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method.

    Science.gov (United States)

    Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

    2011-04-28

    The improved virtual orbital (IVO) complete active space (CAS) configuration interaction (IVO-CASCI) method is a simplified CAS self-consistent field (SCF), CASSCF, method. Unlike the CASSCF approach, the IVO-CASCI method does not require iterations beyond an initial SCF calculation, rendering the IVO-CASCI scheme computationally more tractable than the CASSCF method and devoid of the convergence problems that sometimes plague CASSCF calculations as the CAS size increases, while retaining all the essential positive benefits of the CASSCF method. Earlier applications demonstrate that the IVO-CASCI energies are at least as accurate as those from the CASSCF and provide the impetus for our recent development of the analytical derivative procedures that are necessary for a wide applicability of the IVO-CASCI approach. Here we test the ability of the analytic energy gradient IVO-CASCI approach (which can treat both closed- and open-shell molecules of arbitrary spin multiplicity) to compute the equilibrium geometries of four organic radicaloid species, namely, (i) the diradicals trimethylenemethane (TMM), 2,6-pyridyne, and the 2,6-pyridynium cation and (ii) a triradical 1,2,3-tridehydrobenzene (TDB), using various basis sets and different choices for the active space. Although these systems and related molecules have fascinated theoretical chemists for many years, their strong multireference character makes their description quite difficult with most standard many-body approaches. Thus, they provide ideal tests to assess the performance of the IVO-CASCI method. The present work demonstrates consistent agreement with far more expensive benchmark state-of-the-art ab initio calculations and thereby indicates that this new gradient method is able to describe the geometries of various radicaloids very accurately, even when small, but qualitatively correct, reference spaces are used. For example, the IVO-CASCI method leads to a monocyclic structure for the 2,6-isomers of the

  13. Main: 2CI2 [RPSD[Archive

    Lifescience Database Archive (English)

    Full Text Available 2CI2 大麦 Barley Hordeum vulgare l. Subtilisin-Chymotrypsin Inhibitor-2a Hordeum Vulg...DB; 1YPC; X-ray; I=20-83.|PDB; 2CI2; X-ray; I=1-83.|PDB; 2SNI; X-ray; I=1-83.|PDB; 3CI2...ecular weight: 9250 Da SSVEKKPEGVNTGAGDRHNLKTEWPELVGKSVEEAKKVILQDKPEAQIIVLPVGTIVTMEYRIDRVRLFVDKLDNIAQVPRVG barley_2CI2.jpg ...

  14. Main: 3CI2 [RPSD[Archive

    Lifescience Database Archive (English)

    Full Text Available 3CI2 大麦 Barley Hordeum vulgare l. Subtilisin-Chymotrypsin Inhibitor-2a Hordeum Vulg...ray; I=20-83.|PDB; 1YPC; X-ray; I=20-83.|PDB; 2CI2; X-ray; I=1-83.|PDB; 2SNI; X-ray; I=1-83.|PDB; 3CI2; NMR;... Length: 83 AA, Molecular weight: 9250 Da SSVEKKPEGVNTGAGDRHNLKTEWPELVGKSVEEAKKVILQDKPEAQIIVLPVGTIVTMEYRIDRVRLFVDKLDNIAQVPRVG barley_3CI2.jpg ...

  15. 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...

  16. A radioluminescent nuclear battery using volumetric configuration: (63)Ni solution/ZnS:Cu,Al/InGaP.

    Science.gov (United States)

    Russo, Johnny; Litz, Marc; Ray, William; Smith, Brenda; Moyers, Richard

    2017-09-14

    Energy dense power sources are critical to the development of compact, remote sensors for terrestrial and space applications. Nuclear batteries using β(-)-emitting radioisotopes possess energy densities 1000 times greater than chemical batteries. Their power generation is a function of β(-) flux saturation point relative to the planar (2D) configuration, β(-) range, and semiconductor converter. An approach to increase power density in a beta-photovoltaic (β-PV) nuclear battery is described. By using volumetric (3D) configuration, the radioisotope, nickel-63 ((63)Ni) in a chloride solution was integrated in a phosphor film (ZnS:Cu,Al) where the β(-) energy is converted into optical energy. The optical energy was converted to electrical energy via an indium gallium phosphate (InGaP) photovoltaic (PV) cell, which was optimized for low light illumination and closely matched to radioluminescence (RL) spectrum. With 15mCi of (63)Ni activity, the 3D configuration energy values surpassed 2D configuration results. The highest total power conversion efficiency (ηt) of 3D configuration was 0.289% at 200µm compared 0.0638% for 2D configuration at 50µm. The highest electrical power and ηt for the 3D configuration were 3.35 nWe/cm(2) at an activity of 30mCi and 0.289% at an activity of 15mCi, respectively. By using 3D configuration, the interaction space between the radioisotope source and scintillation material increased, allowing for significant electrical energy output, relative to the 2D configuration. These initial results represent a first step to increase nuclear battery power density from microwatts to milliwatts per 1000cm(3) with the implementation of higher energy β(-) sources. Published by Elsevier Ltd.

  17. Accurate Ab initio calculation of ionization potentials of the first-row transition metals with the configuration-interaction quantum Monte Carlo technique.

    Science.gov (United States)

    Thomas, Robert E; Booth, George H; Alavi, Ali

    2015-01-23

    Accurate ionization potentials of the first-row transition-metal atoms are obtained via the initiator full configuration quantum Monte Carlo technique, performing a stochastic integration of the electronic Schrödinger equation in exponentially large Hilbert spaces, with a mean absolute error of 0.13  kcal/mol (5 meV). This accuracy requires correlation of the 3p semicore electrons and in some cases the 3s manifold, along with extrapolation of the correlation energies to the complete-basis-set limit, and provides a new theoretical benchmark for the ionization potentials of these systems.

  18. É o marketing uma ciência

    OpenAIRE

    Bulcão, Maria Cristina Correa

    1982-01-01

    Trata da controvérsia "é o Marketing uma Ciência?" apontando, como possibilidade para o desenvolvimento de uma Ciência de Marketing, uma abordagem do Marketing como Instituição Social, implicando, entre outras coisas, na transferência de seu objeto central de estudo da transação para o mercado.

  19. Nietzsche e a Gaia ciência

    Directory of Open Access Journals (Sweden)

    Rodrigo de Souza Dantas Mendonça Pinto

    2007-12-01

    Full Text Available Este breve ensaio é uma interpretação da epígrafe escolhida por Nietzsche para seu livro gaia ciência.Através dela se pretende demonstrar em que medida a noção de 'gaia ciência', erigida a partir da compreensão do mundo como fenômeno essencialmente poético,nos leva a uma reflexão sobre o sentido e a articulação fundamental entre arte, sabedoria,conhecimento,ciêcia, filosofia,ética e educação. 

  20. Language Practices in the Ci-Classroom

    DEFF Research Database (Denmark)

    Mourtou, Eleni

    2014-01-01

    Prelingually deafened children are nowadays likely to receive a cochlear implant (ci). As these children do their language acquisition with a cochlear implant they require a constant rehabilitation and support. Educational staff is instructed on how to work with children with ci in form...... during the storytelling activity: repeat requests and questions. Whereas repeat requests are used in ci-therapy, questions have been shown to be instrumentalized for educational purposes in the setting of a school. I will reveal the educational/rehabilitational issues that are linked to these practices....

  1. 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...

  2. 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.

  3. Equilibrium Configuration of Φ4 Oscillatons

    Science.gov (United States)

    Valdez-Alvarado, Susana; Becerril, Ricardo; Ureña-López, L. Arturo

    2010-07-01

    We search for equilibrium configurations of the (coupled) Einstein-Klein-Gordon equations for the case of a real scalar field endowed with a quartic self-interaction potential. The resulting solutions are the generalizations of the (massive) oscillating soliton stars, the so-called oscillatons. Among other parameters, we estimate the mass curve of the configurations, and determine their critical mass for different values of the quartic interaction.

  4. Business Model Process Configurations

    DEFF Research Database (Denmark)

    Taran, Yariv; Nielsen, Christian; Thomsen, Peter

    2015-01-01

    Purpose – The paper aims: 1) To develop systematically a structural list of various business model process configuration and to group (deductively) these selected configurations in a structured typological categorization list. 2) To facilitate companies in the process of BM innovation......, 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...... method of data analysis. Findings - A comprehensive literature review and analysis resulted in a list of business model process configurations systematically organized under five classification groups, namely, revenue model; value proposition; value configuration; target customers, and strategic...

  5. 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.

  6. Potential energy curves for the X1∑+g, B1△g and B'1∑+g states of C2 using MRCI and approximate CI methods

    Institute of Scientific and Technical Information of China (English)

    LI; AnYang; WANG; YuBin; DOU; YuSheng; WEN; ZhenYi

    2007-01-01

    The potential energy curves for the X1∑+g, B1△g and B′1∑+g states of C2 have been studied by using MRCI and approximate CI methods, and are benchmarked against the calculations of full configuration interaction (FCI). The results obtained by MRCI method agree with the FCI very well, and even are accurate enough to compare other approximate methods as benchmark, when the calculations of FCI are not feasible. The approximate CI methods mentioned in this paper are reliable for treating chemical problems.

  7. Airport Configuration Prediction Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Airport configuration is a primary factor in various airport characteristics such as arrival and departure capacities and terminal area traffic patterns. These...

  8. CONFIGURATION GENERATOR MODEL

    Energy Technology Data Exchange (ETDEWEB)

    A. Alsaed

    2004-11-18

    ''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{sub eff} regression analysis associated with the methodology. However, the use of a k{sub 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.

  9. 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.

  10. ANALIZA NIEZAWODNOŚCI STACJI UZDATNIANIA WODY

    Directory of Open Access Journals (Sweden)

    Barbara TCHÓRZEWSKA-CIEŚLAK

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

  11. Aerobiologia: uma ciência para quem ?

    OpenAIRE

    Fabião, António; Fabião, André

    2006-01-01

    A aerobiologia pode ser definida como a ciência que estuda o material biológico e os organismos que se encontram na atmosfera, incluindo a sua libertação para a mesma, bem como a sua dispersão e transporte, deposição ou outra forma de remoção da atmos fera, e os seus impactes na vida vegetal, animal e humana. Trata-se de uma ciência interdisciplinar, com ligações a variadas áreas do conhecimento, incluindo a botânica, a ecologia, a meteorologia, a agricultura, a silvicultura e a alergologia c...

  12. Aerobiologia: uma ciência para quem ?

    OpenAIRE

    Fabião, António; Fabião, André

    2006-01-01

    A aerobiologia pode ser definida como a ciência que estuda o material biológico e os organismos que se encontram na atmosfera, incluindo a sua libertação para a mesma, bem como a sua dispersão e transporte, deposição ou outra forma de remoção da atmos fera, e os seus impactes na vida vegetal, animal e humana. Trata-se de uma ciência interdisciplinar, com ligações a variadas áreas do conhecimento, incluindo a botânica, a ecologia, a meteorologia, a agricultura, a silvicultura e a alergologia c...

  13. Language Practices in the Ci-Classroom

    DEFF Research Database (Denmark)

    Mourtou, Eleni

    2014-01-01

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

  14. Quantum solvent states and rovibrational spectra of small doped 3He clusters through the full-configuration-interaction nuclear orbital approach: The (3He)N-Cl2(X) case (N<=4)

    Science.gov (United States)

    de Lara-Castells, María Pilar; Aguirre, Néstor F.; Villarreal, Pablo; Barrio, Gerardo Delgado; Mitrushchenkov, Alexander O.

    2010-05-01

    A full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to study small doped H3e clusters [M. P. de Lara-Castells et al., J. Chem. Phys. 125, 221101 (2006)]. Our objective in this paper is to extend our previous study on (H3e)N-Cl2(B) clusters, using an enhanced implementation that allows employing very large one-particle basis sets [M. P. de Lara-Castells et al., J. Chem. Phys. 131, 194101 (2009)], and apply the method to the (H3e)N-Cl2(X) case, using both a semiempirical T-shaped and an ab initio He-dopant potential with minima at both T-shaped and linear conformations. Calculations of the ground and low-lying excited solvent states stress the key role played by the anisotropy of the He-dopant interaction in determining the global energies and the structuring of the H3e atoms around the dopant. Whereas H3e atoms are localized in a broad belt around the molecular axis in ground-state N-sized complexes with N =1-3, irrespective of using the T-shaped or the ab initio He-dopant potential function, the dopant species becomes fully coated by just four H3e atoms when the He-dopant potential also has a minimum at linear configurations. However, excited solvent states with a central ring-type clustering of the host molecule are found to be very close in energy with the ground state by using the ab initio potential function. A microscopic analysis of this behavior is provided. Additional simulations of the molecular rovibrational Raman spectra, also including excited solvent states, provide further insights into the importance of proper modeling the anisotropy of the He-dopant interaction in these weakly bound systems and of taking into account the low-lying excitations.

  15. 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).

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

    CERN Document Server

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

    2015-01-01

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

  17. Modelling [CI] emission from turbulent molecular clouds

    CERN Document Server

    Glover, Simon C O; Micic, Milica; Molina, Faviola

    2014-01-01

    We use detailed numerical simulations of the coupled chemical, thermal and dynamical evolution of the gas in a turbulent molecular cloud to study the usefulness of the [CI] 609 micron and 370 micron fine structure emission lines as tracers of cloud structure. Emission from these lines is observed throughout molecular clouds, and yet the question of what we can learn from them about the physics of the clouds remains largely unexplored. We show that the fact that [CI] emission is widespread within molecular clouds is a simple consequence of the fact that the clouds are dominated by turbulent motions. Turbulence creates large density inhomogeneities, allowing radiation to penetrate deeply into the clouds. As a result, [CI] emitting gas is found throughout the cloud, rather than being concentrated at the edges. We examine how well we can use [CI] emission to trace the structure of the cloud, and show that the integrated intensity of the 609 micron line traces column density accurately over a wide range of visual ...

  18. Etyka (w) codzienności wychowania – od nieuchronności do możliwości

    OpenAIRE

    Walczak, Anna

    2016-01-01

    Codzienność wychowania jako skrzyżowanie światów życia pedagoga i wychowanka, będąca wieloznaczną i zróżnicowaną, zmienną, bo tworzącą się, racjonalną i nieracjonalną et cetera, nie pozwala na „przycięcie” w rozmiarze uniwersalnym zasad i przewidywanych efektów etycznego działania. Jest placem gry między nieuchronnością i możliwością etycznego działania pedagogicznego. Tym samym w artykule została podważona zasadność tworzenia kodeksu etycznego jako „dokumentu” uprawomocniające...

  19. Low-lying π∗ resonances associated with cyano groups: A CAP/SAC-CI study

    Science.gov (United States)

    Ehara, Masahiro; Kanazawa, Yuki; Sommerfeld, Thomas

    2017-01-01

    The complex absorbing potential (CAP)/symmetry-adapted cluster-configuration interaction (SAC-CI) method is applied to low-lying π∗ resonance states of molecules containing one or two cyano (CN) groups. Benchmark calculations are carried out comparing the non-variational and approximate variational approach of SAC-CI and studying the selection threshold of operators. Experimental resonance positions from electron transmission spectroscopy (ETS) are reproduced provided the anticipated deviations due to vibronic effects are taken into account. Moreover, the calculated positions and widths agree well with those obtained in previous electron scattering calculations for HCN, CH3CN and their isonitriles. Based on our results, we suggest a reassignment of the experimental ETS of fumaronitrile and malononitrile. Our present results demonstrate again that the CAP/SAC-CI method reliably predicts low-lying π∗ resonances, and regarding the total numbers of molecules and resonances investigated, it is fair to say that it is presently the most extensively used high-level method in the temporary anion field.

  20. Extended relativistic configuration interaction and many-body perturbation calculations of spectroscopic data for the $n \\leq 6$ configurationsin ne-like ions between Cr XV and Kr XXVII

    CERN Document Server

    Wang, Kai; Si, Ran; Jönsson, Per; Ekman, Jörgen; Guo, Xue Lin; Li, Shuang; Long, Fei Yun; Dang, Wei; Zhao, Xiao Hui; Hutton, Roger; Chen, Chong Yang; Yan, Jan; Yang, Xu

    2016-01-01

    Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body perturbation calculations are reported for the 201 fine-structure states of the $2s^2 2p^6$, $2s^2 2p^5 3l$, $2s 2p^6 3l$, $2s^2 2p^5 4l$, $2s 2p^6 4l$, $2s^2 2p^5 5l$, and $2s^2 2p^5 6l$ configurations in all Ne-like ions between Cr XV and Kr XXVII. Calculated level energies and transition data are compared with experiments from the NIST and CHIANTI databases, and other recent benchmark calculations. The mean energy difference with the NIST experiments is only 0.05%. The present calculations significantly increase the amount of accurate spectroscopic data for the $n >3$ states in a number of Ne-like ions of astrophysics interest. A complete dataset should be helpful in analyzing new observations from the solar and other astrophysical sources, and is also likely to be useful for ...

  1. C3-symmetry Mo3S4 aminophosphino clusters combining three sources of stereogenicity: stereocontrol directed by hydrogen bond interactions and ligand configuration.

    Science.gov (United States)

    Alfonso, Carmina; Feliz, Marta; Safont, Vicent S; Llusar, Rosa

    2016-05-04

    A diastereoselective synthesis of proline containing aminophosphino cubane-type Mo3S4 clusters, (P)-[Mo3S4Cl3((1S,2R)-PPro)3]Cl (Cl) and (P)-[Mo3S4Cl3((1S,2S)-PPro)3]Cl (Cl), has been achieved in high yields by reacting the corresponding enantiomerically pure PPro ((R)- and (S)-2-[(diphenylphosphino)methyl]pyrrolidine) ligands with the Mo3S4Cl4(PPh3)3(H2O)2 complex. Circular dichroism, nuclear magnetic resonance and X-ray techniques confirm that the Cl and Cl cluster cations are diastereoisomers which combine three sources of stereogenicity provided by the cluster framework, one carbon atom of the aminophosphine ligand and the nitrogen stereogenic center. The higher stability of the (+) cation is due to stabilizing vicinal ClHN interactions as well as due to the cis-fused conformation of the bicyclic system formed upon coordination of the aminophosphine ligand.

  2. Global Value Chain Configuration

    DEFF Research Database (Denmark)

    Hernandez, Virginia; Pedersen, Torben

    2017-01-01

    This paper reviews the literature on global value chain configuration, providing an overview of this topic. Specifically, we review the literature focusing on the concept of the global value chain and its activities, the decisions involved in its configuration, such as location, the governance...... 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...

  3.  Spis treści

    Directory of Open Access Journals (Sweden)

    Mieczysław Dobija

    2014-04-01

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

  4. Hydrophobic interactions as key determinants to the KCa3.1 channel closed configuration. An analysis of KCa3.1 mutants constitutively active in zero Ca2+.

    Science.gov (United States)

    Garneau, Line; Klein, Hélène; Banderali, Umberto; Longpré-Lauzon, Ariane; Parent, Lucie; Sauvé, Rémy

    2009-01-02

    In this study we present evidence that residue Val282 in the S6 transmembrane segment of the calcium-activated KCa3.1 channel constitutes a key determinant of channel gating. A Gly scan of the S6 transmembrane segment first revealed that the substitutions A279G and V282G cause the channel to become constitutively active in zero Ca2+. Constitutive activity was not observed when residues extending from Cys276 to Ala286, other than Ala279 and Val282, were substituted to Gly. The accessibility of Cys engineered at Val275 deep in the channel cavity was next investigated for the ion-conducting V275C/V282G mutant and closed V275C channel in zero Ca2+ using Ag+ as probe. These experiments demonstrated that internal Ag+ ions have free access to the channel cavity independently of the channel conducting state, arguing against an activation gate located at the S6 segment C-terminal end. Experiments were also conducted where Val282 was substituted by residues differing in size and/or hydrophobicity. We found a strong correlation between constitutive activity in zero Ca2+ and the hydrophobic energy for side chain burial. Single channel recordings showed finally that constitutive activation in zero Ca2+ is better explained by a model where the channel is locked in a low conducting state with a high open probability rather than resulting from a change in the open/closed energy balance that would favor channel openings to a full conducting state in the absence of Ca2+. We conclude that hydrophobic interactions involving Val282 constitute key determinants to KCa3.1 gating by modulating the ion conducting state of the selectivity filter through an effect on the S6 transmembrane segment.

  5. Cognitivismo e ciência cognitiva

    Directory of Open Access Journals (Sweden)

    Marcos Barbosa de Oliveira

    1990-01-01

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

  6. Model of the Recurrent Nova CI Aql

    Science.gov (United States)

    Lederle, C.; Kimeswenger, S.

    CI Aql was observed with the Innsbruck 60cm telescope in VRIC from June to October 2001. To reproduce the resulting light curves, a geometrical model of the double star system was realized in MATLAB-code. Already existing and rather basic routines were used to implement difficult ray-tracing and rendering tasks. For the geometrical model itself an extended rim of the accretion disk and the illumination of the other components by the white dwarf turned out to be very important.

  7. Airport Configuration Prediction Project

    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...

  8. The LHCb configuration database

    CERN Document Server

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

    2005-01-01

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

  9. Firewall Configuration Errors Revisited

    CERN Document Server

    Wool, Avishai

    2009-01-01

    The first quantitative evaluation of the quality of corporate firewall configurations appeared in 2004, based on Check Point FireWall-1 rule-sets. In general that survey indicated that corporate firewalls were often enforcing poorly written rule-sets, containing many mistakes. The goal of this work is to revisit the first survey. The current study is much larger. Moreover, for the first time, the study includes configurations from two major vendors. The study also introduce a novel "Firewall Complexity" (FC) measure, that applies to both types of firewalls. The findings of the current study indeed validate the 2004 study's main observations: firewalls are (still) poorly configured, and a rule-set's complexity is (still) positively correlated with the number of detected risk items. Thus we can conclude that, for well-configured firewalls, ``small is (still) beautiful''. However, unlike the 2004 study, we see no significant indication that later software versions have fewer errors (for both vendors).

  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. ATLAS DAQ Configuration Databases

    Institute of Scientific and Technical Information of China (English)

    I.Alexandrov; A.Amorim; 等

    2001-01-01

    The configuration databases are an important part of the Trigger/DAQ system of the future ATLAS experiment .This paper describes their current status giving details of architecture,implementation,test results and plans for future work.

  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. 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...... 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....

  14. Para além da ciência: por uma gaia ciência

    OpenAIRE

    Galvão, Túlio Madson de Oliveira

    2012-01-01

    Em A gaia ciência Nietzsche irá abordar a ciência, especificamente a sua finalidade, sob uma perspectiva crítica, apontando a necessidade de um conhecimento científico mais humano e menos mecanicista, uma ciência mais próxima à arte, que ao invés de descobrir verdades, se ocupe em criar novos valores, visões e perspectivas. Ao longo da obra fica evidente a intenção do filósofo em não apenas criticar a ciência, mas também, conceber um novo método, uma nova ciência, uma gaya scienza, em alus...

  15. Para além da ciência: por uma gaia ciência

    OpenAIRE

    Galvão, Túlio Madson de Oliveira

    2012-01-01

    Em A gaia ciência Nietzsche irá abordar a ciência, especificamente a sua finalidade, sob uma perspectiva crítica, apontando a necessidade de um conhecimento científico mais humano e menos mecanicista, uma ciência mais próxima à arte, que ao invés de descobrir verdades, se ocupe em criar novos valores, visões e perspectivas. Ao longo da obra fica evidente a intenção do filósofo em não apenas criticar a ciência, mas também, conceber um novo método, uma nova ciência, uma gaya scienza, em alus...

  16. Toward a Phonetic Representation of Hand Configuration: The Thumb

    Science.gov (United States)

    Johnson, Robert E.; Liddell, Scott K.

    2012-01-01

    In this article, we present a system for the representation of the configurations of the thumb in the hand configurations of signed languages and for the interactions of the thumb with the four fingers proper. The configuration of the thumb is described as a componential combination of the descriptions of thumb opposition, abduction of the CM…

  17. Configurational information as potentially negative entropy: the triple helix model

    NARCIS (Netherlands)

    Leydesdorff, L.

    2008-01-01

    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

  18. Configurational information as potentially negative entropy: the triple helix model

    NARCIS (Netherlands)

    Leydesdorff, L.

    2008-01-01

    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 stabilizati

  19. Reference frame for Product Configuration

    DEFF Research Database (Denmark)

    Ladeby, Klaes Rohde; Oddsson, Gudmundur Valur

    2011-01-01

    on configuration systems in the shape of anecdotal reporting on the development of information systems that perhaps support the configuration task – perhaps not. Consequently, the definition of configuration has become ambiguous as different research groups defines configuration differently. This paper propose...... 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...

  20.  Spis treści

    Directory of Open Access Journals (Sweden)

    ANNA BARTOSZEWICZ

    2015-03-01

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

  1. The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

    Science.gov (United States)

    Palmer, Michael H.; McNab, Hamish; Reed, David; Pollacchi, Anne; Walker, Isobel C.; Guest, Martyn F.; Siggel, Michele R. F.

    1997-01-01

    The VUV electronic absorption spectrum of 1,2,4,5-tetrazine has been re-investigated, and together with electron energy-loss spectra has led to identification of a number of new excited states. The valence and Rydberg excited states have been studied by multi-reference multi-root configuration interaction studies using MRDCI techniques. Initial studies with the RPA and TDA methods gave almost identical results for the excitation energies, but there is a substantial energy-lowering in the MRDCI calculations, which improves agreement with experiment substantially; these differences are a result of the double, triple and quadruple excited reference configurations included in the reference set of the latter method. The 1ππ ∗ excitations are calculated rather higher than experiment, except for the lowest-lying (weak) 1B 2u state at 5.0 eV. The calculated order for the next three ππ ∗ states is 1B 1u (weak) followed by 1B 2u (strong) and 1B 1u (strong), the last two bands being responsible for the dominant absorption near 7.5 and 8.5 eV. All of this group of four bands involve excitations from the pair of MOs 1b 2g and 1b 1g into the 1a u∗ and 4b 3u∗ VMOs. The sequence of nπ ∗ stakes are in a similar order to the ππ ∗ excitations, with respect to the upper state, and the two lowest singlet states, 1B 3u and 1A u are reasonably well determined. The triplet states follow a similar order to the singlets, and again the dominance of the effect of the two lowest VMOs is demonstrated, but considerable differences between the weighting of leading configurations occurs between singlet and triplet manifolds. The non-diagonal TDA method has been used to reconsider the UV-photoelectron spectrum. The ionisation potentials for tetrazine are reinterpreted with the first three bands being regrouped into 1, 2, 2 ionisations respectively. The ground state properties of tetrazine suggest that the NQR spectrum will show a principal axis 14N quadrupole coupling constant

  2. Kuhn e as ciências sociais

    Directory of Open Access Journals (Sweden)

    Jesus de Paula Assis

    1993-12-01

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

  3. Ascoltando il cuore quando ci parla

    Directory of Open Access Journals (Sweden)

    Maria Grazia Soldati

    2011-04-01

    Full Text Available La scrittura di sé è approccio educativo, di cura, in cui la posta in gioco è la possibilità di attivare parti di sé inespresse, scommette sul desiderio di un divenire, di un modo di essere in cui sia possibile stare nel presente in modo creativo, di pensarlo e trasfigurarlo con narrazioni ed incontri tra persone. Oggi c’è una povertà di relazioni umane, c’è una perdita di linguaggio: accade quindi che le singolarità si spengono. Ma ognuno di noi ha una singolarità parlante, che ha bisogno di essere ascoltata. È un bisogno simbolico prima che psicologico. E questo spiega la necessità di spazi dove la propria storia di vita sia ascoltata, perché nel nostro presente ci sia tanto interesse per il biografico C’è la necessità di pratiche che aiutano a cercare forme di vita che siano più vive e più desiderabili. C’è la necessità di contesti dove sperimentare un percorso che cerchi le parole per dirsi, per cercare un legame soggettivo tra sé e ciò che si dice, si scrive, in un percorso di comunicazione, di auto-conoscenza, di comprensione.

  4. Wycena należności kredytowycha standardy sprawozdawczości finansowej

    Directory of Open Access Journals (Sweden)

    Izabela Emerling

    2009-12-01

    Full Text Available Jednym z najistotniejszych obszarów działalności banków komercyjnych jest działalność kredytowa, której sposób ujęcia w księgach rachunkowych i sprawozdaniach finansowych determinuje obraz sytuacji majątkowej i finansowej odzwierciedlony w sprawozdawczości finansowej banku komercyjnego. Podstawowym celem artykułu jest zbadanie ujęcia w sprawozdaniach finansowych banków komercyjnych różnych form działalności kredytowej i ich metod wyceny. Zastosowanie różnych metod wyceny bilansowej wierzytelności kredytowych wpływa na obraz sytuacji majątkowej i finansowej banku komercyjnego.

  5. 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.

  6. 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...

  7. Electronically configured battery pack

    Energy Technology Data Exchange (ETDEWEB)

    Kemper, D.

    1997-03-01

    Battery packs for portable equipment must sometimes accommodate conflicting requirements to meet application needs. An electronically configurable battery pack was developed to support two highly different operating modes, one requiring very low power consumption at a low voltage and the other requiring high power consumption at a higher voltage. The configurable battery pack optimizes the lifetime and performance of the system by making the best use of all available energy thus enabling the system to meet its goals of operation, volume, and lifetime. This paper describes the cell chemistry chosen, the battery pack electronics, and tradeoffs made during the evolution of its design.

  8. Multi dimentional modeling of a CI engine

    Energy Technology Data Exchange (ETDEWEB)

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

    2011-07-01

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

  9. Natureza e ciências sociais

    Directory of Open Access Journals (Sweden)

    Gloria Maria Vargas

    2003-12-01

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

  10. Atomic and magnetic configurational energetics by the generalized perturbation method

    DEFF Research Database (Denmark)

    Ruban, Andrei V.; Shallcross, Sam; Simak, S.I.

    2004-01-01

    It is shown that, using the generalized perturbation method (GPM) with screened Coulomb interactions that ensures its consistency with the force theorem, one is able to obtain effective interactions that yield an accurate and physically transparent description of configurational energetics...

  11. 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.

  12. DNS BIND Server Configuration

    Directory of Open Access Journals (Sweden)

    Radu MARSANU

    2011-01-01

    Full Text Available After a brief presentation of the DNS and BIND standard for Unix platforms, the paper presents an application which has a principal objective, the configuring of the DNS BIND 9 server. The general objectives of the application are presented, follow by the description of the details of designing the program.

  13. 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…

  14. Generation Favorable Institutional Configuration Regional Business Environment

    Directory of Open Access Journals (Sweden)

    Natalia Zinovievna Solodilova

    2014-12-01

    Full Text Available This article discusses the theoretical issues of creating an enabling business environment, which is the base platform for the successful development of entrepreneurship in the regions. Provides A definition of a favorable institutional configuration of the regional business environment, which refers to forms of implementing the basic institutions and other regional institutions, taking into account existing regional system of formal and informal interaction between economic actors. States that despite the measures taken, the landscape of the Russian business community in terms of regions, remains uneven, with different indices of investment and business attractiveness, there is differentiation in business conditions in the regions with similar natural and geographical conditions and resource potential, which is primarily determined by , differences in the institutional configuration of the regional business environment and quality of interaction among the business community of the region. Hypothesis about the impossibility of creating a favorable business environment, institutional configurations at the same time in all regions of the country, as well as its limited duration. Conducted theoretical and probabilistic analysis of the parameters of creating an enabling institutional configuration of the business environment in the Russian regions. Grounded approach whereby institutional configuration of regional business environment, may be subject to management and control actions through targeted by the regional authorities can accept the specified (favorable to the business community parameters. The necessity of planning and effective management of a favorable institutional configuration of the business environment by regional authorities to increase the period of its existence.

  15. Complex configuration analysis at transonic speeds

    Science.gov (United States)

    Boppe, C. W.; Aidala, P. V.

    1980-01-01

    Advanced performance requirements of new combat and transport aircraft together with design time constraints intensify the development and application of three dimensional computational analyses. A computational method which was developed for the specific purpose of providing an engineering analysis of complex aircraft configurations at transonic speeds. Particular attention is given to the recently incorporated wing viscous interaction and canard capabilities. The treatment of fuselage fairings, nacelles, and pylons is reviewed. The means for keeping computing resources at reasonable levels are identified. Three configurations were selected for correlations with experimental data. Taken together, the comparisons illustrate the full extent of current analysis capabilities. The configurations include: (1) a wing fuselage canard fighter; (2) a transport with fuselage fairings, four nacelles, four pylons; and (3) a space vehicle which includes an external fuel tank and rocket boosters (transonic launch configuration).

  16. 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...

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

    Directory of Open Access Journals (Sweden)

    Alberto Villani

    2001-01-01

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

  18. Spectroscopic investigations on NO+(X1∑+, a3∑+,A1Ⅱ) ion using multi-reference configuration interaction method and correlation-consistent sextuple basis set augmented with diffuse functions

    Institute of Scientific and Technical Information of China (English)

    Zhang Jin-Ping; Cheng Xin-Lu; Zhang Hong; Yang Xiang-Dong

    2011-01-01

    Three low-lying electronic states (X1∑+, a3∑+, and A1Ⅱ) of NO+ ion are studied using the complete active space self-consistent-field (CASSCF) method followed by highly accurate valence internally contracted multi-reference configuration interaction (MRCI) approach in combination of the correlation-consistent sextuple basis set augmented with diffuse functions, aug-cc-pV6Z. The potential energy curves (PECs) of the NO+(X1∑+, a3∑+, A1Ⅱ) are calculated. Based on the PECs, the spectroscopic parameters Re, De, ωe, ωeXe, αe, Be, and D0 are reproduced, which are in excellent agreement with the available measurements. By numerically solving the radial Schr(o)dinger equation of nuclear motion using the Numerov method, the first 20 vibrational levels, inertial rotation and centrifugal distortion constants of NO+(X1∑+, a3∑+, A1Ⅱ) ion are derived when the rotational quantum number J is equal to zero (J = 0)for the first time, which accord well with the available measurements. Finally, the analytical potential energy functions of these states are fitted, which are used to accurately derive the first 20 classical turning points when J = 0. These results are compared in detail with those of previous investigations reported in the literature.

  19. Comparative Study of Multiplet Structures of Mn4+ in K2SiF6, K2GeF6, and K2TiF6 Based on First-Principles Configuration-Interaction Calculations

    Science.gov (United States)

    Novita, Mega; Ogasawara, Kazuyoshi

    2012-02-01

    We performed first-principles configuration-interaction calculations of multiplet energies for Mn4+ in K2SiF6, K2GeF6, and K2TiF6 crystals. The results indicate that corrections based on a single-electron calculation are effective for the prediction of 4A2 → 4T2 and 4A2 → 4T1a transition energies, while such corrections are not necessary for the prediction of the 4A2 → 2E transition energy. The cluster size dependence of the multiplet energies is small. However, the 4A2 → 2E transition energy is slightly improved by using larger clusters including K ions. The theoretical multiplet energies are improved further by considering the lattice relaxation effect. As a result, the characteristic multiplet energy shifts depending on the host crystal are well reproduced without using any empirical parameters. Although K2GeF6 and K2TiF6 have lower symmetry than K2SiF6, the results indicate that the variation of the multiplet energy is mainly determined by the Mn-F bond length.

  20. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

    Science.gov (United States)

    Zhang, Xing; Herbert, John M.

    2015-12-01

    We revisit the formalism of the spin-adapted, spin-flip (SA-SF) configuration-interaction singles (CIS) method based on a tensor equation-of-motion formalism that affords proper spin eigenstates without sacrificing single-reference simplicity. Matrix elements for SA-SF-CIS are then modified in a manner similar to collinear spin-flip time-dependent density functional theory (SF-TDDFT), to include a DFT exchange-correlation correction. The performance of this method, which we call SA-SF-DFT, is evaluated numerically and we find that it systematically improves the energies of electronic states that exhibit significant spin contamination within the conventional SF-TDDFT approach. The new method cures the state assignment problem that plagues geometry optimizations and ab initio molecular dynamics simulations using traditional SF-TDDFT, without sacrificing computational efficiency, and furthermore provides correct topology at conical intersections, including those that involve the ground state, unlike conventional TDDFT. As such, SA-SF-DFT appears to be a promising method for generating excited-state potential energy surfaces at DFT cost.

  1. Geneza modeli efektywności organizacyjnej

    OpenAIRE

    Ziębicki, Bernard

    2008-01-01

    The definition of organizational effectiveness was drafted. The interactions between management theories and models of organizational effectiveness were described. The current models of organizational effectiveness were also shown. At the end hypothesis connected with origin, evaluation and usage of models of organizational effectiveness in organizations appraisal were presented.

  2. Static Code Analysis with Gitlab-CI

    CERN Document Server

    Datko, Szymon Tomasz

    2016-01-01

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

  3. Modular small hydro configuration

    Science.gov (United States)

    1981-09-01

    Smaller sites (those under 750 kilowatts) which previously were not attractive to develop using equipment intended for application at larger scale sites, were the focal point in the conception of a system which utilizes standard industrial components which are generally available within short procurement times. Such components were integrated into a development scheme for sites having 20 feet to 150 feet of head. The modular small hydro configuration maximizes the use of available components and minimizes modification of existing civil works. A key aspect of the development concept is the use of a vertical turbine multistage pump, used in the reverse mode as a hydraulic turbine. The configuration allows for automated operation and control of the hydroelectric facilities with sufficient flexibility for inclusion of potential hydroelectric sites into dispersed storage and generation (DSG) utility grid systems.

  4. 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...

  5. Computational methods for stellerator configurations

    Energy Technology Data Exchange (ETDEWEB)

    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.

  6. Assembly of filamentary void galaxy configurations

    NARCIS (Netherlands)

    Rieder, Steven; van de Weijgaert, Rien; Cautun, Marius; Beygu, Burcu; Zwart, Simon Portegies

    2013-01-01

    We study the formation and evolution of filamentary configurations of dark matter haloes in voids. Our investigation uses the high-resolution Lambda cold dark matter simulation CosmoGrid to look for void systems resembling the VGS_31 elongated system of three interacting galaxies that was recently

  7. Automatic Configuration in NTP

    Institute of Scientific and Technical Information of China (English)

    Jiang Zongli(蒋宗礼); Xu Binbin

    2003-01-01

    NTP is nowadays the most widely used distributed network time protocol, which aims at synchronizing the clocks of computers in a network and keeping the accuracy and validation of the time information which is transmitted in the network. Without automatic configuration mechanism, the stability and flexibility of the synchronization network built upon NTP protocol are not satisfying. P2P's resource discovery mechanism is used to look for time sources in a synchronization network, and according to the network environment and node's quality, the synchronization network is constructed dynamically.

  8. SIM Configuration Evolution

    Science.gov (United States)

    Aaron, Kim M.

    2000-01-01

    The Space Interferometry Mission (SIM) is a space-based 10 m baseline Michelson interferometer. Planned for launch in 2005 aboard a Delta III launch vehicle, or equivalent, its primary objective is to measure the positions of stars and other celestial objects with an unprecedented accuracy of 4 micro arc seconds. With such an instrument, tremendous advancement can be expected in our understanding of stellar and galactic dynamics. Using triangulation from opposite sides of the orbit around the sun (i.e. by using parallax) one can measure the distance to any observable object in our galaxy. By directly measuring the orbital wobble of nearby stars, the mass and orbit of planets can be determined over a wide range of parameters. The distribution of velocity within nearby galaxies will be measurable. Observations of these and other objects will improve the calibration of distance estimators by more than an order of magnitude. This will permit a much better determination of the Hubble Constant as well as improving our overall understanding of the evolution of the universe. SIM has undergone several transformations, especially over the past year and a half since the start of Phase A. During this phase of a project, it is desirable to perform system-level trade studies, so the substantial evolution of the design that has occurred is quite appropriate. Part of the trade-off process has addressed two major underlying architectures: SIM Classic; and Son of SIM. The difference between these two architectures is related to the overall arrangement of the optical elements and the associated metrology system. Several different configurations have been developed for each architecture. Each configuration is the result of design choices that are influenced by many competing considerations. Some of the more important aspects will be discussed. The Space Interferometry Mission has some extremely challenging goals: millikelvin thermal stability, nanometer stabilization of optics

  9. Control Configuration Selection for Multivariable Descriptor Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2012-01-01

    is needed to be controlled, is either in the descriptor form or can be represented in the descriptor form. Singular systems and the differential algebraic equation (DAE) systems are among these systems. Descriptor systems appear in the variety of fields to describe the practical processes ranging from power...... systems, hydraulic systems to heat transfer, and chemical processes. The focus of this paper is on the problem of control configuration selection for multivariable descriptor systems. A gramian-based interaction measure for control configuration selection of such processes is described in this paper...

  10. TWRS Configuration management program plan

    Energy Technology Data Exchange (ETDEWEB)

    Vann, J.M.

    1996-06-03

    The TWRS Configuration Management Program Plan (CMPP) integrates technical and administrative controls to establish and maintain consistency among requirements, product configuration, and product information for TWRS products during all life cycle phases. This CMPP will be used by TWRS management and configuration management personnel to establish and manage the technical and integrated baselines and controls and status changes to those baselines.

  11. Counterintuitive Behaviors in Configuration Mixing

    CERN Document Server

    Yu, Xiaofei; Robinson, Shadow

    2016-01-01

    By starting with a simple configurations of 2 neutrons in a single j shell we hare able to learn the effects of high lying configurations on physical properties such as nuclear magnetic g factors. Some counterintuitive results are found when both high lying spin orbit partners are allowed to admix with the basic configuration.

  12. Concealed configuration mixing and shape coexistence in the platinum nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Garcia-Ramos, J. E.; Hellemans, V.; Heyde, K. [Departamento de Fisica Aplicada, Universidad de Huelva, 21071 Huelva (Spain); Universite Libre de Bruxelles, Physique Nucleaire Theorique et Physique Mathematique, CP229, B-1050 Brussels (Belgium); Department of Physics and Astronomy, Ghent University, Proeftuinstraat 86, B-9000 Gent (Belgium)

    2012-10-20

    The role of configuration mixing in the Pt region is investigated. The nature of the ground state changes smoothly, being spherical around mass A{approx} 174 and A{approx} 192 and deformed around the mid-shell N= 104 region. Interacting Boson Model with configuration mixing calculations are presented for deformations and isotope shifts. The assumption of the existence of two configurations with very different deformation provides a simple framework to explain the observed isotope shifts systematics.

  13. Configuring the autism epidemic

    DEFF Research Database (Denmark)

    Christensen, Fie Lund Lindegaard; Seeberg, Jens

    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....

  14. Absolute configuration of isovouacapenol C

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2010-08-01

    Full Text Available The title compound, C27H34O5 {systematic name: (4aR,5R,6R,6aS,7R,11aS,11bR-4a,6-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl benzoate}, is a cassane furanoditerpene, which was isolated from the roots of Caesalpinia pulcherrima. The three cyclohexane rings are trans fused: two of these are in chair conformations with the third in a twisted half-chair conformation, whereas the furan ring is almost planar (r.m.s. deviation = 0.003 Å. An intramolecular C—H...O interaction generates an S(6 ring. The absolute configurations of the stereogenic centres at positions 4a, 5, 6, 6a, 7, 11a and 11b are R, R, R, S, R, S and R, respectively. In the crystal, molecules are linked into infinite chains along [010] by O—H...O hydrogen bonds. C...O [3.306 (2–3.347 (2 Å] short contacts and C—H...π interactions also occur.

  15. XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: accurate study with SAC/SAC-CI combined with dipped adcluster model.

    Science.gov (United States)

    Ishikawa, Atsushi; Nakatsuji, Hiroshi

    2013-08-01

    O1s core-electron binding energies (CEBE) of the atomic oxygens on different Ag surfaces were investigated by the symmetry adapted cluster-configuration interaction (SAC-CI) method combined with the dipped adcluster model, in which the electron exchange between bulk metal and adsorbate is taken into account properly. Electrophilic and nucleophilic oxygens (O(elec) and O(nuc)) that might be important for olefin epoxidation in a low-oxygen coverage condition were focused here. We consider the O1s CEBE as a key property to distinguish the surface oxygen states, and series of calculation was carried out by the Hartree-Fock, Density functional theory, and SAC/SAC-CI methods. The experimental information and our SAC/SAC-CI results indicate that O(elec) is the atomic oxygen adsorbed on the fcc site of Ag(111) and that O(nuc) is the one on the reconstructed added-row site of Ag(110) and that one- and two-electron transfers occur, respectively, to the O(elec) and O(nuc) adclusters from the silver surface.

  16. 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....

  17. Integrating configuration workflows with project management system

    Science.gov (United States)

    Nilsen, Dimitri; Weber, Pavel

    2014-06-01

    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.

  18. (re)new configurations

    DEFF Research Database (Denmark)

    2012-01-01

    Whereas many good things can be said about the ability of digital media to facilitate creative transformations the actual reconfiguration that is taking place in the interactive media art field has only been superficially documented and understood. The practice-based innovation and process of ‘re...

  19. How Configural Is the Configural Superiority Effect? A Neuroimaging Investigation of Emergent Features in Visual Cortex.

    Science.gov (United States)

    Fox, Olivia M; Harel, Assaf; Bennett, Kevin B

    2017-01-01

    The perception of a visual stimulus is dependent not only upon local features, but also on the arrangement of those features. When stimulus features are perceptually well organized (e.g., symmetric or parallel), a global configuration with a high degree of salience emerges from the interactions between these features, often referred to as emergent features. Emergent features can be demonstrated in the Configural Superiority Effect (CSE): presenting a stimulus within an organized context relative to its presentation in a disarranged one results in better performance. Prior neuroimaging work on the perception of emergent features regards the CSE as an "all or none" phenomenon, focusing on the contrast between configural and non-configural stimuli. However, it is still not clear how emergent features are processed between these two endpoints. The current study examined the extent to which behavioral and neuroimaging markers of emergent features are responsive to the degree of configurality in visual displays. Subjects were tasked with reporting the anomalous quadrant in a visual search task while being scanned. Degree of configurality was manipulated by incrementally varying the rotational angle of low-level features within the stimulus arrays. Behaviorally, we observed faster response times with increasing levels of configurality. These behavioral changes were accompanied by increases in response magnitude across multiple visual areas in occipito-temporal cortex, primarily early visual cortex and object-selective cortex. Our findings suggest that the neural correlates of emergent features can be observed even in response to stimuli that are not fully configural, and demonstrate that configural information is already present at early stages of the visual hierarchy.

  20. Backside configured surface plasmonic enhancement

    Energy Technology Data Exchange (ETDEWEB)

    Gu, Guiru; Lu, Xuejun, E-mail: xuejun-lu@uml.edu [Department of Electrical and Computer Engineering, University of Massachusetts Lowell, One University Avenue, Lowell, MA 01854 (United States); Vaillancourt, Jarrod [Applied NanoFemto Technologies, LLC, 181 Stedman St. 2, Lowell, MA 01851 (United States)

    2014-03-31

    In this work, we fabricated, measured and compared the quantum dots infrared photodetector enhancement by the top- and backside- configured plasmonic structures. The backside configured plasmonic structure can provide much higher device performance enhancement. Furthermore, the excitation of the surface plasmonic waves by the top- and backside- configured plasmonic structures was analyzed. Detailed simulation results of the electric field at different wavelength from top illumination and backside illumination were provided. The stronger electric field from the backside illumination attributed to the higher enhancement.

  1. 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...... interaction between a human operator and an artificial actor or agent. We can apply insights from puppetry to develop culturally-aware robots. Here we describe the development of a robotic marionette theatre wherein robotic controllers assume the role of human puppeteers. The system has been built, tested...

  2. 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.

  3. Typology of Product Configuration Systems

    DEFF Research Database (Denmark)

    Jensen, Klaes Ladeby; Edwards, Kasper; Haug, Anders

    2007-01-01

    Many organisations are moving from mass production to mass customization. Product configuration systems (PCS) are increasingly seen as an interesting option for firms who wish to pursue a strategy with a high degree of product variance while retaining a low cost of specifying the product. To become...... more specific in relation to how product configuration systems can support mass customization, it is necessary to understand how different product configuration systems can be classified, and how these differ. This paper presents a typology of product configuration systems based on the five kinds...

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

    Directory of Open Access Journals (Sweden)

    Thelma Lopes

    2005-01-01

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

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

    DEFF Research Database (Denmark)

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

    2015-01-01

    participated in a short intensive training program involving group-based music making activities (e.g. rapping and singing) and self-administered computer based listening exercises. Testing of music and speech discrimination was carried out before and after the program for the CI users and in two sessions......The purpose of this study was to examine 1) the potential effects of an intensive musical ear training program on the perception of music and speech in prelingually hearing impaired adolescent cochlear implant (CI) users and 2) these adolescents’ music engagement. Eleven adolescent CI users...... participants significantly outperformed the CI users in all music and speech discrimination tests except melodic contour. Despite their poor music discrimination abilities, the CI users reported levels of music engagement and enjoyment that were comparable to the NH group. The CI participants showed high...

  6. Nowe zasady działalności firm audytorskich

    Directory of Open Access Journals (Sweden)

    Kazimierz Sawicki

    2009-03-01

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

  7. CI og det døvblinde barn

    DEFF Research Database (Denmark)

    Dammeyer, Jesper Herup

    2005-01-01

    I den følgende artikel præsenterer jeg en diskussion af temaer omkring CI til døve og døvblinde børn og et treårigt psykologisk forskningsprojekt omkring CI.......I den følgende artikel præsenterer jeg en diskussion af temaer omkring CI til døve og døvblinde børn og et treårigt psykologisk forskningsprojekt omkring CI....

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

    Science.gov (United States)

    Harris, Frank E

    2016-05-28

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

  9. 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...... and contents of such a course....

  10. Heisenberg model and Rigged Configurations

    CERN Document Server

    Giri, Pulak Ranjan

    2015-01-01

    We show a correspondence of all the solutions of the spin-1/2 isotropic Heisenberg model for N=12 to the rigged configurations based on the comparison of the set of Takahashi quantum numbers in lexicographical order with the set of riggings of the rigged configurations in co-lexicographical order.

  11. Configurational entropy of glueball states

    Science.gov (United States)

    Bernardini, Alex E.; Braga, Nelson R. F.; da Rocha, Roldão

    2017-02-01

    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.

  12. Application of Configurators in Networks

    DEFF Research Database (Denmark)

    Malis, Martin; Hvam, Lars

    2003-01-01

    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....

  13. Do estilo em ciência e em história das ciências

    Directory of Open Access Journals (Sweden)

    Michel Paty

    2012-08-01

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

  14. 基于原子晶体构型的高压固氩中的多体相互作用%Many-body interaction of highly compressed solid argon based on atomic crystal configuration

    Institute of Scientific and Technical Information of China (English)

    郑兴荣; 付云; 付文羽; 李向富; 李继弘

    2015-01-01

    X射线衍射实验显示固氩是面心立方( fcc)晶格结构,目前对晶体氩的研究只限于两体,三体以及四体相互作用势。本文利用多体展开方法和超分子单、双(三)重激发耦合簇理论(CCSD(T))对固氩fcc晶格结构的三体和四体的几何构型、几何参数、不同体积下所有三体和四体构型的势能以及各构型所占比例等几个方面进行了准确的量子化学计算。结果表明:所有三体构型中对总的三体势能贡献最大的是构型1、构型6、构型12和构型23;三体势及其交换部分和色散部分的计算结果与现有解析经验势在长程部分符合得非常好,但在短程部分有较小差异。所有的四体构形中对总的四体势能贡献最大的是构型1,构型2,构型4,构型5,构型7和构型8;四体势及其交换势部分和色散部分的计算结果尚无解析经验势可比较。利用这些特殊构型的相关数据并结合其它构型,可拟合出更准确的三体经验势函数及其参数,也为拟合四体经验势函数及其参数提供了重要的参考价值。%X-ray diffraction experiments shows that solid argon is a face-centered cubic crystal structure ( fcc structure). At present, crystal argon is studied involving two-, three- and four-body potentials. Using the many-body expansion method and the double cluster with full single and double excitations plus perturbative treatment of triples ( CCSD( T) ) , the properties of fcc structure for solid argon which include geometrical config-uration, geometrical parameters, potential energy of three- and four-body potentials and the proportion of all configurations at different volumes were accurately calculated. It is concluded that the configuration 1 , 6 , 12 and 23 play most important role in all three-body potential configurations. The calculation results of three-body po-tential, exchange potential and dispersion potential are in good agreement with the analytic experience

  15. Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI

    Science.gov (United States)

    Pipolo, Silvio; Corni, Stefano; Cammi, Roberto

    2017-02-01

    The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion (EOM) for the apparent solvent polarization charges that generate the reaction field in the Polarizable Continuum Model (PCM) for solvation and we have coupled them to a real-time time-dependent density functional theory (RT TDDFT) description of the solute [S. Corni et al., J. Phys. Chem. A 119, 5405 (2014)]. Here we present an extension of the EOM-PCM approach to a Time-Dependent Configuration Interaction (TD CI) description of the solute dynamics, which is free from the qualitative artifacts of RT TDDFT in the adiabatic approximation. As tests of the developed approach, we investigate the solvent Debye relaxation after an electronic excitation of the solute obtained either by a π pulse of light or by assuming the idealized sudden promotion to the excited state. Moreover, we present EOM for the Onsager solvation model and we compare the results with PCM. The developed approach provides qualitatively correct real-time evolutions and is promising as a general tool to investigate the electron dynamics elicited by external electromagnetic fields for molecules in solution.

  16. On {P2,Ci| i≥3 -covered Graphs%关于{P2, Ci| i≥3}-覆盖图

    Institute of Scientific and Technical Information of China (English)

    马润年

    2000-01-01

    Let G be a graph. If each edge of G belongs to a P2,Ci | i≥3 -factor, then graph G is called P2, Ci | i≥3-covered graph. In this paper, it is proved that a connected nonbipartitegraph G is a P2, Ci | i≥3 -covered graph if and only if i(G-S) |S|-1 for all S V(G), = S = V(G).%设G是一个图,若对于G的任意一边G都有P2, Ci | i≥3 -因子含有这条边,则称G是 P2, Ci| i≥3 -覆盖图.本文给出连通非二分图G是P2, Ci | i≥3 -覆盖图的充要条件为任给S V(G), V(G) = S = 有 i (G-S) |S|-1成立.

  17. Interactions

    DEFF Research Database (Denmark)

    The main theme of this anthology is the unique interaction between mathematics, physics and philosophy during the beginning of the 20th century. Seminal theories of modern physics and new fundamental mathematical structures were discovered or formed in this period. Significant physicists...... such as Lorentz and Einstein as well as mathematicians such as Poincare, Minkowski, Hilbert and Weyl contributed to this development. They created the new physical theories and the mathematical disciplines that play such paramount roles in their mathematical formulations. These physicists and mathematicians were...

  18. Role of apolipoprotein CI in lipid metabolism and bacterial sepsis

    NARCIS (Netherlands)

    Berbée, Jimmy Fransiscus Paulus

    2007-01-01

    The research described in this thesis focussed on the role of apolipoproteins in lipid metabolism, inflammation and bacterial sepsis, with specific emphasis on apoCI. From studies in human APOC1¬-transgenic and apoc1-/- mice, we were able to identify apoCI as a potent inhibitor of triglyceride hydro

  19. Rosette Central Configurations, Degenerate central configurations and bifurcations

    CERN Document Server

    Lei, Jinzhi

    2009-01-01

    In this paper we find a class of new degenerate central configurations and bifurcations in the Newtonian $n$-body problem. In particular we analyze the Rosette central configurations, namely a coplanar configuration where $n$ particles of mass $m_1$ lie at the vertices of a regular $n$-gon, $n$ particles of mass $m_2$ lie at the vertices of another $n$-gon concentric with the first, but rotated of an angle $\\pi/n$, and an additional particle of mass $m_0$ lies at the center of mass of the system. This system admits two mass parameters $\\mu=m_0/m_1$ and $\\ep=m_2/m_1$. We show that, as $\\mu$ varies, if $n> 3$, there is a degenerate central configuration and a bifurcation for every $\\ep>0$, while if $n=3$ there is a bifurcations only for some values of $\\epsilon$.

  20. Ciência das Redes: Aspectos Epistemológicos

    OpenAIRE

    Cavalcante, Gustavo Vaconcelos

    2011-01-01

    Na época da escrita deste documento observa-se o alvorecer de uma nova ciência - A “Ciência das Redes”. Esta ciência, que por sua própria natureza já nasce com característica transdisciplinar, vem procurar buscar respostas aos desafios do novo milênio. A Ciência das Redes encontra-se ainda em sua infância e necessita demonstrar a sua robustez como ciência e para isso a busca de seus fundamentos epistemológicos é condição fundamental. O objetivo central deste trabalho é o de buscar bases epis...

  1. Ciência das Redes: Aspectos Epistemológicos

    Directory of Open Access Journals (Sweden)

    Gustavo Vaconcelos Cavalcante

    2011-04-01

    Full Text Available Na época da escrita deste documento observa-se o alvorecer de uma nova ciência - A “Ciência das Redes”. Esta ciência, que por sua própria natureza já nasce com característica transdisciplinar, vem procurar buscar respostas aos desafios do novo milênio. A Ciência das Redes encontra-se ainda em sua infância e necessita demonstrar a sua robustez como ciência e para isso a busca de seus fundamentos epistemológicos é condição fundamental. O objetivo central deste trabalho é o de buscar bases epistemológicas e transdisciplinares para a Ciência das Redes. Para alcançar este objetivo foi utilizado como fundamentação para a construção de um modelo epistemológico: o conceito de “Rizoma” oriundo dos trabalhos filosóficos de Gilles Deleuze e Felix Guattari, o “Pensamento Complexo” baseado na obra de Edgar Morin e as propriedades oriundas da Ciência das Redes

  2.  Dylematy harmonizacji rachunkowości

    Directory of Open Access Journals (Sweden)

    Jerzy Gierusz

    2015-06-01

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

  3. Filosofia das ciências sociais: temas atuais

    Directory of Open Access Journals (Sweden)

    Harold Kincaid

    2014-12-01

    Full Text Available A filosofia das ciências sociais, concebida da maneira adequada, tem algo a oferecer aos que praticam as ciências sociais. Os cientistas sociais adotam em suas pesquisas, ainda que de forma implícita, alguma filosofia de sua ciência. Para evitar impasses, é melhor explicitar essa filosofia e ser criticamente consciente dos seus méritos. A filosofia das ciências sociais, por sua vez, não pode ser praticada sem um envolvimento íntimo com a pesquisa social. O artigo esboça alguns desenvolvimentos da filosofia da ciência pós-positivista e suas implicações para a filosofia das ciências sociais. Essa perspectiva geral é então aplicada a alguns debates das ciências sociais: a natureza da causalidade; o lugar dos mecanismos na pesquisa social e da legitimidade de explicações puramente macrossociológicas; a distinção entre pesquisa qualitativa e quantitativa; a distinção entre evidência observacional e evidência experimental; a polêmica entre o individualismo e o holismo metodológicos na explicação sociológica.

  4. Configuration Spaces in Fundamental Physics

    CERN Document Server

    Anderson, Edward

    2015-01-01

    I consider configuration spaces for $N$-body problems, gauge theories and for GR in both geometrodynamical and Ashtekar variables forms, including minisuperspace and inhomogeneous perturbations thereabout in the former case. These include many interesting spaces of shapes (with and without whichever of local or global notions of scale). In considering reduced configuration spaces, stratified manifolds arise. Three strategies to deal with these are `excise', `unfold' and `accept'. I show that spaces of triangles arising from various interpretations of 3-body problems already serve as model arena for all three. I furthermore argue in favour of the `accept' strategy on relational grounds. Sheaf methods then become relevant in this case, as does the stratifold construct that pairs some well-behaved stratified manifolds with sheaves. I apply arguing against `excise' and `unfold' to GR's superspace and thin sandwich, and to the removal of collinear configurations in mechanics. Non-redundant configurations are also ...

  5. Configuration entropy of fractal landscapes

    National Research Council Canada - National Science Library

    Rodríguez‐Iturbe, Ignacio; D'Odorico, Paolo; Rinaldo, Andrea

    1998-01-01

    .... The spatial arrangement of two‐dimensional images is found to be an effective way to characterize fractal landscapes and the configurational entropy of these arrangements imposes demanding conditions for models attempting to represent these fields.

  6. SAMI Automated Plug Plate Configuration

    CERN Document Server

    Lorente, Nuria P F; Goodwin, Michael

    2012-01-01

    The Sydney-AAO Multi-object Integral field spectrograph (SAMI) is a prototype wide-field system at the Anglo-Australian Telescope (AAT) which uses a plug-plate to mount its 13 x 61-core imaging fibre bundles (hexabundles) in the optical path at the telescope's prime focus. In this paper we describe the process of determining the positions of the plug-plate holes, where plates contain three or more stacked observation configurations. The process, which up until now has involved several separate processes and has required significant manual configuration and checking, is now being automated to increase efficiency and reduce error. This is carried out by means of a thin Java controller layer which drives the configuration cycle. This layer controls the user interface and the C++ algorithm layer where the plate configuration and optimisation is carried out. Additionally, through the Aladin display package, it provides visualisation and facilitates user verification of the resulting plates.

  7. Simulations of Oscillating Hydrofoils in Array Configurations

    Science.gov (United States)

    Franck, Jennifer; Simeski, Filip; Spaulding, Arianne

    2016-11-01

    The vortex and wake interactions of multiple oscillating foils are investigated computationally for energy harvesting applications. Oscillating with high pitch and heave amplitudes to maximize power production, the elliptical-shaped foils generate large coherent vortices at the leading and trailing edge, which are shed downstream to create a large highly structured wake of vortices with alternating sign. Downstream foils oscillate within the large organized wake at a relative phase angle to the lead foil such that power efficiency is optimized. When placed directly downstream of one another, the optimal phase of a second foil is to avoid interactions with the first foil's wake, generating less than half of the total power of the first foil. However, when placed in a staggered configuration the downstream foil has an increase in efficiency through constructive vortex-foil interactions. Funded by ARPAe.

  8. Configured fuel briquet and method

    Energy Technology Data Exchange (ETDEWEB)

    Peters, S.M.

    1985-01-29

    A charcoal briquet of any selected shape is configured to provide a preselected ignition time and total burning time response. A method of constructing such a briquet for any desired combustion response includes empirically deriving expressions for ignition time as a function of briquet volume, surface area and density, and for burn time as a function of volume and density, and configuring any selected shape briquet in accordance with the parameters found to provide such selected performance.

  9. 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

  10. Achievement of alternative configurations of vehicles on multiple lanes.

    Science.gov (United States)

    Nishi, Ryosuke; Miki, Hiroshi; Tomoeda, Akiyasu; Nishinari, Katsuhiro

    2009-06-01

    Heavy traffic congestion occurs daily at merging sections on a highway. For relieving this congestion, possibility of alternative configuration of vehicles on multiple-lane road at a merging area is discussed in this paper. This is the configuration where no vehicles move aside on the other lane. It has merit in making a smooth merging at an intersection or a junction due to the so-called "zipper effect." We show, by developing a cellular automaton model for multiple lanes, that this configuration is achieved by simple local interactions between vehicles neighboring each other. The degree of the alternative configuration in terms of the spatial increase in parallel driving length is studied by using both numerical simulations and mean-field theory. We successfully construct a theoretical method for calculating this degree of the alternative configuration by using cluster approximation. It is shown that the theoretical results coincide with those of the simulations very well.

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

    Science.gov (United States)

    Leydesdorff, Loet

    2008-12-01

    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

  12. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene.

    Science.gov (United States)

    Dallos, Michal; Lischka, Hans; Shepard, Ron; Yarkony, David R; Szalay, Peter G

    2004-04-22

    The method for the analytic calculation of the nonadiabatic coupling vector at the multireference configuration-interaction (MR-CI) level and its program implementation into the COLUMBUS program system described in the preceding paper [Lischka et al., J. Chem. Phys. 120, 7322 (2004)] has been combined with automatic searches for minima on the crossing seam (MXS). Based on a perturbative description of the vicinity of a conical intersection, a Lagrange formalism for the determination of MXS has been derived. Geometry optimization by direct inversion in the iterative subspace extrapolation is used to improve the convergence properties of the corresponding Newton-Raphson procedure. Three examples have been investigated: the crossing between the 1(1)B1/2(1)A1 valence states in formaldehyde, the crossing between the 2(1)A1/3(1)A1 pi-pi* valence and ny-3py Rydberg states in formaldehyde, and three crossings in the case of the photodimerization of ethylene. The methods developed allow MXS searches of significantly larger systems at the MR-CI level than have been possible before and significantly more accurate calculations as compared to previous complete-active space self-consistent field approaches.

  13. Psicanálise e ciência

    Directory of Open Access Journals (Sweden)

    Regina Coeli Aguiar Castelo Prudente

    Full Text Available Embora Freud tenha sido um cientista, formado no espírito científico de sua época, as relações da psicanálise com a ciência nunca foram fáceis. Desde o “Projeto”, de 1895, até seus últimos textos, Freud nunca abandonou seu propósito de fazer com que a psicanálise fosse reconhecida como ciência. Jacques Lacan, a partir de sua teoria dos discursos, afirma que a psicanálise é um novo campo do saber que mantém conexões com o campo de saber da ciência, mas com ele se confunde. O sujeito da psicanálise é o mesmo sujeito da ciência - o sujeito do desejo - mas Freud subverte o cogito cartesiano ao descobrir o inconsciente.

  14. Para quê serve a ciência?

    OpenAIRE

    Novelli, Pedro Geraldo Aparecido [UNESP

    2010-01-01

    A ciência é uma forma de conhecimento e é também uma forma do conhecimento. Contudo, a ciência parece se apresentar como a forma de conhecer e do conhecer. Essa postura faz com que a ciência se afirme no mundo como algo singular obtendo inclusive força de instituição com reconhecimento oficial e sustentação em instâncias informais. A ciência sobreviveu a uma história de perseguição, rejeição e condenação colocando-se nos tempos modernos como o referencial por excelência para o estabelecimento...

  15. Intruder bands and configuration mixing in the lead isotopes

    OpenAIRE

    Fossion, R.; Heyde, K.; Thiamova, G.; Van Isacker, P.(GANIL, CEA/DSM–CNRS/IN2P3, Bd Henri Becquerel, BP 55027, F-14076 Caen Cedex 5, France)

    2003-01-01

    A three-configuration mixing calculation is performed in the context of the interacting boson model with the aim to describe recently observed collective bands built on low-lying $0^+$ states in neutron-deficient lead isotopes. The configurations that are included correspond to the regular, spherical states as well as two-particle two-hole and four-particle four-hole excitations across the Z=82 shell gap.

  16. Perceptual separability of featural and configural information in congenital prosopagnosia.

    Science.gov (United States)

    Kimchi, Ruth; Behrmann, Marlene; Avidan, Galia; Amishav, Rama

    2012-01-01

    The deficit in face recognition in individuals with prosopagnosia has often been attributed to an underlying impairment in holistic processing. Exactly what constitutes holistic processing has remained controversial, however. Here, we compare how configural information and featural information interact during face processing in a group of individuals with congenital prosopagnosia (CP) and matched controls. We adopted Amishav and Kimchi's version of Garner's speeded classification task, in which observers classify upright faces based on configural (intereyes and nose-mouth spacing) or featural (shape of eyes, nose, and mouth) information while the other dimension remains constant or varied randomly. We replicated the finding that normal observers evince symmetric Garner interference--failure to selectively attend to features without being influenced by irrelevant variation in configuration, and vice versa--indicating that featural and configural information are integral in normal face processing. In contrast, the CPs showed no Garner interference: They were able to attend to configural information without interference from irrelevant variation in featural information, and they were able to attend to featural information without interference from irrelevant variation in configural information. The absence of Garner interference in CP provides strong evidence that featural information and configural information are perceptually separable in CP's face processing. These findings indicate that CPs do not perceive faces holistically; rather, they process featural and configural information independently.

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

    Science.gov (United States)

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

    2015-12-01

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

  18. La ciència ficció : un pont entre les ciències i les Humanidades

    OpenAIRE

    2006-01-01

    La hipòtesi vol contestar la pregunta següent: pot la ciència-ficció ajudar a construir un nexe d'unió afavorint una lectura ètica de la ciència i la tecnologia? Esbrinant els motius dels distanciament entre ciències i Humanidades, veient en particular com és tractada l'ètica en la literatura de ciència-ficció i cercant punts de connexió entre ambdós mons. La hipótesis pretende contestar la siguiente pregunta: ¿puede la ciencia-ficción ayudar a construir un nexo de unión favoreciendo una l...

  19. Implications of CI therapy for Visual Deficit Training

    Directory of Open Access Journals (Sweden)

    Edward eTaub

    2014-10-01

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

  20. 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.

  1. Ringed accretion disks: equilibrium configurations

    CERN Document Server

    Pugliese, D

    2015-01-01

    We investigate a model of 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 be then 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 pr...

  2. Electronic Configuration of Yb Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Temmerman, W.M.; Szotek, Z. [Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, Cheshire (United Kingdom); Svane, A. [Institute of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C (Denmark); Strange, P. [Physics Department, Keele University, Keele, Staffordshire, ST5 5BG (United Kingdom); Winter, H. [INFP, Forschungszentrum Karlsruhe GmbH, Postfach 3640, D-76021 Karlsruhe (Germany); Delin, A.; Johansson, B.; Eriksson, O.; Fast, L. [Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, 75121 Uppsala (Sweden); Wills, J.M. [Center of Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)

    1999-11-01

    The total energy differences between divalent and trivalent configurations of Yb ions in a number of Yb compounds are studied. Two different band theoretical methods, which differ in the treatment of the localized f electrons, are used. The results show that in all Yb compounds the valence energy differences are equal to the energy needed to localize an f electron. These valence energy differences correlate with the number of f electrons hybridizing with the conduction bands in the trivalent configuration. For divalent YbS, the pressure induced f -electron delocalization implies an intermediate valency, as also indicated by experiment. {copyright} {ital 1999} {ital The American Physical Society }

  3. 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...... from implementing PCS. The three highest aggregated scoring expected benefits are: 1)improved quality in specifications, 2)lower turnaround time, 3)less resource intensity.......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...

  4. 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,

  5. Network sensitivity to geographical configuration

    CERN Document Server

    Searle, A C; McClelland, D E; Searle, Antony C; Scott, Susan M; Clelland, David E Mc

    2002-01-01

    Gravitational wave astronomy will require the coordinated analysis of data from the global network of gravitational wave observatories. Questions of how to optimally configure the global network naturally arise in this context. We propose a formalism to compare different configurations of the network, using both the coincident network analysis method and the coherent network analysis method, and construct a model to compute a figure-of-merit based on the detection rate for a population of standard-candle binary inspirals. We find that this measure of network quality is very sensitive to the geographic location of component detectors under a coincident network analysis, but comparatively insensitive under a coherent network analysis.

  6. CI-990 (PD 131112): A new quinolone prodrug.

    Science.gov (United States)

    Qadri, S M; Ueno, Y; Saldin, H; Burdette, J M; Lee, G C

    1993-03-01

    In vitro susceptibility of 1021 strains of recent clinical isolates was determined against the new fluoroquinolone CI-990 (PD 131112) and compared with CI-960, ciprofloxacin, fleroxacin, lomefloxacin, norfloxacin, perfloxacin, sparfloxacin, and temafloxacin. The minimum inhibitory concentrations (MIC) of CI-990 in mg/L required for >90% isolates were 0.03-0.5 for members of Enterobacteriaceae, 0.12-2.0 for Pseudomonas aeruginosa, 0.03-1.0 for Aeromonas hydrophilia, 1.0-2.0 for Acinetobacter calcoaceticus, 0.5-2.0 for Brucella melitensis, 0.06-1.0 for staphylococci, and 1.0-2.0 for enterococci. Its antibacterial activity was comparable or superior to other fluroquinolones tested against most gram-negative and gram-positive bacteria, including enterococci.

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

    Science.gov (United States)

    Rocker, JoAnne; Roncaglia, George

    2002-01-01

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

  8. Em torno do conceito de ciência

    OpenAIRE

    Fonseca,Maria de Jesus

    1996-01-01

    A comunicação que ora se apresenta surge no âmbito da iniciativa "VIVA A CIÊNCIA" - 1994, promovida pela Secretaria de Estado da Ciência e Tecnologia e já em 2º edição. São objectivos deste projecto a divulgação da ciência e da tecnologia tornando "visível a importância da ciência e da tecnologia numa sociedade que já se habituou aos seus benefícios, mas que ainda teme e se interroga sobre os seus efeitos futuros."1 Nesse sentido, pretende-se que esta semana constitua, a nível nacional, u...

  9. Cinema, ciência e percepção.

    Directory of Open Access Journals (Sweden)

    Márcio Barreto

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

  10. Ocena Przydatności Testerów Szorstkości w Procesie Eksploatacji Nawierzchni Lotniskowych

    Directory of Open Access Journals (Sweden)

    Wesołowski Mariusz

    2016-12-01

    Full Text Available Poprawność oceny szorstkości nawierzchni lotniskowych jest ważnym elementem bezpieczeństwa wykonywania operacji lotniczych. Zagraniczne oraz krajowe dokumenty normatywne określają wymagane wartości współczynników tarcia dla: projektowanych (nowych nawierzchni lotniskowych, użytkowanych i/lub będących przedmiotem planowania prac remontowych oraz minimalne (graniczne dla eksploatowanych nawierzchni lotniskowych. Ponadto, dokumenty te definiują ogólne wymagania dotyczące urządzeń pomiarowych stosowanych do określania szorstkości nawierzchni lotniskowych. Akceptowalny poziom powtarzalności pomiaru współczynnika tarcia nie jest warunkiem wystarczającym do zaakceptowania urządzenia do wykonywania pomiarów szorstkości nawierzchni elementów funkcjonalnych lotnisk. Dlatego warunkiem dopuszczenia urządzenia do wykonywania pomiarów współczynnika tarcia powinno być przeprowadzenie badań w celu określenia jego przydatności do tego typu pomiarów. Badania te powinny obejmować m.in. ocenę urządzenia w odniesieniu do urządzeń dopuszczonych do wykonywania pomiarów, z wykorzystaniem aparatu statystycznego. Na końcową ocenę przydatności urządzenia składa się ponadto całokształt problemów technicznych związanych z procesem eksploatacji poprzez przygotowanie urządzenia do pomiarów, jego kalibrację (sprawdzenie przed pomiarami, a skończywszy na samych pomiarach.

  11. 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...

  12. 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...

  13. Auralization of novel aircraft configurations

    NARCIS (Netherlands)

    Arntzen, M.; Bertsch, E.L.; Simons, D.G.

    2015-01-01

    A joint initiative of NLR, DLR, and TU Delft has been initiated to streamline the process of generating audible impressions of novel aircraft configurations. The integrated approach adds to the value of the individual tools and allows predicting the sound of future aircraft before they actually fly.

  14. 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.

  15. Warehouse Simulation Through Model Configuration

    NARCIS (Netherlands)

    Verriet, J.H.; Hamberg, R.; Caarls, J.; Wijngaarden, B. van

    2013-01-01

    The pre-build development of warehouse systems leads from a specific customer request to a specific customer quotation. This involves a process of configuring a warehouse system using a sequence of steps that contain increasingly more details. Simulation is a helpful tool in analyzing warehouse desi

  16. GEODSS Present Configuration and Potential

    Science.gov (United States)

    2014-06-28

    1. REPORT DATE 28 JUN 2014 2. REPORT TYPE 3. DATES COVERED 00-00-2014 to 00-00-2014 4. TITLE AND SUBTITLE GEODSS Present Configuration and...provides improved resolution and radiometric throughput at low elevation angles versus a single fisheye optical strategy. Both optical systems are

  17. Persistência da veia ciática

    OpenAIRE

    Cardoso,Bárbara Borges; Alvarenga,Camila Oliveira; Miyahara,Maíra de Souza; Burihan,Marcelo Calil; Lima,Maria Raphaella Queiroz Alves de; Kuwahara,Mariana Cardoso; Silva,Rafael Capobianco Maia e

    2010-01-01

    CONTEXTO: Durante um período da vida embrionária, a veia ciática é a principal coletora do membro inferior. Na embriogênese vascular, há diferenciação dos angioblastos em um plexo vascular primitivo, com posterior remodelagem e expansão. Consequentemente, durante esse processo, podem ocorrer anomalias. Quando ocorre persistência da veia ciática, esta pode se comunicar com a veia safena parva ou com a veia poplítea durante seu percurso, anastomosando-se com a veia perfurante superior e com a v...

  18. Sparse source configurations for asteroid tomography

    Science.gov (United States)

    Pursiainen, S.; Kaasalainen, M.

    2014-04-01

    The objective of our recent research has been to develop non-invasive imaging techniques for future planetary research and mining activities involving a challenging in situ environment and tight payload limits [1]. This presentation will deal in particular with an approach in which the internal relative permittivity ∈r or the refractive index n = √ ∈r of an asteroid is to be recovered based on radio signal transmitted by a sparse set [2] of fixed or movable landers. To address important aspects of mission planning, we have analyzed different signal source configurations to find the minimal number of source positions needed for robust localization of anomalies, such as internal voids. Characteristic to this inverse problem are the large relative changes in signal speed caused by the high permittivity of typical asteroid minerals (e.g. basalt), leading to strong refractions and reflections of the signal. Finding an appropriate problemspecific signaling arrangement is an important premission goal for successful in situ measurements. This presentation will include inversion results obtained with laboratory-recorded travel time data y of the form in which n δ denotes a perturbation of a refractive index n = n δ + nbg; gi estimates the total noise due to different error sources; (ybg)i = ∫Ci nbg ds is an entry of noiseless background data ybg; and Ci is a signal path. Also simulated time-evolution data will be covered with respect to potential u satisfying the wave equation ∈rδ2/δt2+ ōδu/δt-∆u = f, where ō is a (latent) conductivity distribution and f is a source term. Special interest will be paid to inversion robustness regarding changes of the prior model and source positioning. Among other things, our analysis suggests that strongly refractive anomalies can be detected with three or four sources independently of their positioning.

  19. Stochastic multi-configurational self-consistent field theory

    CERN Document Server

    Thomas, Robert E; Alavi, Ali; Booth, George H

    2015-01-01

    The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given by the number of strongly-correlated orbitals in the molecule, as its cost will grow exponentially with this number. We present a new multi-configurational self-consistent field approach, wherein linear determinant coefficients of a multi-configurational wavefunction are optimized via the stochastic full configuration interaction quantum Monte Carlo technique at greatly reduced computational cost, with non-linear orbital rotation parameters updated variationally based on this sampled wavefunction. This extends this approach to strongly-correlated systems with far larger active spaces than it is possible to treat by conventional means. By comparison with this traditional approach, we demonstrate that the introduction of stochastic noise in both the determinant amplitudes an...

  20. 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.

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

    Index Scriptorium Estoniae

    Kruusa, Kalju, pseud., 1973-

    2003-01-01

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

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

    Index Scriptorium Estoniae

    Kruusa, Kalju, pseud., 1973-

    2003-01-01

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

  3. Por uma ciência do riso e da sabedoria

    Directory of Open Access Journals (Sweden)

    Paula Corrêa Henning

    2010-06-01

    Full Text Available

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

     

  4. C-H…CI Hydrogen Bond and π-π Interaction Based Two 3D Supramolecular Architectures of Cu(Ⅱ) and Co(Ⅱ) Complexes with Chiral 1,2-Bis(benzimidazol-2-yl)ethane Ligand Containing 2D Grids

    Institute of Scientific and Technical Information of China (English)

    JI Bao-Ming; WANG Xiu-Ge; XU Chen; MA Ning; MIAO Shao-Bin

    2008-01-01

    Two new complexes, CuLCl2·2EtOH (1) and CoLCl2 (2) [L=(S,S)-1,2-bis(1-methylbenzimidazol-2-yl)-1,2-bis-(methoxy)ethane], have been synthesized in ethanol solution and structurally characterized by single crystal X-ray diffraction analysis.The crystal structure data indicated that ligand L was coordinated to copper(H) ion as a tridentate ligand using [N, N, O] atoms, while it was coordinated to cobalt(Ⅱ) ion as a bidentate ligand using [N, N] atoms.The most striking common feature of the structures of both complexes is the formation of 2D grid structures, which are formed by six and three types of intermolecular hydrogen bonds for complexes 1 and 2.These 2D grids are extended by C-H…Cl hydrogen bonds and π-π stacking interactions, leading to a 3D framework.

  5. Casimir energies of self-similar plate configurations

    Science.gov (United States)

    Shajesh, K. V.; Brevik, Iver; Cavero-Peláez, Inés; Parashar, Prachi

    2016-09-01

    We construct various self-similar configurations using parallel δ -function plates and show that it is possible to evaluate the Casimir interaction energy of these configurations using the idea of self-similarity alone. We restrict our analysis to interactions mediated by a scalar field, but the extension to the electromagnetic field is immediate. Our work unveils an easy and powerful method that can be easily employed to calculate the Casimir energies of a class of self-similar configurations. As a highlight, in an example, we determine the Casimir interaction energy of a stack of parallel plates constructed by positioning δ -function plates at the points constituting the Cantor set, a prototype of a fractal. This, to our knowledge, is the first time that the Casimir energy of a fractal configuration has been reported. Remarkably, the Casimir energy of some of the configurations we consider turn out to be positive, and a few even have zero Casimir energy. For the case of positive Casimir energy that is monotonically decreasing as the stacking parameter increases, the interpretation is that the pressure of vacuum tends to inflate the infinite stack of plates. We further support our results, derived using the idea of self-similarity alone, by rederiving them using the Green's function formalism. These expositions gives us insight into the connections between the regularization methods used in quantum field theories and regularized sums of divergent series in number theory.

  6. Surviving High-temperature Components in CI Chondrites

    Science.gov (United States)

    Zolensky, M.; Frank, D.

    2014-01-01

    The CI1 chondrites, while having the most solar-like compo-sition of any astromaterial available for laboratory analysis, have also been considerably altered by asteroidal processes including aqueous alteration. It is of fundamental importance to determine their pre-alteration mineralogy, so that the state of matter in the early Solar System can be better determined. In the course of a re-examination of the compositional range of olivine and low-Ca pyroxene in CI chondrites Orgueil, Ivuna and Alais [1] we found the first reported complete CAI, as already reported [2], with at-tached rock consisting mainly of olivine and low-Ca pyroxene. The range of residual olivine major element compositions we have determined in the CIs (Fig. 1) may now be directly com-pared with those of other astromaterials, including Wild 2 grains. The abundance of olivine and low-Ca pyroxene in CIs is higher than is generally appreciated, and in fact much higher than for some CMs [1]. We also noted numerous rounded objects varying in shape from spheres to oblate spheroids, and ranging up to 100µm in size (Fig. 2), which have been previously noted [3] but have not been well documented or appreciated. We characterized the mineralogy by transmission electron microscopy and found that they consist mainly of rather fine-grained, flaky single phase to intergrown serpentine and saponite. These two materials in fact dominate the bulk of the host CI1 chondrites. With the exception of sparse spinels, the rounded phyllosilicate objects are remarka-bly free of other minerals, suggesting that the precursor from which the phyllosilicates were derived was a homogeneous mate-rial. We suggest that these round phyllosilicates aggregates in CI1 chondrites were cryptocrystalline to glassy microchondrules. If so then CI chondrites cannot be considered chondrule-free. Small though they are, the abundance of these putative microchondrules is the same as that of chondrules in the Tagish Lake meteorite.

  7. Sociologia da ciência: realismo, idealismo e construtivismo

    Directory of Open Access Journals (Sweden)

    Vicente de Paula Gomes

    2013-12-01

    Full Text Available A virada neopragmática, crítica avassaladora da função fundante dos saberes autodefendida pela filosofia, radical ao ponto de incluir a própria vertente analítica de onde se originou, é, inexoravelmente, a fronteira atual do conhecimento filosófico, o golpe do movimento neopragmático à filosofia e à razão; contudo, deve ser avaliado como positivo. Ele possibilitou o retorno à consciência das matrizes conceituais genuínas desse saber ao apontar as propostas de superação do impasse: naturalismo estrito (QUINE, 1969, naturalismo fraco (HABERMAS, 2004, idealismo objetivo (HÖSLE, 1987, contextualismo (RORTY, 1994. Contribuíram, inquestionavelmente, para esse desfecho, os estudos históricos e sociológicos da ciência pós-kuhnianos, inspirados em sua filosofia da ciência. Inserindo-se tangencialmente nesse debate, o objeto de reflexão deste estudo é contrapor o ponto de vista da sociologia da ciência ao realismo e ao idealismo. Nosso intuito é demonstrar que o construtivismo que caracteriza seu modelo de inquirição não nega, como ingênua ou maliciosamente entendem seus críticos, a função determinante da natureza na construção da ciência. A força do nosso argumento emergirá da análise realizada pelos expoentes do strong programme em sociologia da ciência, Barry Barnes, David Bloor e John Henry (1996, no livro “Scientific Knowledge: a sociological analysis”, de um estudo de caso controverso da história da física: os experimentos que o físico norte-americano Robert Millikan realizou para estabelecer a carga do elétron.

  8. Development and Analysis of Original UNIFAC-CI and Modified UNIFAC-CI Models for Prediction of VLE and SLE Systems

    DEFF Research Database (Denmark)

    Mustaffa, Azizul Azri; Kontogeorgis, Georgios; Kang, Jeong Won

    parameter table due to lack of data. Alternative to performing measurements, values of the missing GIPs, can be predicted through the GCPlus approach. The predicted values for the GIPs are then used in the UNIFAC model to calculate activity coefficients. In this work, the model parametersfor using...... properties, the molecular interactions with the molecular structures. One established GC method is the UNIFAC model to predict liquid phase activity coefficients. The needed values of the group interaction parameters (GIPs) are obtained by fitting phase equilibrium data. There are many gaps in the UNIFAC...... obtained for each dataset indicate the quality of each datasets and can then be used as weighting factors, in the objective function for the parameter regression with VLE data (and with SLE data). The performance of the CI-models using parameters regressed against VLE data and simultaneously against VLE...

  9. 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...

  10. Network sensitivity to geographical configuration

    Energy Technology Data Exchange (ETDEWEB)

    Searle, Antony C; Scott, Susan M; McClelland, David E [Department of Physics and Theoretical Physics, Faculty of Science, Australian National University, Canberra, ACT 0200 (Australia)

    2002-04-07

    Gravitational wave astronomy will require the coordinated analysis of data from the global network of gravitational wave observatories. Questions of how to optimally configure the global network arise in this context. We have elsewhere proposed a formalism which is employed here to compare different configurations of the network, using both the coincident network analysis method and the coherent network analysis method. We have constructed a network model to compute a figure-of-merit based on the detection rate for a population of standard-candle binary inspirals. We find that this measure of network quality is very sensitive to the geographic location of component detectors under a coincident network analysis, but comparatively insensitive under a coherent network analysis.

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

    Directory of Open Access Journals (Sweden)

    Carolina Rodrigues de Souza

    2016-05-01

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

  12. Stereoscopic Configurations To Minimize Distortions

    Science.gov (United States)

    Diner, Daniel B.

    1991-01-01

    Proposed television system provides two stereoscopic displays. Two-camera, two-monitor system used in various camera configurations and with stereoscopic images on monitors magnified to various degrees. Designed to satisfy observer's need to perceive spatial relationships accurately throughout workspace or to perceive them at high resolution in small region of workspace. Potential applications include industrial, medical, and entertainment imaging and monitoring and control of telemanipulators, telerobots, and remotely piloted vehicles.

  13. 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.

  14. 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.

  15. Discretized configurations and partial partitions

    CERN Document Server

    Abrams, Aaron; Hower, Valerie

    2010-01-01

    We show that the discretized configuration space of $k$ points in the $n$-simplex is homotopy equivalent to a wedge of spheres of dimension $n-k+1$. This space is homeomorphic to the order complex of the poset of ordered partial partitions of $\\{1,\\...,n+1\\}$ with exactly $k$ parts. We also compute the Euler characteristic in two different ways, thereby obtaining a topological proof of a combinatorial recurrence satisfied by the Stirling numbers of the second kind.

  16. 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...... from implementing PCS. The three highest aggregated scoring expected benefits are: 1)improved quality in specifications, 2)lower turnaround time, 3)less resource intensity....

  17. Hydrodynamics of undulatory fish schooling in lateral configurations

    CERN Document Server

    Zhang, Li Jeany

    2010-01-01

    The thrust benefits of lateral configurations of two-dimensional undulating fish-like bodies are investigated using high-fidelity numerical simulation. The solution of the Navier--Stokes equations is carried out with a viscous vortex particle method. Configurations of tethered pairs of fish arranged side by side are studied by varying the lateral separation distance and relative phase difference. It is shown that, in mirroring symmetry, the fish in the pair augment each other's thrust even at relatively large separations (up to ten body lengths). At small distances, this augmentation is primarily brought about by a peristaltic pumping in the gap between the fish, whereas at larger distances, the thrust is affected by subtle changes in the vortex shedding at the tail due to interactions with the other fish. In cases without symmetric undulation, one fish always draws more benefit from the interaction than the other. Finally, lateral configurations with three fish are studied with mirroring symmetry between nei...

  18. 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.

  19. Dynamic configuring of the metastructure

    Directory of Open Access Journals (Sweden)

    Katarzyna Grzybowska

    2012-06-01

    Full Text Available Background: A trend to create groups of enterprises can be observed; whose model of operation makes use of assets of large, small and medium sized companies. It is a higher level of organisational changes. This trend is described as network organisation. It is based on the so called supply chain. The Authors of this paper proposed authors' analysis dynamic configuration of the supply chain and presents an example. The supply chain is a metastructure. It is an intermediate form between a single enterprise (microstructure/microsystem and the global economy (macrostructure/macrosystem. The metastructure is characterized by a dynamic holarchy of mutually cooperating holons (enterprises. Methods: After a brief discussion of the nature of supply chain (metrastructure and configuration of metastructures, authors present variable supply chains in the light of morphological analysis and presents an example.   Results: The key benefits of this approach are: identifying the characteristics of a supply network and modeling the flow in the entire own supply chain metastructure and possible quick adaptations to new situations. Conclusions: Configuration of a supply chain with the use of a morphological analysis is a basic action, if its goal is to optimally model the flow of goods and implementation of quick adaptation to new situations.     

  20. 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.*

  1. Observations and modelling of CO and [CI] in disks. First detections of [CI] and constraints on the carbon abundance

    CERN Document Server

    Kama, M; Carney, M; Hogerheijde, M; van Dishoeck, E F; Fedele, D; Baryshev, A; Boland, W; Güsten, R; Aikutalp, A; Choi, Y; Endo, A; Frieswijk, W; Karska, A; Klaassen, P; Koumpia, E; Kristensen, L; Leurini, S; Nagy, Z; Beaupuits, J -P Perez; Risacher, C; van der Marel, N; van Kempen, T A; van Weeren, R J; Wyrowski, F; Yıldız, U A

    2016-01-01

    The gas-solid budget of carbon in protoplanetary disks is related to the composition of the cores and atmospheres of the planets forming in them. The key gas-phase carbon carriers CO, C$^{0}$ and C$^{+}$ can now be observed in disks. The gas-phase carbon abundance in disks has not yet been well characterized, we aim to obtain new constraints on the [C]/[H] ratio in a sample of disks, and to get an overview of the strength of [CI] and warm CO emission. We carried out a survey of the CO$\\,6$--$5$ and [CI]$\\,1$--$0$ and $2$--$1$ lines towards $37$ disks with APEX, and supplemented it with [CII] data from the literature. The data are interpreted using a grid of models produced with the DALI code. We also investigate how well the gas-phase carbon abundance can be determined in light of parameter uncertainties. The CO$\\,6$--$5$ line is detected in $13$ out of $33$ sources, the [CI]$\\,1$--$0$ in $6$ out of $12$, and the [CI]$\\,2$--$1$ in $1$ out of $33$. With deep integrations, the first unambiguous detections of [C...

  2. A CAI in the Ivuna CI1 Chondrite

    Science.gov (United States)

    Frank, David R.; Zolensky, M.; Martinez, J.; Mikouchi, T.; Ohsumi, K.; Hagiya, K.; Satake, W.; Le, L.; Ross, D.; Peslier, A.

    2011-01-01

    We have recently discovered the first well-preserved calcium aluminum-rich inclusion (CAI) in a CI1 chondrite (Ivuna). Previously, all CI1 chondrites were thought to be devoid of preserved CAI and chondrules due to the near total aqueous alteration to which their parent body (bodies) have been subjected. The CAI is roughly spherical, but with a slight teardrop geometry and a maximum diameter of 170 microns (fig. 1). It lacks any Wark-Lovering Rim. Incipient aqueous alteration, and probably shock, have rendered large portions of the CAI poorly crystalline. It is extremely fine-grained, with only a few grains exceeding 10 microns. We have performed electron microprobe analyses (EPMA), FEG-SEM imaging and element mapping, as well as electron back-scattered diffraction (EBSD) and synchrotron X-ray diffraction (SXRD) in order to determine the fundamental characteristics of this apparently unique object.

  3. Zdrowie i medycyna - wyzwania przyszłości

    OpenAIRE

    Pasowicz, Mieczysław

    2013-01-01

    Praca recenzowana / peer-reviewed paper Monografia „Zdrowie i medycyna – wyzwania przyszłości” składa się z czterech części. Podstawowym przesłaniem książki jest omówienie demograficznych i ekonomicznych wyzwań przyszłości, ich przewidywanego wpływu na zdrowie i systemy ochrony zdrowia oraz rozwój medycyny. Monografia stanowi kompleksowy przegląd zjawisk wpływających na kształt przyszłej ochrony zdrowia wraz z omówieniem różnorodnych mechanizmów, które można wykorzystać do z...

  4. Characteristics of CI children with complicated middle ear infections

    DEFF Research Database (Denmark)

    Hoberg, Søren; Danstrup, Christian; Laursen, Bjarke

    2017-01-01

    OBJECTIVE: To describe cases of complicated middle ear infections in children with cochlear implants (CI), i.e., episodes of acute otitis media (AOM) and acute mastoiditis (AM), resulting in hospitalization. METHODS: A total of 206 children under 16 years (300 implantations) were implanted between...... months, respectively. Children younger than 2 years were at highest risk of AOM and/or AM. All had antibiotics prescribed before admittance, and two- thirds of infected ears had already ventilation tubes inserted. Bacteria could not be detected in more than half of cases. The most frequently isolated...... of ventilation tubes is still much debated and more research in this field is needed. CONCLUSION: AOM and/or AM were seen in Danish children with CI as often as in other western countries. Treatment of complicated middle ear infections was sufficient with IV cephalosporin and ventilation tube insertion. Special...

  5. Notas sobre o autotelismo discursivo em ciências humanas

    Directory of Open Access Journals (Sweden)

    Paulo Eduardo Lopes

    1994-12-01

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

  6. História da ciência

    OpenAIRE

    2007-01-01

    Dissertação (mestrado) - Universidade Federal de Santa Catarina, Programa de Pós-Graduação em Educação Científica e Tecnológica. No presente trabalho apresento os resultados obtidos na investigação da História da Ciência veiculada nas duas coleções de livros didáticos de ciência do ensino fundamental de 5ª a 8ª série, mais usadas nas escolas que compõem a 16ª Gerência de Educação do Estado de Santa Catarina. Para realização da investigação utilizei uma ficha composta por sete tópicos, subd...

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

    DEFF Research Database (Denmark)

    Hvam, Lars; Malis, Martin

    2003-01-01

    How can complex product models be documented in a formalised way that consider both development and maintenance? The need for an effective documentation tool has emerged in order to document the development of product models. The product models have become more and more complex and comprehensive....... 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...

  8. A Framework for Constraint-Programming based Configuration

    DEFF Research Database (Denmark)

    Queva, Matthieu Stéphane Benoit

    algorithm DnSTR is developed in order to solve the dynamic addition and retraction of table constraints at runtime. Finally, we present and evaluate a prototype implementation of ProCoLa and the configuration framework, including the integration in a development environment, tool support and interaction...

  9. Combustion and Performance Characteristics of CI Engine Running with Biodiesel

    OpenAIRE

    Tesfa, Belachew; Mishra, Rakesh; Gu, Fengshou; Ball, Andrew

    2013-01-01

    Biodiesel is one of the alternative fuels which is renewable and environmentally friendly and can be used in diesel engines with little or no modifications. In the present study, experimental investigations were carried out on the effects of biodiesel types, biodiesel fraction and physical properties on the combustion and performance characteristics of a compression ignition (CI) engine. The experimental work was conducted on a four-cylinder, four -stroke, direct injection (DI) and turbocharg...

  10. A busca da transdisciplinaridade nas ciências humanas

    Directory of Open Access Journals (Sweden)

    Aloísio Krohling

    2007-08-01

    Full Text Available Este artigo busca elaborar uma retrospectiva histórica das raízes epistemológicas do pensamento moderno, passando pelo Iluminismo e todas as correntes teóricas, seguidoras da mesma fonte metodológica e epistemológica do SABER INSTRUMENTAL, o que se refletiu nas várias áreas do saber do campo das Ciências Humanas, com o objetivo de mostrar a importância da busca da transdisciplinaridade e da interdisciplinaridade nas Ciências Humanas, com o resgate do paradigma do Múltiplo. A busca da transdisciplinaridade será o fio da meada no sentido de voltar ao MÚLTIPLO heraclitiano e resgatar o “Pantha Rei” das mudanças e contradições da História e da cultura ocidentais. Questiona o atomismo e a fragmentação disciplinar da maioria dos cursos de graduação na área de Ciências Humanas, mormente na Educação, e de modo exacerbado no curso de Direito, com as suas dezenas de disciplinas atomizadas e fragmentadas e sem um fio condutor. É proposta a busca da transdisciplinaridade para o resgate da Metodologia Dialética e da Filosofia da Educação e Filosofia do Direito como as duas grandes alavancas para uma visão e prática holísticas nos Cursos de Educação e Direito bem como na área das Ciências Humanas.

  11. Skinner: sobre ciência e comportamento humano

    Directory of Open Access Journals (Sweden)

    Angelo Augusto Silva Sampaio

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

  12. O Alienista: loucura, poder e ciência

    Directory of Open Access Journals (Sweden)

    ROBERTO GOMES

    1993-12-01

    Full Text Available Este artigo analisa o conto de Machado de Assis, O Alienista. Ficção centrada nos delírios de Simão Bacamarte, médico-psiquiatra, nela estão referidas as pretensões e impasses das concepções científicas do século XIX, em particular do Positivismo, que tem vínculos profundos com o nascimento das Ciências Humanas. De um lado, a sede de explicação rigorosa de seu objeto, no caso, a Loucura, e, de outro, o direito que se arroga de dizer a verdade a respeito da Loucura e do Louco e de agir sobre ele com plenos e legítimos direitos. A obra de Machado denuncia o vínculo entre ciência e poder bem como a usurpação, pelo homem de ciência, do direito que cada um tem de dizer a sua própria verdade. O que conduz à ironia final: parece haver mais loucura na pretensão de estabelecer com nitidez a linha divisória entre Razão e Loucura do que em perder-se entre seus supostos limites.

  13. Electronic spectra and trans—cis isomerism of streptopolymethine cyanines. A CS INDO CI study

    Science.gov (United States)

    Momicchioli, Fabio; Baraldi, Ivan; Ponterini, Glauco; Berthier, Gaston

    The understanding of the role played by cyanine dyes in various fields of application calls for a thorough knowledge of the excited state properties of their parent chromophores, i.e. cationic streptopolymethyne cyanines. For this aim we performed a detailed CS INDO CI investigation on the electronic spectra of tri-, penta- and heptamethine cyanines, both unsubstituted (TC, PC, HC) and terminally substituted by methyl groups (BMTC, BMPC, BMHC). The study comprised S0 Sn, and S0 Tn transitions of the trans and all mono- cis isomers. CI expansions involved solely π orbitals of the polymethine chains and pseudo-π orbitals of the substituents and included all singly-excited and the most important doubly- and triply-excited configurations. The spectroscopic effects of methyl substitution are fairly well described and are shown to be especially important in the upper excited states. The identification of the photochemically formed stereoisomers is attempted in terms of mono- cis isomers. For BMPC, in particular, we report the absorption spectrum of the phototropic form and show that the photoisomer is identifiable as the 3-4 cis form.

  14. Experiment Simulation Configurations Used in DUNE CDR

    CERN Document Server

    Alion, T; Bashyal, A; Bass, M; Bishai, M; Cherdack, D; Diwan, M; Djurcic, Z; Evans, J; Fernandez-Martinez, E; Fields, L; Fleming, B; Gran, R; Guenette, R; Hewes, J; Hogan, M; Hylen, J; Junk, T; Kohn, S; LeBrun, P; Lundberg, B; Marchionni, A; Morris, C; Papadimitriou, V; Rameika, R; Rucinski, R; Soldner-Rembold, S; Sorel, M; Urheim, J; Viren, B; Whitehead, L; Wilson, R; Worcester, E; Zeller, G

    2016-01-01

    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...

  15. Causas e leis nas ciências do homem

    Directory of Open Access Journals (Sweden)

    Sara Albieri

    2011-12-01

    Full Text Available A proposta humeana acerca do método e da investigação na ciência do homem tornou-o um precursor do conhecido modelo covering-law de explicação científica, tal como defendido por Hempel, Nagel e outros filósofos contemporâneos da ciência. A interpretação da teoria da ciência de Hume como precursora desse modelo costuma ser majoritária entre os comentadores de sua filosofia. Apenas Donald Livingston travou uma discussão singular contra essa quase unanimidade, propondo-se a defender a existência de dois modelos de explicação na epistemologia de Hume, um adequado às ciências naturais, outro às morais. O autor apóia-se em certas passagens em que Hume parece reconhecer que, em ciências morais, predominariam as explicações recorrendo a causas morais, as quais consistiriam nas razões do agente ou conjunto de agentes envolvidos no evento a ser explicado. Defendemos que a diversidade das explicações causais naturais e morais em Hume pode ser discutida, não a partir de uma distinção radical de natureza, como aquela que Livingston quer estabelecer, mas a partir de uma distinção de grau: os graus de certeza que distinguem entre provas e probabilidades, entre explicações pela via dedutiva a partir de leis ou por generalizações estatísticas. Isto é, mais de acordo com a assimetria que Nagel reconhece entre ciências do particular e generalizadoras, quanto ao objetivo de estabelecer leis, no segundo caso, ou de apenas aplicá-las, no primeiro. Uma distinção compatível com aquela que Hume já adotara, atribuindo graus diferentes de generalidade de modo análogo a ciências naturais ou morais.Hume's proposal of a science of man is often taken as a precursor of the now well-known covering-law model of scientific explanation, sustained by Hempel, Nagel and other contemporary philosophers of science. Among Hume's commentators D. Livingston is an exception, defending the existence of two models of explanation in Hume

  16. Does the configurational entropy of polydisperse particles exist?

    Science.gov (United States)

    Ozawa, Misaki; Berthier, Ludovic

    2017-01-07

    Classical particle systems characterized by continuous size polydispersity, such as colloidal materials, are not straightforwardly described using statistical mechanics, since fundamental issues may arise from particle distinguishability. Because the mixing entropy in such systems is divergent in the thermodynamic limit, we show that the configurational entropy estimated from standard computational approaches to characterize glassy states also diverges. This reasoning would suggest that polydisperse materials cannot undergo a glass transition, in contradiction to experiments. We explain that this argument stems from the confusion between configurations in phase space and states defined by free energy minima, and propose a simple method to compute a finite and physically meaningful configurational entropy in continuously polydisperse systems. Physically, the proposed approach relies on an effective description of the system as an M(*)-component system with a finite M(*), for which finite mixing and configurational entropies are obtained. We show how to directly determine M(*) from computer simulations in a range of glass-forming models with different size polydispersities, characterized by hard and soft interparticle interactions, and by additive and non-additive interactions. Our approach provides consistent results in all cases and demonstrates that the configurational entropy of polydisperse system exists, is finite, and can be quantitatively estimated.

  17. A psicanálise freudiana e a dualidade entre ciências naturais e ciências humanas

    Directory of Open Access Journals (Sweden)

    Richard Theisen Simanke

    2009-06-01

    Full Text Available Este artigo discute a tomada de posição freudiana em favor de uma epistemologia naturalista. Ele procura circunscrever a especificidade do naturalismo psicológico que Freud reivindica e, a seguir, avaliar em que medida a epistemologia freudiana pode fornecer um modelo para o questionamento da dualidade que opõe as ciências naturais às ciências humanas.This paper discusses Freud's standing in favor of a naturalist epistemology. It seeks to circumscribe the specificity of the psychological naturalism claimed by him and, next, to evaluate the extent of Freudian epistemology as a model for challenging the duality which opposes natural and human sciences.

  18. Stopped nucleons in configuration space

    CERN Document Server

    Bialas, Andrzej; Koch, Volker

    2016-01-01

    In this note, using the colour string model, we study the configuration space distribution of stopped nucleons in heavy-ion collisions. We find that the stopped nucleons from the target and the projectile end up separated from each other by the distance increasing with the collision energy. In consequence, for the center of mass energies larger than 6 or 10 GeV (depending on the details of the model) it appears that the system created is not in thermal and chemical equilibrium, and the net baryon density reached is likely not much higher than that already present in the colliding nuclei.

  19. Laser photography system: hardware configuration

    Science.gov (United States)

    Piszczek, Marek; Rutyna, Krzysztof; Kowalski, Marcin; Zyczkowski, Marek

    2012-06-01

    Solution presented in this article is a system using image acquisition time gating method. The time-spatial framing method developed by authors was used to build Laser Photography System (LPS). An active vision system for open space monitoring and terrorist threats detection is being built as an effect of recent work lead in the Institute of Optoelectronics, MUT. The device is destined to prevent and recognize possible terrorist threats in important land and marine areas. The aim of this article is to discuss the properties and hardware configuration of the Laser Photography System.

  20. Electromagnetic configurations of rail guns

    Science.gov (United States)

    Fat'yanov, O. V.; Ostashev, V. E.; Lopyrev, A. N.; Ul'Yanov, A. V.

    1993-06-01

    Some problems associated with the electromagnetic acceleration of macrobodies in a rail gun are examined. An approach to the design of rail gun configurations is proposed, and some basic rail gun schemes are synthesized. The alternative rail gun schemes are compared in terms of electrode potential and stability of the electrode gap with respect to parasitic current shunting. The effect of the ohmic resistance of the electrodes and of the additional magnetization field on the spatial structure of the discharge in the rail gun channel is discussed. A classification of rail gun modifications is presented.

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

    DEFF Research Database (Denmark)

    Møller, P; Wallin, Håkan; Grunnet, N

    1998-01-01

    The induction of DNA damage by commonly used printing ink pigments, C.I. pigment orange 5 (C.I. 12075) and C.I. pigment yellow 12 (C.I. 21090), was investigated in freshly isolated rat hepatocytes with the comet assay. C.I. pigment yellow 12 is a 3,3'-dichlorobenzidine-based diarylide pigment, an......]quinoxaline. Our data indicate that both C.I. pigment orange 5 and C.I. pigment yellow 12 are genotoxic in hepatocytes with metabolizing capacities. However, further investigation of the metabolism and disposition are required for the evaluation of the safety of these pigments....

  2. Configurational diffusion of coal macromolecules

    Energy Technology Data Exchange (ETDEWEB)

    Guin, J.A.; Curtis, C.W.; Tarrer, A.R.; Kim, S.; Hwang, D.; Chen, C.C.; Chiou, Z.

    1991-01-01

    The objective of our research was to obtain fundamental information regarding the functional dependence of the diffusion coefficient of coal molecules on the ratio of molecule to pore diameter. That is, the objective of our study was to examine the effect of molecule size and configuration on hindered diffusion of coal macromolecules through as porous medium. To best accomplish this task, we circumvented the complexities of an actual porous catalyst by using a well defined porous matrix with uniform capillaric pores, i.e., a track-etched membrane. In this way, useful information was obtained regarding the relationship of molecular size and configuration on the diffusion rate of coal derived macromolecules through a pore structure with known geometry. Similar studies were performed using a pellet formed of porous alumina, to provide a link between the idealized membranes and the actual complex pore structure of real catalyst extrudates. The fundamental information from our study will be useful toward the tailoring of catalysts to minimize diffusional influences and thereby increase coal conversion and selectivity for desirable products. (VC)

  3. Dark energy stars: Stable configurations

    CERN Document Server

    Bhar, Piyali; Rahaman, Farook; Banerjee, Ayan

    2016-01-01

    In present paper a spherically symmetric stellar configuration has been analyzed by assuming the matter distribution of the stellar configuration is anisotropic in nature and compared with the realistic objects, namely, the low mass X-ray binaries (LMXBs) and X-ray pulsars. The analytic solution has been obtained by utilizing the dark energy equation of state for the interior solution corresponding to the Schwarzschild exterior vacuum solution at the junction interface. Several physical properties like energy conditions, stability, mass-radius ratio, and surface redshift are described through mathematical calculations as well as graphical plots. It is found that obtained mass-radius ration of the compact stars candidates like 4U 1820-30, PSR J 1614-2230, Vela X-1 and Cen X-3 are very much consistent with the observed data by Gangopadhyay et al. (Mon. Not. R. Astron. Soc. 431, 3216 (2013)). So our proposed model would be useful in the investigation of the possible clustering of dark energy.

  4. Tooling system configuration in FMSs

    Energy Technology Data Exchange (ETDEWEB)

    Grieco, A. [Universita degli Studi di Lecce (Italy); Semeraro, Q.; Tolio, T. [Facolta di Ingegneria, Milano (Italy)

    1996-12-31

    The increasing competition has led to product differentiation, life cycle shortening and rapid changes in the demand. One of the possible technological answer to these productive problems is represented by flexible automation and particularly by flexible manufacturing systems, that thanks to their flexibility give the possibility to answer to the variability in the product demand with reduced production costs and with limited flow times. With the advent of computerized manufacturing facilities, in particular FMS, it has become clear that tooling is a major constraint which could potentially prevent these systems from exploiting their full flexibility. Indeed the productivity of a flexible manufacturing system highly depends on the occurrence of conflicts regarding tool usage. This is the reason why tool management has become in the last decade an area of increased research activity. In this paper we present an analytical formulation for the tooling configuration problem in a flexible manufacturing system. The formulation determines the copies number for each tool type in the system minimizing the average lack of time in the machining centers for lack of the necessary tool, under the constraint of an assigned total number of tools. The results of the proposed method have been compared with two models of configuration of the tooling system proposed in literature by means of simulations experiments. The results of the simulations have underlined a meaningful increase of the performance of the system for the proposed model.

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

    DEFF Research Database (Denmark)

    Hvam, Lars; Malis, Martin

    2003-01-01

    How can complex product models be documented in a formalised way that consider both development and maintenance? The need for an effective documentation tool has emerged in order to document the development of product models. The product models have become more and more complex and comprehensive....... 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.......How can complex product models be documented in a formalised way that consider both development and maintenance? The need for an effective documentation tool has emerged in order to document the development of product models. The product models have become more and more complex and comprehensive...

  6. Guerra (in)justa, ciência (im)pura

    OpenAIRE

    Cascais, António Fernando

    2003-01-01

    Se há conjunção fatal, é entre guerra e ciência, em nome dos imperativos da defesa nacional. É hoje um dado adquirido que a Segunda Guerra Mundial foi tão extraordinariamente produtiva no campo científico, quanto inumana, da biomedicina criminosa nazi à física atômica norte-americana. Muitas das aplicações técnicas com que actualmente convivemos de forma pacífica, na maior candura e na maior inocência, tiveram origem em investigação fundamental e aplicada desenvolvida no dec...

  7. Editorial - Por uma nova ciência (nova?)

    OpenAIRE

    Roncalli, Angelo Giuseppe

    2015-01-01

    Os fractais fazem parte da identidade visual da revista que ora debuta no campo da divulgação científica, a “Ciência Plural”. Para além de mais um rótulo dentre tantos outros (ou mesmo um aparente pleonasmo) o adjetivo se coloca como aquilo que é composto, diversificado, múltiplo. Não se propõe como novo paradigma (nem poderia), mais que isso, admite a perspectiva crítica de qualquer um deles.3Pluralidade no seu sentido dialético, de realidades contraditórias. Enfim, trata-se de entender que ...

  8. Combustion Stratification for Naphtha from CI Combustion to PPC

    KAUST Repository

    Vallinayagam, R.

    2017-03-28

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

  9. Symmetry conserving configuration mixing method with cranked states

    CERN Document Server

    Borrajo, Marta; Egido, J Luis

    2015-01-01

    We present the first calculations of a symmetry conserving configuration mixing method (SCCM) using time-reversal symmetry breaking Hartree-Fock-Bogoliubov (HFB) states with the Gogny D1S interaction. The method includes particle number and tridimensional angular momentum symmetry restorations as well as configuration mixing within the generator coordinate method (GCM) framework. The nucleus $^{32}$Mg is chosen to show the performance and reliability of the calculations. Additionally, $0^{+}_{1}$, $2^{+}_{1}$ and $4^{+}_{1}$ states are computed for the magnesium isotopic chain, where a noticeable compression of the spectrum is obtained by including cranked states, leading to a very good agreement with the known experimental data.

  10. Symmetry conserving configuration mixing method with cranked states

    Directory of Open Access Journals (Sweden)

    Marta Borrajo

    2015-06-01

    Full Text Available We present the first calculations of a symmetry conserving configuration mixing method (SCCM using time-reversal symmetry breaking Hartree–Fock–Bogoliubov (HFB states with the Gogny D1S interaction. The method includes particle number and tridimensional angular momentum symmetry restorations as well as configuration mixing within the generator coordinate method (GCM framework. The nucleus 32Mg is chosen to show the performance and reliability of the calculations. Additionally, 01+, 21+ and 41+ states are computed for the magnesium isotopic chain, where a noticeable compression of the spectrum is obtained by including cranked states, leading to a very good agreement with the known experimental data.

  11. Configuration space Faddeev calculations. I. Triton ground state properties

    Science.gov (United States)

    Payne, G. L.; Friar, J. L.; Gibson, B. F.; Afnan, I. R.

    1980-08-01

    The formulation of Faddeev-type equations in configuration space is discussed. Numerical solutions are obtained using splines and the method of orthogonal collocation. Triton observables and wave-function probabilities are calculated for s-wave NN interaction models of Malfliet and Tjon and the tensor force model of Reid. Comparison with previously published triton results is made; our full five-channel results for the Reid soft-core potential are in excellent agreement with those obtained by Afnan and Birrell using separable expansion methods. NUCLEAR STRUCTURE 3H, Faddeev calculations configuration space.

  12. The configuration category of a product

    OpenAIRE

    de Brito, Pedro Boavida; Weiss, Michael S.

    2017-01-01

    A construction related to the Boardman-Vogt tensor product of operads allows us to describe the configuration category of a product manifold $M\\times N$ in terms of the configuration categories of the factors $M$ and $N$.

  13. Diversidade sexual e ensino de ciências: buscando sentidos

    Directory of Open Access Journals (Sweden)

    Leandro Jorge Coelho

    2015-12-01

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

  14. The radiation shielding potential of CI and CM chondrites

    Science.gov (United States)

    Pohl, Leos; Britt, Daniel T.

    2017-03-01

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

  15. 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...

  16. The Topology of the l-Arginine Exporter ArgO Conforms to an Nin-Cout Configuration in Escherichia coli: Requirement for the Cytoplasmic N-Terminal Domain, Functional Helical Interactions, and an Aspartate Pair for ArgO Function.

    Science.gov (United States)

    Pathania, Amit; Gupta, Arvind Kumar; Dubey, Swati; Gopal, Balasubramanian; Sardesai, Abhijit A

    2016-12-01

    ArgO and LysE are members of the LysE family of exporter proteins and ordinarily mediate the export of l-arginine (Arg) in Escherichia coli and l-lysine (Lys) and Arg in Corynebacterium glutamicum, respectively. Under certain conditions, ArgO also mediates Lys export. To delineate the arrangement of ArgO in the cytoplasmic membrane of E. coli, we have employed a combination of cysteine accessibility in situ, alkaline phosphatase fusion reporters, and protein modeling to arrive at a topological model of ArgO. Our studies indicate that ArgO assumes an Nin-Cout configuration, potentially forming a five-transmembrane helix bundle flanked by a cytoplasmic N-terminal domain (NTD) comprising roughly its first 38 to 43 amino acyl residues and a short periplasmic C-terminal region (CTR). Mutagenesis studies indicate that the CTR, but not the NTD, is dispensable for ArgO function in vivo and that a pair of conserved aspartate residues, located near the opposing edges of the cytoplasmic membrane, may play a pivotal role in facilitating transmembrane Arg flux. Additional studies on amino acid substitutions that impair ArgO function in vivo and their derivatives bearing compensatory amino acid alterations indicate a role for intramolecular interactions in the Arg export mechanism, and some interactions are corroborated by normal-mode analyses. Lastly, our studies suggest that ArgO may exist as a monomer in vivo, thus highlighting the requirement for intramolecular interactions in ArgO, as opposed to interactions across multiple ArgO monomers, in the formation of an Arg-translocating conduit.

  17. Knowledge Engineering for Embedded Configuration

    DEFF Research Database (Denmark)

    Oddsson, Gudmundur Valur

    2008-01-01

    . Simplifications of the internal workings are both due to hardware- and application-induced configuration taking place both within the overall system and in each subsystem. By relating parameters in such a way, the number of user inputs or decision variables should decrease drastically, thus increasing the overall......, 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...... that have been treated with extreme postponement, meaning that variance is given with variables while installing. Variables here can be both software- and hardware-like in nature. These variables are defined as decision variables, and it is the reduction of these variables that is the overall goal. The next...

  18. Code Organization and Configuration Management

    Institute of Scientific and Technical Information of China (English)

    J.P.Wellisch; I.Osborne; 等

    2001-01-01

    Industry experts are increasingly focusing on team productivity 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.We 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 multiproject environment.We use a structure that allows to maximise the independence of soft ware development in individual areas,and at the same time emphasises the overwhelming importance of the interdependencies between the packages and components in the system.We comment on release procedures,and describe the inter-relationship between release,development,integration,and testing.

  19. The Configuration Space Symmetries in the Quantum Bouncer

    Science.gov (United States)

    Lockerby, David

    We study a few-body particle system with contact interactions in a quantum bouncer potential well. In principle, the strength of the gravitational field can be extracted from the one-particle energy spectrum, but this is currently experimentally impractical. This project explores how varying the number of particles and tuning the particle interaction strength can improve measurement sensitivity. The analysis exploits the additional symmetries of configuration space that occur either in the unitary limit of contact interactions or when the bouncer potential is decorated with additional infinite delta-barriers.

  20. Configuration resonance in scattering scanning near-field optical microscopy

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A theoretical model is proposed in order to study the configuration resonance in s-SNOM. The electromagnetic coupling between the sample and the probe tip is described with the quasi-electrostatic field theory. This method permits us to analyze the configurational resonance evoked by the interaction between the probe tip and the sample in s-SNOM intuitively.The resonant conditions for a certain system are presented in an explicit form. On the condition of considering the actual size of the sample dipoles and the probe dipole, we discuss the possibility of realizing the configurational resonance for various material samples. The numerical results indicate that the polarizability of the dielectric probe tip is too small to arouse this resonance, whereas, with the surface plasmon resonance emerging on the metallic nanoparticles, the enhanced polarizability of the metallic probe tip ensures the requirements of fulfilling the resonance.

  1. Ensembles on configuration space classical, quantum, and beyond

    CERN Document Server

    Hall, Michael J W

    2016-01-01

    This book describes a promising approach to problems in the foundations of quantum mechanics, including the measurement problem. The dynamics of ensembles on configuration space is shown here to be a valuable tool for unifying the formalisms of classical and quantum mechanics, for deriving and extending the latter in various ways, and for addressing the quantum measurement problem. A description of physical systems by means of ensembles on configuration space can be introduced at a very fundamental level: the basic building blocks are a configuration space, probabilities, and Hamiltonian equations of motion for the probabilities. The formalism can describe both classical and quantum systems, and their thermodynamics, with the main difference being the choice of ensemble Hamiltonian. Furthermore, there is a natural way of introducing ensemble Hamiltonians that describe the evolution of hybrid systems; i.e., interacting systems that have distinct classical and quantum sectors, allowing for consistent descriptio...

  2. Estudos de Comunidade e ciências sociais no Brasil

    Directory of Open Access Journals (Sweden)

    Nemuel da Silva Oliveira

    2011-12-01

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

  3. Combined method for parallel manipulator configuration design

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    Configuration design is an essential, creative and decision-making step in parallel manipulator design process, in which modeling and assembly are iterative and trivial. Combined approach with automatic parametric modeling and automatic assembly is proposed for parallel manipulator configuration design. The design process and key techniques, such as configuration design, configuration verification, poses calculation of all parts in parallel manipulator, virtual assembly and etc., are discussed and demonstrated by an example. A software package is developed for parallel manipulator configuration design based on the proposed method with Visual C+ + and UG/OPEN on Unigraphics.

  4. LDA optical setup using holographic imaging configuration

    Science.gov (United States)

    Ghosh, Abhijit; Nirala, A. K.

    2015-11-01

    This paper describes one of the possible ways for improving fringe quality at LDA measuring volume using a holographic imaging configuration consisting of a single hololens. For its comparative study with a conventional imaging configuration, a complete characterization of fringes formed at the measurement volume by both the configuration is presented. Results indicate the qualitative as well as quantitative improvement of the fringes formed at measurement volume by the holographic imaging configuration. Hence it is concluded that use of holographic imaging configuration for making LDA optical setup is a better choice than the conventional one.

  5. Ciénega de Chapala, Jalisco, México

    Directory of Open Access Journals (Sweden)

    J. L. Martínez

    2005-01-01

    Full Text Available En la Ciénega de Chapala se llevaron a cabo una serie de experimentos de laboratorio y campo para determinar la interacción biológica entre la alimentación de la chinche apestosa y la severidad de tizón de la panoja del sorgo, causado por el hongo Fusarium moniliforme. La chinche Oebalus mexicanus es el insecto que predomina sobre las panojas de sorgo en esa región. F. moniliforme fue aislado del interior del insecto. Las pruebas de transmisión del patógeno resultaron positivas. Pruebas de regresión realizadas para los datos de 1996 y 1997 indican que del 70% al 85% del daño por tizón de la panoja se explica por la abundancia de la chinche apestosa.

  6. Autonomia ou dependência da ciência

    OpenAIRE

    Morin, Edgar; Centre National de la Recherche Scientifique

    2008-01-01

    Em consequência do “caso Sokal”1 , a questão de saber em que condições se pode falar de autonomia ou de dependência da ciência retomou toda a sua virulência e, cabe afirmar, toda a sua pertinência. Muitos viram na mistificação de Sokal um teste de falsificação científica: falsificar o enunciado de um discurso para testar os critérios de reconhecimento da sua validade. Mas parece mais divertido de ver nisso, antes de tudo, um jogo de cena entre dois poderes bastante distintos: os “científicos”...

  7. Ciência da Computação

    Directory of Open Access Journals (Sweden)

    André Felipe Henriques Librantz

    2006-01-01

    Full Text Available Este trabalho apresenta um sistema de navegação autônoma de robôs construídos com kits Lego Mindstorms, para cálculo de trajetórias. Esse sistema pode ser utilizado como instrumento pedagógico multidisciplinar no curso de Ciência da Computação, uma vez que, para o seu desenvolvimento são necessários conhecimentos de algoritmos, linguagem de programação, lógica computacional, estrutura de dados, inteligência artificial (IA, redes de computadores, computação gráfica e robótica.

  8. Fazer ciência: o lugar do conceito

    Directory of Open Access Journals (Sweden)

    Wilton Garcia

    2007-06-01

    Full Text Available Este texto visa abrir uma discussão acerca da pesquisa contemporânea, investindo o enfoque no discurso científico para uma abordagem dinâmica de estratégias discursivas. Tento realizar uma reflexão crítica sobre a produção do saber em alguns procedimentos conceituais. Neste caso, remeto o olhar a uma consideração teórico-metodológica que pretende contribuir à atualização do discurso da ciência, hoje, e permita propor maior flexibilidade e deslocamento diante das diferentes produções de conhecimento. Este trabalho, portanto, não pretende expor, diretamente, idéias sobre ciência, mas sobre o discurso dito científico. Nesta investigação crítica, apresento sucintamente a noção de pós-(desconstrução. Utilizo os estudos contemporâneos como eixo teórico-metodológico para este desenvolvimento argumentativo. Os estudos contemporâneos pesquisam as atualizações de conceitos, que se organizam mediante a produção de atualidades e vasculham uma (redimensão teórica e política, associada ao sistema flexível da linguagem. Essas atualizações esboçam a área dos estudos contemporâneos em sua intensidade descritiva, quando aciona um olhar investigativo sobre as inovações no discurso científico, hoje.

  9. 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...

  10. 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…

  11. Vortex configuration in the presence of local magnetic field and locally applied stress

    Science.gov (United States)

    Wissberg, Shai; Kremen, Anna; Shperber, Yishai; Kalisky, Beena

    2017-02-01

    Vortex configuration is determined by the repulsive interaction, which becomes dominant with increasing vortex density, by the pinning potential, and by other considerations such as the local magnetic fields, currents flowing in the sample, or as we showed recently, by local stress applied on the sample. In this work we describe different ways to control vortex configuration using scanning SQUID microscopy.

  12. 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…

  13. A Probabilistic Description of the Configurational Entropy of Mixing

    Directory of Open Access Journals (Sweden)

    Jorge Garcés

    2014-05-01

    Full Text Available This work presents a formalism to calculate the configurational entropy of mixing based on the identification of non-interacting atomic complexes in the mixture and the calculation of their respective probabilities, instead of computing the number of atomic configurations in a lattice. The methodology is applied in order to develop a general analytical expression for the configurational entropy of mixing of interstitial solutions. The expression is valid for any interstitial concentration, is suitable for the treatment of interstitial short-range order (SRO and can be applied to tetrahedral or octahedral interstitial solutions in any crystal lattice. The effect of the SRO of H on the structural properties of the Nb-H and bcc Zr-H solid solutions is studied using an accurate description of the configurational entropy. The methodology can also be applied to systems with no translational symmetry, such as liquids and amorphous materials. An expression for the configurational entropy of a granular system composed by equal sized hard spheres is deduced.

  14. A Biblioteconomia e a Ciência da Informação na taxionomia das ciências de Charles Sanders Peirce

    Directory of Open Access Journals (Sweden)

    Carlos Cândido de Almeida

    2005-07-01

    Full Text Available Mostra a taxionomia das ciências desenvolvida por Charles Sanders Peirce (1839-1914 que divide as ciências em três ramos: ciências teóricas, ciências da revisão e ciências aplicadas. Detalha principalmente as ciências teóricas: a Matemática, a Filosofia e a Idioscopia. Discute também o conceito de Biblioteconomia e de Ciência da Informação e que segundo as definições e características, encontradas na literatura consultada, estão na condição de ciências aplicadas, direcionadas a problemas práticos da sociedade, ou seja, o problema de controle e disseminação da informação.

  15. Efficient Modeling of Coulomb Interaction Effect on Exciton in Crystal-Phase Nanowire Quantum Dot

    DEFF Research Database (Denmark)

    Taherkhani, Masoomeh; Gregersen, Niels; Mørk, Jesper

    2016-01-01

    The binding energy and oscillation strength of the ground-state exciton in type-II quantum dot (QD) is calculated by using a post Hartree-Fock method known as the configuration interaction (CI) method which is significantly more efficient than conventional methods like ab initio method. We show t...... that the Coulomb interaction between electron and holes in these structures considerably affects the transition dipole moment which is the key parameter of optical quantum gating in STIRAP (stimulated Raman adiabatic passage) process for implementing quantum gates [1], [2]....

  16. Trophic analysis of the fish community in the Ciénega Churince, Cuatro Ciénegas, Coahuila

    Directory of Open Access Journals (Sweden)

    Ariana Hernández

    2017-09-01

    Full Text Available Fish diets were analyzed to evaluate the dynamic trophs of the fish community in the Churince wetland system of the Cuatro Ciénegas, where the fauna consists of nine species: endemic, native and introduced. In nine sampling events (between February 2011 and May 2014 556 specimens of all nine species were collected. Stomach contents were analyzed and the Relative Importance Index (IRI was calculated. The feed coefficient (Q of the diets and the accumulated trophic diversity (Hk, as well as the amplitude of the trophic niche were evaluated. Feeding strategies in the fish community were found to be eurifagic. The main foods in general were insects, crustaceans, gastropods, plants and teleosts. According to the average linkage method, four functional trophic groups were defined, with no higher consumption species; nevertheless all were regulators, mainly invertebrates. Therefore, the chain reaction in food control was higher from top to bottom, meaning a downwards dietary control.

  17. Trophic analysis of the fish community in the Ciénega Churince, Cuatro Ciénegas, Coahuila.

    Science.gov (United States)

    Hernández, Ariana; Espinosa-Pérez, Hector S; Souza, Valeria

    2017-01-01

    Fish diets were analyzed to evaluate the dynamic trophs of the fish community in the Churince wetland system of the Cuatro Ciénegas, where the fauna consists of nine species: endemic, native and introduced. In nine sampling events (between February 2011 and May 2014) 556 specimens of all nine species were collected. Stomach contents were analyzed and the Relative Importance Index (IRI) was calculated. The feed coefficient (Q) of the diets and the accumulated trophic diversity (Hk), as well as the amplitude of the trophic niche were evaluated. Feeding strategies in the fish community were found to be eurifagic. The main foods in general were insects, crustaceans, gastropods, plants and teleosts. According to the average linkage method, four functional trophic groups were defined, with no higher consumption species; nevertheless all were regulators, mainly invertebrates. Therefore, the chain reaction in food control was higher from top to bottom, meaning a downwards dietary control.

  18. Ciência e linguagem: Fleck e o estilo de pensamento como rede de significados na ciência

    OpenAIRE

    Fernanda Schiavo Nogueira

    2012-01-01

    Na investigação conduzida, pretendemos somar esforços a outras iniciativas ainda incipientes voltadas para a (re)descoberta das contribuições pioneiras dadas pela teoria da ciência de Ludwik Fleck, pensador polonês precursor, condenado a mais de três décadas de ostracismo. Para tanto, concentraremos as atenções sobre questão de fundamental importância no processo de elaboração das ideias originais de Fleck: a contraposição do pensador polonês ao Círculo de Viena, no geral, e a Carnap, no part...

  19. Ciência e consciência, conhecimento e liberdade

    Directory of Open Access Journals (Sweden)

    Luiz Roberto Alves

    2012-08-01

    Full Text Available No tempo de novas tramas tecnológicas e riscos globais, o pensamento científico elaborado na experiência brasileira celebra um texto memorável de pouco mais de 40 anos: Ciência e libertação, do físico nuclear J. Leite Lopes. O presente ensaio perscruta esse pensamento, que se comunica com a crítica científica horrorizada com os escombros do pós-guerra e se projeta numa visão de ruptura epistemológica em vista da realidade social. Tal movimento de política científica se converte em proposta de gestão do conhecimento. A atitude metodológica deste ensaio busca textos que testemunham o entre e o pós-guerra do século XX e em contribuições das ciências da natureza e da cultura dirigidos à construção da sociedade democrática. A obra de Leite Lopes reside aí, como um feixe de linguagens a serviço da mudança social e do efetivo desenvolvimento do Brasil e da América Latina.At the time of new technological schemes and global risks, scientific thinking developed in the Brazilian experience celebrates a memorable text of little more than 40 years: Science and Liberation, written by the nuclear physicist J. Leite Lopes. This paper investigates this thought, which communicates with the critical scientific horrified by the rubble of postwar and design a vision of epistemological rupture in view of social reality. This movement becomes a proposal for a management of knowledge. The methodological approach of this essay seeks texts that bear witness to and from post-war twentieth century, and contributions from the natural sciences and culture aimed at building a democratic society. The work of Leite Lopes lies there like a bunch of languages in the service of social change and the effective development of Brazil and Latin America.

  20. Variações sobre arte e ciência

    Directory of Open Access Journals (Sweden)

    Octavio Ianni

    2004-06-01

    Full Text Available O texto propõe aproximações entre ciência e arte por meio de contrastes e semelhanças reconhecíveis nessas modalidades discursivas de conhecimento, como linguagens e narrativas singulares, dotadas de características próprias, mas que freqüentemente se valem de procedimentos e recursos alheios. Busca salientar tanto os usos de recursos ficcionais pelos textos científicos, como o contrário, as valências cognitivas e mesmo a reconstrução complexa de experiências sociais pelos textos literários, articulados por uma ambição estética.The text establishes connections between science and art through the contrasts and similarities traceables in those discourses of knowledge, while languages and peculiar narratives endowed with its own traits, but that quite often appeal to alien proce-dures and resources. It seeks to point out the uses of fiction resources in scientific texts, as the opposite, the cognitives assets and even the complex reconstruction of social experiences found out literary texts, moved by an aesthetic ambition.

  1. Cientometria: a métrica da ciência

    Directory of Open Access Journals (Sweden)

    José Aparecido da Silva

    2001-01-01

    Full Text Available Cientometria é definida como o estudo da mensuração e quantificação do progresso científico, estando a pesquisa baseada em indicadores bibliométricos. A cientometria tem um grande potencial de aplicação, havendo interesse de Governos e instituições de pesquisas em utilizar este conhecimento com o objetivo de implementar diferentes formas de apoio ao desenvolvimento científico e tecnológico. Nos últimos tempos, também, ela tem sido usada para ajudar nações a tomarem decisões sobre quais áreas do saber necessitam de fundos especiais; além disso, a análise das citações ou dos fatores de impacto de periódicos e artigos vem se tornando uma fonte importante de informação para historiadores, sociólogos e outros pesquisadores interessados na evolução da ciência. Este artigo focaliza como diferentes indicadores de citação tornam possível verificar tanto a evolução das descobertas quanto o impacto do trabalho publicado. Esta análise quantitativa complementa as opiniões e os julgamentos realizados por especialistas (avaliação pelos pares, fornecendo instrumentos úteis e objetivos para avaliar os resultados da atividade científica.

  2. de La Ciénega, costa sur de Jalisco

    Directory of Open Access Journals (Sweden)

    Peter R. W. Gerritsen

    2008-01-01

    Full Text Available Hoy día la producción agroindustrial de alimentos es una actividad que está causando gran impacto tanto en los recursos naturales como en las culturas y los tejidos sociales; mientras que el modo campesino, opuesto al agroindustrial, propone una agricultura justa con base en las prácticas y experiencias campesinas generando así alternativas sustentables de producción.En este artículo se analizan cuatro estudios de caso de agricultores en el ejido de La Ciénega en la costa sur de Jalisco, los cuales se ubican en estos dos sistemas de producción. Los resultados exponen las técnicas de producción y estrategias campesinas que se desarrollan, así como la relación de los sistemas de producción ante las políticas agropecuarias. Terminamos resaltando la importancia de las prácticas y experiencias endógenas para el fortalecimiento de un desarrollo rural sustentable

  3. 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.

  4. 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.

  5. Offshore Vendors' Software Development Team Configuration

    DEFF Research Database (Denmark)

    Chakraborty, Suranjan; Sarker, Saonee; Rai, Sudhanshu

    2011-01-01

    , which the authors term as thin-at-client, thick-at-client, and hybrid. These configurations differ in terms of the size of the sub-teams in the different distributed locations and the nature of the ISD-related tasks performed by the distributed team members. In addition, the different configurations......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...... the appropriateness of the distributed ISD team configuration, including the volatility of the client organization’s environment and the extent to which the ISD tasks can be effortlessly moved to the vendor’s home location....

  6. Offshore Vendors’ Software Development Team Configurations

    DEFF Research Database (Denmark)

    Chakraborty, Suranjan; Sarker, Saonee; Rai, Sudhanshu

    2012-01-01

    , which the authors term as thin-at-client, thick-at-client, and hybrid. These configurations differ in terms of the size of the sub-teams in the different distributed locations and the nature of the ISD-related tasks performed by the distributed team members. In addition, the different configurations......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...... the appropriateness of the distributed ISD team configuration, including the volatility of the client organization’s environment and the extent to which the ISD tasks can be effortlessly moved to the vendor’s home location....

  7. Por uma nova abordagem da interface ciência/sociedade: a tarefa da filosofia da ciência no contexto dos science studies

    OpenAIRE

    André Luís De Oliveira Mendonça

    2008-01-01

    Com esta tese, eu examino a relação entre ciência e sociedade a partir das novas discussões no interior da filosofia da ciência, suscitadas, em grande parte, pelos trabalhos empíricos produzidos pelos science studies. Trata-se de uma abordagem temática, na qual eu discorro sobre as principais teses dos profissionais mais renomados e autorizados de escrita inglesa nas áreas de história da ciência, sociologia da ciência e filosofia da ciência, tais como Thomas Kuhn, Paul Feyerabend, David Bloor...

  8. Ecolifter Conceptual Configuration Design and Parameter Analysis

    Institute of Scientific and Technical Information of China (English)

    唐胜景

    2003-01-01

    In the phase of conceptually designing, the Ecolifter with three-lift-surface configuration, the influences of aircraft geometric parameters and configuration such as wing geometric parameters, canard parameters, aircraft center of gravity and engine positions and so on, on flight dynamic stability are discussed with the integrated analysis method. On the basis of the analysis of flight dynamic stability, the suitable wing geometric parameters are given and the improved aircraft configuration is proposed.

  9. METAMORPHIC MECHANISMS AND THEIR CONFIGURATION MODELS

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The concept of metamorphic mechanisms is presented, configuration models and configuration transformations relating to a set of new matrix operations are discussed and proposed. The configuration of a m etamorphic mechanism reflects the connectivity change in the mechanism during motions which r esults in mobility change and presents the characteristics of the mechanism which is discussed in various applications particularly in decorative artifacts. The characteristics is further investigated with mobility analysis.

  10. Optimization of experimental snowflake configurations on TCV

    OpenAIRE

    Ambrosino, R; Albanese, R.; Coda, S.; Mattei, M.; Moret, J. -M.; Reimerdes, H.

    2014-01-01

    The design of a snowflake (SF) equilibrium requires a strong effort on the poloidal field (PF) currents in terms of MAturns and mechanical loads. This has limited the maximum plasma current in SF configurations on Tokamak a Configuration Variable (TCV) to values well below the intrinsic magnetohydrodynamic limits. In this paper the definition of optimized SF configurations in TCV and their experimental tests are illustrated. The PF current optimization procedure proposed in Albanese et al (20...

  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. Peltier Current Leads with conical configuration

    Science.gov (United States)

    Hakimi, I.; Nikulshin, Y.; Wolfus, S.; Yeshurun, Y.

    2016-04-01

    Current leads in cryogenic systems are a major heat source which eventually affects the entire system. It has been shown in recent years that Peltier elements are useful in reducing incoming heat into the cold system. In this article we present a new tapered cone-like configuration of the Peltier Current Leads which increases the power saving. This configuration is compared to the standard cylindrical configuration utilizing advanced ANSYS simulations. The simulations show an additional power saving of 4% when using the tapered lead configuration.

  13. 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.

  14. Comparison between four dissimilar solar panel configurations

    Science.gov (United States)

    Suleiman, K.; Ali, U. A.; Yusuf, Ibrahim; Koko, A. D.; Bala, S. I.

    2017-03-01

    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.

  15. (Re)configuration based on model generation

    CERN Document Server

    Friedrich, Gerhard; Falkner, Andreas A; Haselböck, Alois; Schenner, Gottfried; Schreiner, Herwig; 10.4204/EPTCS.65.3

    2011-01-01

    Reconfiguration is an important activity for companies selling configurable products or services which have a long life time. However, identification of a set of required changes in a legacy configuration is a hard problem, since even small changes in the requirements might imply significant modifications. In this paper we show a solution based on answer set programming, which is a logic-based knowledge representation formalism well suited for a compact description of (re)configuration problems. Its applicability is demonstrated on simple abstractions of several real-world scenarios. The evaluation of our solution on a set of benchmark instances derived from commercial (re)configuration problems shows its practical applicability.

  16. Dynamic Airspace Configuration Tool (DACT) Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Metron Aviation will develop optimization algorithms and an automated tool for performing dynamic airspace configuration under different operational scenarios. The...

  17. Reflexões sobre o método nas ciências e o ensino de ciências

    Directory of Open Access Journals (Sweden)

    Ierecê BARBOSA, Dayse Peixoto MAIA

    2012-01-01

    Full Text Available This essay addresses the need for an integration between the paradigms that focus on science education in thesense that the apparent dichotomy between them paradigm generates a conflict situation for the student to address issuesof lead in the sciences, they can find shelter in both approaches. These are two paradigms capable of integrating witheach other, one of a more objectivist, in the prevailing empiricism and quantitative research nicknamed subjectivist andanother with a preponderance of phenomenology, arguing calls qualitative research. The methodological approach wasbased on a literature based on Apolinário (2009, Serrano (1998, Sanchez (2007, Davydov (1998, Leontiev (1983among others, and participant observation in the classroom. The results indicate the need for a properly structurededucational field, in which students build, based on autonomy, a way "free" in terms of paradigmatic andmethodological approaches, through a pedagogical performance and accurate use of available means and resources bytwo chains. This set of combined strategies can be configured in an important method to be enjoyed by both intrinsicscience in its origin, as its teaching, bringing conditions and causing a stance that could help in the analysis andunderstanding of the concepts of vanguard of contemporary science important in the students cognition.

  18. Outburst-related period changes of recurrent nova CI aquilae

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, R. E.; Honeycutt, R. K., E-mail: honey@astro.indiana.edu, E-mail: rewilson@ufl.edu [Astronomy Department, Indiana University, Swain Hall West, Bloomington, IN 47405 (United States)

    2014-11-01

    Pre-outburst and post-outburst light curves and post-outburst eclipse timings are analyzed to measure any period (P) change related to nova CI Aql's outburst of early 2000 and a mean post-outburst dP/dt, which then lead to estimates of the accreting component's rate of mass (M) change and its overall outburst-related change of mass over roughly a decade of observations. We apply a recently developed procedure for unified analysis of three timing-related data types (light curves, radial velocities, and eclipse timings), although with only light curves and timings in this case. Fits to the data are reasonably good without need for a disk in the light-curve model, although the disk certainly exists and has an important role in our post-outburst mass flow computations. Initial experiments showed that, although there seems to be an accretion hot spot, it has essentially no effect on derived outburst-related ΔP or on post-outburst dP/dt. Use of atomic time (HJED) in place of HJD also has essentially nil effect on ΔP and dP/dt. We find ΔP consistently negative in various types of solutions, although at best only marginally significant statistically in any one experiment. Pre-outburst HJD {sub 0} and P results are given, as are post-outburst HJD {sub 0}, P, and dP/dt, with light curves and eclipse times as joint input, and also with only eclipse time input. Post-outburst dP/dt is negative at about 2.4σ. Explicit formulae for mass transfer rates and epoch-to-epoch mass change are developed and applied. A known offset in the magnitude zero point for 1991-1994 is corrected.

  19. Por uma ciência formativa e indiciária: proposta epistemológica para a ciência da informação Formative science and indicial science: epistemological proposal for information science

    Directory of Open Access Journals (Sweden)

    Eliany Alvarenga de Araújo

    2006-01-01

    Full Text Available Reflexão epistemológica sobre a Ciência da Informação como “fazer científico” que se estrutura na Ciência Moderna, em termos teóricos e metodológicos e nas Tecnologias daInformação, em termos aplicados. Tal configuração possibilitou o surgimento desta ciência, porém consideramos que a mesma não garantirá à mesma o pleno desenvolvimento comocampo de conhecimento consistente e moderno. A Ciência Moderna, enquanto visão e prática científica encontra-se esgotada e as Tecnologias de Informação são apenas mecanismos autoregulados que funcionam segundo princípios de automatismos. A partir destas considerações propomos o conceito de ciência formativa (Bachelard, 1996 e o paradigma indiciário (Ginzburg, 1991 como bases teóricas e metodológicas para uma epistemologia da Ciência da Informação. O conceito de ciência formativa se baseia no principio dos três estados do espírito científico e nas condições psicológicas do progresso científico e o paradigma indiciário propõe a intuição (empírica e racional como base metodológica para o fazer científico.Epistemological reflections on the Information Science as scientific field that if structure in the context of modern science, in theoretical and methodological terms and technologies of the information in applied terms. Such configuration made possible the sprouting of this science; however we consider that the same one will not guarantee to this science the full development as field of consistent and modern knowledge. Modern Science, while scientific practical vision and meets depleted and the information technologies are only auto-regulated mechanisms that function according to principles of automatisms. To leave of these considerations we propols the concept of Formative Science (Bachelard, 1996 and the Indiciario Paradigm (1991 with epistemological basis for the Information Science. The concept of formative science if a base on the principles of tree

  20. Symmetry in Sphere-Based Assembly Configuration Spaces

    Directory of Open Access Journals (Sweden)

    Meera Sitharam

    2016-01-01

    Full Text Available Many remarkably robust, rapid and spontaneous self-assembly phenomena occurring in nature can be modeled geometrically, starting from a collection of rigid bunches of spheres. This paper highlights the role of symmetry in sphere-based assembly processes. Since spheres within bunches could be identical and bunches could be identical, as well, the underlying symmetry groups could be of large order that grows with the number of participating spheres and bunches. Thus, understanding symmetries and associated isomorphism classes of microstates that correspond to various types of macrostates can significantly increase efficiency and accuracy, i.e., reduce the notorious complexity of computing entropy and free energy, as well as paths and kinetics, in high dimensional configuration spaces. In addition, a precise understanding of symmetries is crucial for giving provable guarantees of algorithmic accuracy and efficiency, as well as accuracy vs. efficiency trade-offs in such computations. In particular, this may aid in predicting crucial assembly-driving interactions. This is a primarily expository paper that develops a novel, original framework for dealing with symmetries in configuration spaces of assembling spheres, with the following goals. (1 We give new, formal definitions of various concepts relevant to the sphere-based assembly setting that occur in previous work and, in turn, formal definitions of their relevant symmetry groups leading to the main theorem concerning their symmetries. These previously-developed concepts include, for example: (i assembly configuration spaces; (ii stratification of assembly configuration space into configurational regions defined by active constraint graphs; (iii paths through the configurational regions; and (iv coarse assembly pathways. (2 We then demonstrate the new symmetry concepts to compute the sizes and numbers of orbits in two example settings appearing in previous work. (3 Finally, we give formal

  1. Configuration effects on texture transparency.

    Science.gov (United States)

    Kawabe, Takahiro; Miura, Kayo

    2004-01-01

    This study examined the factors producing the perception of transparency between overlaid regions composed of Gabor micro-patterns as functions of their spatial frequency, separation of overlaid regions, and types of orientation modulation. The results showed that the likelihood of perceiving transparency was high both when (1) the difference in Gabor spatial frequency between regions was large, and (2) the region boundary, which was formed by short-range orientation differences in the Gabor micro-patterns, clearly emerged. We conclude that texture transparency appears to result from an interaction between a boundary-detection mechanism defining the shape of each region and a surface-detection mechanism assigning the boundary.

  2. Experiment Configurations for the DAST

    Science.gov (United States)

    1978-01-01

    This image shows three vehicle configurations considered for the Drones for Aerodynamic and Structural Testing (DAST) program, conducted at NASA's Dryden Flight Research Center between 1977 and 1983. The DAST project planned for three wing configurations. These were the Instrumented Standard Wing (ISW), the Aeroelastic Research Wing-1 (ARW-1), and the ARW-2. After the DAST-1 crash, project personnel fitted a second Firebee II with a rebuilt ARW-1 wing. Due to the project's ending, it never flew the ARW-2 wing. These are the image contact sheets for each image resolution of the NASA Dryden Drones for Aerodynamic and Structural Testing (DAST) Photo Gallery. From 1977 to 1983, the Dryden Flight Research Center, Edwards, California, (under two different names) conducted the DAST Program as a high-risk flight experiment using a ground-controlled, pilotless aircraft. Described by NASA engineers as a 'wind tunnel in the sky,' the DAST was a specially modified Teledyne-Ryan BQM-34E/F Firebee II supersonic target drone that was flown to validate theoretical predictions under actual flight conditions in a joint project with the Langley Research Center, Hampton, Virginia. The DAST Program merged advances in electronic remote control systems with advances in airplane design. Drones (remotely controlled, missile-like vehicles initially developed to serve as gunnery targets) had been deployed successfully during the Vietnamese conflict as reconnaissance aircraft. After the war, the energy crisis of the 1970s led NASA to seek new ways to cut fuel use and improve airplane efficiency. The DAST Program's drones provided an economical, fuel-conscious method for conducting in-flight experiments from a remote ground site. DAST explored the technology required to build wing structures with less than normal stiffness. This was done because stiffness requires structural weight but ensures freedom from flutter-an uncontrolled, divergent oscillation of the structure, driven by aerodynamic

  3. Ciência em Cuba: uma aposta pela soberania

    Directory of Open Access Journals (Sweden)

    Orfilio Peláez Mendoza

    2011-01-01

    Full Text Available No dia 15 de janeiro de 1960, o então primeiro-ministro do Governo Revolucionário, Fidel Castro Ruz, disse que o futuro de Cuba teria que ser necessariamente um futuro de homens de ciência, um futuro de homens de pensamento. Meio século depois de pronunciada tão profética frase, a ilha caribenha é um país de pesquisadores, especialistas e operários altamente qualificados, que dispõe de uma das indústrias biotecnológicas mais importantes do mundo, com resultados comparáveis aos atingidos pelas nações líderes nessa área do conhecimento, e na qual a atividade científica está a caminho de se converter numa potente força produtiva, geradora de significativo ingresso de divisas e de um bem-estar maior para a sociedade.El 15 de enero de 1960 el entonces primer ministro del Gobierno Revolucionario, Fidel Castro Ruz, dijo que el futuro de Cuba tendría que ser necesariamente un futuro de hombres de ciencia, un futuro de hombres de pensamiento. Medio siglo después de pronunciada tan profética frase, la Isla caribeña es un país de investigadores, especialistas y obreros altamente calificados, que dispone de una de las industrias biotecnológicas más pujantes del mundo, con resultados comparables a los alcanzados por las naciones líderes en esta esfera del conocimiento, y donde la actividad científica va en camino de convertirse en una potente fuerza productiva, generadora de significativos ingresos en divisas y de un mayor bienestar para la sociedad.On January 15, 1960, Fidel Castro Ruz, then prime minister of the Revolutionary Government, said that Cuba's future would necessarily have to be a future of men of science, a future of men of thought. Half a century after this prophetic announcement, the Caribbean island is a country of researchers, specialists and highly skilled workers, boasting one of the world's most important biotechnological industries, with achievements comparable to those of leading nations in this field of

  4. 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 i...

  5. 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.

  6. Existence Regions of Shock Wave Triple Configurations

    Science.gov (United States)

    Bulat, Pavel V.; Chernyshev, Mikhail V.

    2016-01-01

    The aim of the research is to create the classification for shock wave triple configurations and their existence regions of various types: type 1, type 2, type 3. Analytical solutions for limit Mach numbers and passing shock intensity that define existence region of every type of triple configuration have been acquired. The ratios that conjugate…

  7. Subsets of configurations and canonical partition functions

    DEFF Research Database (Denmark)

    Bloch, J.; Bruckmann, F.; Kieburg, M.;

    2013-01-01

    We explain the physical nature of the subset solution to the sign problem in chiral random matrix theory: the subset sum over configurations is shown to project out the canonical determinant with zero quark charge from a given configuration. As the grand canonical chiral random matrix partition...

  8. Private Cloud Configuration with MetaConfig

    DEFF Research Database (Denmark)

    Nielsen, Thomas; Iversen, Christian; Bonnet, Philippe

    2011-01-01

    configurations congruent with a given specification, even in the face of unexpected changes? System administrators should be able to rely on appropriate tools to tackle these questions. However, today, even if tools exist to automate system configuration, there is no solution that seamlessly integrate...

  9. 14 CFR 35.2 - Propeller configuration.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 1 2010-01-01 2010-01-01 false Propeller configuration. 35.2 Section 35.2 Aeronautics and Space FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF TRANSPORTATION AIRCRAFT AIRWORTHINESS STANDARDS: PROPELLERS General § 35.2 Propeller configuration. The applicant must provide a list of all...

  10. Marking up lattice QCD configurations and ensembles

    CERN Document Server

    Coddington, P; Maynard, C M; Pleiter, D; Yoshié, T

    2007-01-01

    QCDml is an XML-based markup language designed for sharing QCD configurations and ensembles world-wide via the International Lattice Data Grid (ILDG). Based on the latest release, we present key ingredients of the QCDml in order to provide some starting points for colleagues in this community to markup valuable configurations and submit them to the ILDG.

  11. 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 va...

  12. 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...

  13. Speeding up Derivative Configuration from Product Platforms

    Directory of Open Access Journals (Sweden)

    Ruben Heradio

    2014-06-01

    Full Text Available To compete in the global marketplace, manufacturers try to differentiate their products by focusing on individual customer needs. Fulfilling this goal requires that companies shift from mass production to mass customization. Under this approach, a generic architecture, named product platform, is designed to support the derivation of customized products through a configuration process that determines which components the product comprises. When a customer configures a derivative, typically not every combination of available components is valid. To guarantee that all dependencies and incompatibilities among the derivative constituent components are satisfied, automated configurators are used. Flexible product platforms provide a big number of interrelated components, and so, the configuration of all, but trivial, derivatives involves considerable effort to select which components the derivative should include. Our approach alleviates that effort by speeding up the derivative configuration using a heuristic based on the information theory concept of entropy.

  14. Graph theory for FPGA minimum configurations

    Institute of Scientific and Technical Information of China (English)

    Ruan Aiwu; Li Wenchang; Xiang Chuanyin; Song Jiangmin; Kang Shi; Liao Yongbo

    2011-01-01

    A traditional bottom-up modeling method for minimum configuration numbers is adopted for the study of FPGA minimum configurations.This method is limited ifa large number of LUTs and multiplexers are presented.Since graph theory has been extensively applied to circuit analysis and test,this paper focuses on the modeling FPGA configurations.In our study,an internal logic block and interconnections of an FPGA are considered as a vertex and an edge connecting two vertices in the graph,respectively.A top-down modeling method is proposed in the paper to achieve minimum configuration numbers for CLB and IOB.Based on the proposed modeling approach and exhaustive analysis,the minimum configuration numbers for CLB and IOB are five and three,respectively.

  15. Vespeiros da razão: perspectivas para um diálogo entre as ciências biológicas e as ciências sociais

    Directory of Open Access Journals (Sweden)

    Ricardo Waizbort

    2008-01-01

    Full Text Available Desde pelo menos A origem das espécies, de Darwin, publicado em 1859, cientistas naturais e cientistas sociais têm discutido a possibilidade de unificar as ciências biológicas e as humanas. O presente artigo tem como objetivo trazer à luz algumas dessas tentativas de considerar a importância das bases biológicas para compreender e explicar certos aspectos do comportamento humano. Embora esse seja um tema um tanto conturbado, sobretudo quando visto de um ponto de vista político, nas últimas décadas foram desenvolvidos modelos testáveis que indicam que os sistemas genéticos dos seres humanos são necessários, mas não suficientes, para equacionarmos certos conflitos de interesse que surgem nas mais variadas formas de interação social.Ever since Darwin published The origin of species, in 1859, natural and social scientists have been arguing about the possibility of constructing a bridge between biological and social sciences. The aim of this article is to shed light on some of these approaches in order to comprehend and explain some aspects of human behavior. Although such an issue is very controversial, mainly in a political perspective, in recent decades scientists have developed assayable models demonstrating the necessity of genetic systems, to equate certain interest conflicts that appear in variable forms of social interactions.

  16. Magnetic Dimer Excitations in Cs3Cr2CI9 Studied by Neutron Scattering

    DEFF Research Database (Denmark)

    Leuenberger, Bruno; Güdel, Hans U.; Kjems, Jørgen

    1985-01-01

    nearest-neighbor interactions need to be considered. From the excellent fit, three exchange parameters were obtained: J = -1.75 meV (intradimer), J = -0.032 meV (interdimer, intrasublattice) and J, = -0.031 meV (interdimer,i ntersublattice). These values indicate that Cs3Cr26I9is far from ordering......The energy dispersion of the singlet-triplet dimer excitation in Cs3Cr2CI9h as been studied by inelastic neutron scattering (INS) at temperatures down to 1.3 K. The results can be accounted for by using a completely isotropic Heisenberg Hamiltonian in the random phase approximation (RPA). Only...

  17. SiS低激发态势能曲线和光谱性质的全电子组态相互作用方法研究%All-electron configuration interaction study on p otential energy curves of low-lying excited states and sp ectroscopic prop erties of SiS

    Institute of Scientific and Technical Information of China (English)

    李瑞; 张晓美; 李奇楠; 罗旺; 金明星; 徐海峰; 闫冰

    2014-01-01

    The 18 Λ-S states correlated to the lowest dissociation (Si(3Pg)+S(3Pg)) limit are computed with high-level mul-tireference configuration interaction (MRCI(SD)) approach through utilizing all-electron aug-cc-pwCVQZ-DK basis set. The scalar relativistic effect and the core-valence correlation effect of Si (2s22p6) and S (2s22p6) are taken into account. On the basis of calculated potential energy curves, the spectroscopic constants of the bound states are fitted, including equilibrium distance Re , adiabatic transition energies Te , harmonic vibrational frequenciesωe , anharmonic termsωe xe , and rotational constant Be . The electronic configurations at different bond lengths are given. The electronic dipole moments of 18 Λ-S states are calculated, illuminating the influence of electronic configuration variation on electronic dipole moment. With the help of nonvanishing spin-orbit matrixelements including b3Π and A1Π as a function of the internuclear distance, the nearby state perturbations to b3Π and A1Π are discussed in detail. Finally, the transition dipole moments and Franck-Condon factors of A1Π-X1Σ+ and E1Σ+-X1Σ+ transitions are obtained, and radiative lifetimes of five lowest vibrational levels of the two singlet excited states are evaluated.%基于全电子的相关一致极化4-ζ(aug-cc-pwCVQZ-DK)基组,采用高精度的多参考组态相互作用方法计算了SiS自由基与最低的解离极限Si(3Pg)+S(3Pg)对应的18个Λ-S电子态的势能曲线。计算中考虑了标量相对论效应以及Si(2s22p6)和S(2s22p6)内壳层电子产生的关联效应。基于计算的势能曲线,拟合出了束缚态的光谱参数,包括平衡核间距Re,绝热激发能Te,振动常数ωe和ωeχe,平衡转动常数Be;并分析了束缚态在不同键长位置处的电子组态。计算了18个Λ-S态的电偶极矩函数,阐明了电子态的组态变化对电偶极矩的影响。给出了包含b3Π和A1Π态的自旋-轨道矩阵元随核间距变

  18. Mixed configuration ground state in iron(II) phthalocyanine

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Rodriguez, Javier; Toby, Brian; van Veenendaal, Michel

    2015-06-23

    We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state (5A1g is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.

  19. Sectorization and Configuration Transition in Airspace Design

    Directory of Open Access Journals (Sweden)

    Xiang Zou

    2016-01-01

    Full Text Available Current airspace is sectorized according to some predefined rules that are not flexible. To facilitate utilizing the airspace more efficiently, methods to design sectors need to be promoted. In this paper, we propose an undirected graph cut-based approach that employs a memetic local search-embedded constrained evolution algorithm, NSGA-II, to generate nondominated airspace configurations. We also propose a new concave hull-based method to automatically depict sector boundaries. In addition, we also study the configuration transition problem. We define the similarity of the two different configurations and calculate their similarity with a bisection diagram and a minimum cost flow algorithm. We build a forward network to represent configuration transitions across several consecutive time periods and use multiobjective dynamic programming to determine a series of nondominated configuration links from the first period to the end. We test our approaches by simulation in high-altitude airspace controlled by Beijing Area Control Center. The results show that our sectorization method outperforms the current configuration in practice, providing a lower sector number, lower intersector flow, more balanced workload distribution among the different sectors, and no constraint violations, so that the proposed approach shows its significant potential as practical applications for dynamic airspace configuration.

  20. Configurational Molecular Glue: One Optically Active Polymer Attracts Two Oppositely Configured Optically Active Polymers.

    Science.gov (United States)

    Tsuji, Hideto; Noda, Soma; Kimura, Takayuki; Sobue, Tadashi; Arakawa, Yuki

    2017-03-24

    D-configured poly(D-lactic acid) (D-PLA) and poly(D-2-hydroxy-3-methylbutanoic acid) (D-P2H3MB) crystallized separately into their homo-crystallites when crystallized by precipitation or solvent evaporation, whereas incorporation of L-configured poly(L-2-hydroxybutanoic acid) (L-P2HB) in D-configured D-PLA and D-P2H3MB induced co-crystallization or ternary stereocomplex formation between D-configured D-PLA and D-P2H3MB and L-configured L-P2HB. However, incorporation of D-configured poly(D-2-hydroxybutanoic acid) (D-P2HB) in D-configured D-PLA and D-P2H3MB did not cause co-crystallization between D-configured D-PLA and D-P2H3MB and D-configured D-P2HB but separate crystallization of each polymer occurred. These findings strongly suggest that an optically active polymer (L-configured or D-configured polymer) like unsubstituted or substituted optically active poly(lactic acid)s can act as "a configurational or helical molecular glue" for two oppositely configured optically active polymers (two D-configured polymers or two L-configured polymers) to allow their co-crystallization. The increased degree of freedom in polymer combination is expected to assist to pave the way for designing polymeric composites having a wide variety of physical properties, biodegradation rate and behavior in the case of biodegradable polymers.