Variational configuration interaction methods and comparison with perturbation theory
International Nuclear Information System (INIS)
Pople, J.A.; Seeger, R.; Krishnan, R.
1977-01-01
A configuration interaction (CI) procedure which includes all single and double substitutions from an unrestricted Hartree-Fock single determinant is described. This has the feature that Moller-Plesset perturbation results to second and third order are obtained in the first CI iterative cycle. The procedure also avoids the necessity of a full two-electron integral transformation. A simple expression for correcting the final CI energy for lack of size consistency is proposed. Finally, calculations on a series of small molecules are presented to compare these CI methods with perturbation theory
International Nuclear Information System (INIS)
Freed, K.F.; Herman, M.F.; Yeager, D.L.
1980-01-01
A description is provided of the common conceptual origins of many-body equations of motion and Green's function methods in Liouville operator formulations of the quantum mechanics of atomic and molecular electronic structure. Numerical evidence is provided to show the inadequacies of the traditional strictly perturbative approaches to these methods. Nonperturbative methods are introduced by analogy with techniques developed for handling large configuration interaction calculations and by evaluating individual matrix elements to higher accuracy. The important role of higher excitations is exhibited by the numerical calculations, and explicit comparisons are made between converged equations of motion and configuration interaction calculations for systems where a fundamental theorem requires the equality of the energy differences produced by these different approaches. (Auth.)
Tubman, Norm; Whaley, Birgitta
The development of exponential scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, allows exact diagonalization through stochastically sampling of determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, together with a stochastic projected wave function, which are used to explore the important parts of Hilbert space. However, a stochastic representation of the wave function is not required to search Hilbert space efficiently and new deterministic approaches have recently been shown to efficiently find the important parts of determinant space. We shall discuss the technique of Adaptive Sampling Configuration Interaction (ASCI) and the related heat-bath Configuration Interaction approach for ground state and excited state simulations. We will present several applications for strongly correlated Hamiltonians. This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences.
Electronic spectra of DyF studied by four-component relativistic configuration interaction methods
Energy Technology Data Exchange (ETDEWEB)
Yamamoto, Shigeyoshi, E-mail: syamamot@lets.chukyo-u.ac.jp [School of International Liberal Studies, Chukyo University, 101-2 Yagoto-Honmachi, Showa-ku, Nagoya 466-8666 (Japan); Tatewaki, Hiroshi [Institute of Advanced Studies in Artificial Intelligence, Chukyo University, Toyota 470-0393 (Japan); Graduate School of Natural Sciences, Nagoya City University, Aichi 467-8501 (Japan)
2015-03-07
The electronic states of the DyF molecule below 3.0 eV are studied using 4-component relativistic CI methods. Spinors generated by the average-of-configuration Hartree-Fock method with the Dirac-Coulomb Hamiltonian were used in CI calculations by the KRCI (Kramers-restricted configuration interaction) program. The CI reference space was generated by distributing 11 electrons among the 11 Kramers pairs composed mainly of Dy [4f], [6s], [6p] atomic spinors, and double excitations are allowed from this space to the virtual molecular spinors. The CI calculations indicate that the ground state has the dominant configuration (4f{sup 9})(6s{sup 2})(Ω = 7.5). Above this ground state, 4 low-lying excited states (Ω = 8.5, 7.5, 7.5, 7.5) are found with dominant configurations (4f{sup 10})(6s). These results are consistent with the experimental studies of McCarthy et al. Above these 5 states, 2 states were observed at T{sub 0} = 2.39 eV, 2.52 eV by McCarthy et al. and were named as [19.3]8.5 and [20.3]8.5. McCarthy et al. proposed that both states have dominant configurations (4f{sup 9})(6s)(6p), but these configurations are not consistent with the large R{sub e}’s (∼3.9 a.u.) estimated from the observed rotational constants. The present CI calculations provide near-degenerate states of (4f{sup 10})(6p{sub 3/2,1/2}), (4f{sup 10})(6p{sub 3/2,3/2}), and (4f{sup 9})(6s)(6p{sub 3/2,1/2}) at around 3 eV. The former two states have larger R{sub e} (3.88 a.u.) than the third, so that it is reasonable to assign (4f{sup 10})(6p{sub 3/2,1/2}) to [19.3]8.5 and (4f{sup 10})(6p{sub 3/2,3/2}) to [20.3]8.5.
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.
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
Energy Technology Data Exchange (ETDEWEB)
Tubman, Norm M.; Lee, Joonho; Takeshita, Tyler Y.; Head-Gordon, Martin; Whaley, K. Birgitta [University of California, Berkeley, Berkeley, California 94720 (United States)
2016-07-28
Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact diagonalization through stochastically sampling determinants. The method derives its utility from the information in the matrix elements of the Hamiltonian, along with a stochastic projected wave function, to find the important parts of Hilbert space. However, the stochastic representation of the wave function is not required to search Hilbert space efficiently, and here we describe a highly efficient deterministic method that can achieve chemical accuracy for a wide range of systems, including the difficult Cr{sub 2} molecule. We demonstrate for systems like Cr{sub 2} that such calculations can be performed in just a few cpu hours which makes it one of the most efficient and accurate methods that can attain chemical accuracy for strongly correlated systems. In addition our method also allows efficient calculation of excited state energies, which we illustrate with benchmark results for the excited states of C{sub 2}.
Gauge-Invariant Formulation of Time-Dependent Configuration Interaction Singles Method
Directory of Open Access Journals (Sweden)
Takeshi Sato
2018-03-01
Full Text Available We propose a gauge-invariant formulation of the channel orbital-based time-dependent configuration interaction singles (TDCIS method [Phys. Rev. A, 74, 043420 (2006], one of the powerful ab initio methods to investigate electron dynamics in atoms and molecules subject to an external laser field. In the present formulation, we derive the equations of motion (EOMs in the velocity gauge using gauge-transformed time-dependent, not fixed, orbitals that are equivalent to the conventional EOMs in the length gauge using fixed orbitals. The new velocity-gauge EOMs avoid the use of the length-gauge dipole operator, which diverges at large distance, and allows us to exploit computational advantages of the velocity-gauge treatment over the length-gauge one, e.g., a faster convergence in simulations with intense and long-wavelength lasers, and the feasibility of exterior complex scaling as an absorbing boundary. The reformulated TDCIS method is applied to an exactly solvable model of one-dimensional helium atom in an intense laser field to numerically demonstrate the gauge invariance. We also discuss the consistent method for evaluating the time derivative of an observable, which is relevant, e.g., in simulating high-harmonic generation.
Energy Technology Data Exchange (ETDEWEB)
Lötstedt, Erik, E-mail: lotstedt@chem.s.u-tokyo.ac.jp; Kato, Tsuyoshi; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)
2016-04-21
An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.
International Nuclear Information System (INIS)
Machado, F.B.C.
1985-01-01
The use of the configuration (CI) method for the calculation of very accurate potential energy curves and dipole moment functions, and then their use in the comprehension of spectroscopic properties of diatomic molecules is presented. The spectroscopic properties of CH + and CD + such as: vibrational levels, spectroscopic constants, averaged dipole moments for all vibrational levels, radiative transition probabilities for emission and absorption, and radiative lifetimes are verificated. (M.J.C.) [pt
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 ...
Liao, Chuan-Chieh; Hsiao, Wen-Wei; Lin, Ting-Yu; Lin, Chao-An
2015-06-01
Numerical investigations are carried out for the drafting, kissing and tumbling (DKT) phenomenon of two freely falling spheres within a long container by using an immersed-boundary method. The method is first validated with flows induced by a sphere settling under gravity in a small container for which experimental data are available. The hydrodynamic interactions of two spheres are then studied with different sizes and initial configurations. When a regular sphere is placed below the larger one, the duration of kissing decreases in pace with the increase in diameter ratio. On the other hand, the time duration of the kissing stage increases in tandem with the increase in diameter ratio as the large sphere is placed below the regular one, and there is no DKT interactions beyond threshold diameter ratio. Also, the gap between homogeneous spheres remains constant at the terminal velocity, whereas the gaps between the inhomogeneous spheres increase due to the differential terminal velocity.
Computational methods for stellerator configurations
International Nuclear Information System (INIS)
Betancourt, O.
1992-01-01
This project had two main objectives. The first one was to continue to develop computational methods for the study of three dimensional magnetic confinement configurations. The second one was to collaborate and interact with researchers in the field who can use these techniques to study and design fusion experiments. The first objective has been achieved with the development of the spectral code BETAS and the formulation of a new variational approach for the study of magnetic island formation in a self consistent fashion. The code can compute the correct island width corresponding to the saturated island, a result shown by comparing the computed island with the results of unstable tearing modes in Tokamaks and with experimental results in the IMS Stellarator. In addition to studying three dimensional nonlinear effects in Tokamaks configurations, these self consistent computed island equilibria will be used to study transport effects due to magnetic island formation and to nonlinearly bifurcated equilibria. The second objective was achieved through direct collaboration with Steve Hirshman at Oak Ridge, D. Anderson and R. Talmage at Wisconsin as well as through participation in the Sherwood and APS meetings
Industrial requirements for interactive product configurators
DEFF Research Database (Denmark)
Queva, Matthieu Stéphane Benoit; Probst, Christian W.; Vikkelsøe, Per
2009-01-01
The demand for highly customized products at low cost is driving the industry towards Mass Customization. Interactive product configurators play an essential role in this new trend, and must be able to support more and more complex features. The purpose of this paper is, firstly, to identify...... requirements for modern interactive configurators. Existing modeling and solving technologies for configuration are then reviewed and their limitations discussed. Finally, a proposition for a future product configuration system is described....
Interactive Cost Configuration Over Decision Diagrams
DEFF Research Database (Denmark)
Andersen, Henrik Reif; Hadzic, Tarik; Pisinger, David
2010-01-01
interaction online. In particular,binary decision diagrams (BDDs) have been successfully used as a compilation target for product and service configuration. In this paper we discuss how to extend BDD-based configuration to scenarios involving cost functions which express user preferences. We first show...... that an efficient, robust and easy to implement extension is possible if the cost function is additive, and feasible solutions are represented using multi-valued decision diagrams (MDDs). We also discuss the effect on MDD size if the cost function is non-additive or if it is encoded explicitly into MDD. We...... then discuss interactive configuration in the presence of multiple cost functions. We prove that even in its simplest form, multiple-cost configuration is NP-hard in the input MDD. However, for solving two-cost configuration we develop a pseudo-polynomial scheme and a fully polynomial approximation scheme...
Co-Configuration in Interaction Work
DEFF Research Database (Denmark)
Fischer, Louise Harder; Pries-Heje, Lene
2015-01-01
How to increase knowledge workers productivity is still a puzzle. While knowledge work has become increasingly virtual, collaborative and interactive, we still witness challenges in the area of productivity. We challenge the widespread perception of the causal relationship between high autonomy...... and high productivity in knowledge work and the fact that configuration and standardization for improving productivity is logical impossible. With a hermeneutical approach we describe and interpret “what is going on” in two different context of interaction knowledge work. Findings suggests that knowledge...... workers often feel caught in counter-productive practices with technology, due to the autonomous use of Interaction-IT and the challenge of configuring work. We witness different behaviors related to “the autonomy paradox” and we see something interesting happening, when introducing Interaction IT. While...
Pushing configuration-interaction to the limit
DEFF Research Database (Denmark)
Vogiatzis, Konstantinos D.; Ma, Dongxia; Olsen, Jeppe
2017-01-01
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large configuration interaction (CI) vectors and generate a sufficient...
International Nuclear Information System (INIS)
Fukuda, Ryoichi; Ehara, Masahiro
2015-01-01
The effects from solvent environment are specific to the electronic states; therefore, a computational scheme for solvent effects consistent with the electronic states is necessary to discuss electronic excitation of molecules in solution. The PCM (polarizable continuum model) SAC (symmetry-adapted cluster) and SAC-CI (configuration interaction) methods are developed for such purposes. The PCM SAC-CI adopts the state-specific (SS) solvation scheme where solvent effects are self-consistently considered for every ground and excited states. For efficient computations of many excited states, we develop a perturbative approximation for the PCM SAC-CI method, which is called corrected linear response (cLR) scheme. Our test calculations show that the cLR PCM SAC-CI is a very good approximation of the SS PCM SAC-CI method for polar and nonpolar solvents
Energy Technology Data Exchange (ETDEWEB)
Roemelt, Michael; Maganas, Dimitrios; Neese, Frank [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); DeBeer, Serena [Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Muelheim an der Ruhr (Germany); Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (United States)
2013-05-28
A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method, one first calculates the ground state and a number of excited states of the non-relativistic Hamiltonian. By construction, the total spin is a good quantum number in each of these states. For a ground state with total spin S excited states with spin S Prime = S, S - 1, and S + 1 are constructed. Using Wigner-Eckart algebra, all magnetic sublevels with M{sub S}= S, Horizontal-Ellipsis , -S for each multiplet of spin S are obtained. The spin-orbit operator is represented by a mean-field approximation to the full Breit-Pauli spin-orbit operator and is diagonalized over this N-particle basis. This is equivalent to a quasi-degenerate treatment of the spin-orbit interaction to all orders. Importantly, the excitation space spans all of the molecular multiplets that arise from the atomic Russell-Saunders terms. Hence, the method represents a rigorous first-principles approach to the complicated low-symmetry molecular multiplet problem met in L-edge X-ray absorption spectroscopy. In order to gain computational efficiency, as well as additional accuracy, the excitation space is restricted to single excitations and the configuration interaction matrix is slightly parameterized in order to account for dynamic correlation effects in an average way. To this end, it is advantageous to employ Kohn-Sham rather than Hartree-Fock orbitals thus defining the density functional theory/ROCIS method. However, the method can also be used in an entirely non-empirical fashion. Only three global empirical parameters are introduced and have been determined here for future application of the method to any system containing any transition metal. The three parameters were carefully calibrated using the L-edge X-ray absorption spectroscopy spectra of a test set of coordination complexes containing first row
Configuration interaction wave functions: A seniority number approach
International Nuclear Information System (INIS)
Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.
2014-01-01
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure
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.
Improving the Performance of Interactive Configuration with Regular String Constraints
DEFF Research Database (Denmark)
Hansen, Esben Rune; Tiedemann, Peter
2008-01-01
A generalization of the problem of interactive configuration has previously been presented in [1]. This generalization utilized decomposition to extend the standard finite domain interactive configuration framework to deal with unbounded string variables and provided features such as prefix auto...
International Nuclear Information System (INIS)
Curtiss, L.A.; Raghavachari, K.; Pople, J.A.
1995-01-01
The performance of Gaussian-2 theory is investigated when higher level theoretical methods are included for correlation effects, geometries, and zero-point energies. A higher level of correlation treatment is examined using Brueckner doubles [BD(T)] and coupled cluster [CCSD(T)] methods rather than quadratic configuration interaction [QCISD(T)]. The use of geometries optimized at the QCISD level rather than the second-order Moller--Plesset level (MP2) and the use of scaled MP2 zero-point energies rather than scaled Hartree--Fock (HF) zero-point energies have also been examined. The set of 125 energies used for validation of G2 theory [J. Chem. Phys. 94, 7221 (1991)] is used to test out these variations of G2 theory. Inclusion of higher levels of correlation treatment has little effect except in the cases of multiply-bonded systems. In these cases better agreement is obtained in some cases and poorer agreement in others so that there is no improvement in overall performance. The use of QCISD geometries yields significantly better agreement with experiment for several cases including the ionization potentials of CS and O 2 , electron affinity of CN, and dissociation energies of N 2 , O 2 , CN, and SO 2 . This leads to a slightly better agreement with experiment overall. The MP2 zero-point energies gives no overall improvement. These methods may be useful for specific systems
Configuration interaction in LTE spectra of heavy elements
International Nuclear Information System (INIS)
Bar-Shalom, A.; Oreg, J.; Goldstein, W.
1992-11-01
We present a method for including the effects of configuration interaction (CI) between relativistic subconfigurations of an electron configuration in the calculation of emission and absorption spectra of plasmas in local thermodynamic equilibrium (LTE). Analytical expressions for the correction to the intensities, owing to Cl, of an unresolved transition array (UTA) and of a supertransition array (STA) are obtained when the correction is small compared to the spin-orbit splitting, bypassing the need to diagonalize energy matrices. These expressions serve as working formulas in the STA model and, in addition, reveal a priori the conditions under which CI effects are significant. Examples of the effect are presented
Casanova, David
2012-08-28
The restricted active space spin-flip CI (RASCI-SF) performance is tested in the electronic structure computation of the ground and the lowest electronically excited states in the presence of near-degeneracies. The feasibility of the method is demonstrated by analyzing the avoided crossing between the ionic and neutral singlet states of LiF along the molecular dissociation. The two potential energy surfaces (PESs) are explored by means of the energies of computed adiabatic and approximated diabatic states, dipole moments, and natural orbital electronic occupancies of both states. The RASCI-SF methodology is also used to study the ground and first excited singlet surface crossing involved in the double bond isomerization of ethylene, as a model case. The two-dimensional PESs of the ground (S(0)) and excited (S(1)) states are calculated for the complete configuration space of torsion and pyramidalization molecular distortions. The parameters that define the state energetics in the vicinity of the S(0)/S(1) conical intersection region are compared to complete active space self-consistent field (CASSCF) results. These examples show that it is possible to describe strongly correlated electronic states using a single reference methodology without the need to expand the wavefunction to high levels of collective excitations. Finally, RASCI is also examined in the electronic structure characterization of the ground and 2(1)A(g)(-), 1(1)B(u)(+), 1(1)B(u)(-), and 1(3)B(u)(-) states of all-trans polyenes with two to seven double bonds and beyond. Transition energies are compared to configuration interaction singles, time-dependent density functional theory (TDDFT), CASSCF, and its second-order perturbation correction calculations, and to experimental data. The capability of RASCI-SF to describe the nature and properties of each electronic state is discussed in detail. This example is also used to expose the properties of different truncations of the RASCI wavefunction and to
Configuration interaction calculations of positron binding to Be(3P )
International Nuclear Information System (INIS)
Bromley, M.W.J.; Mitroy, J.
2006-01-01
The configuration interaction method is applied to investigate the possibility of positron binding to the metastable beryllium (1s 2 2s2p 3 P ) state. The largest calculation obtained an estimated energy that was unstable by 0.00014 Hartree with respect to the Ps + Be + (2s) lowest dissociation channel. It is likely that positron binding to parent states with non-zero angular momentum is inhibited by centrifugal barriers
DEFF Research Database (Denmark)
Palmer, Michael H.; Hoffmann, Søren Vrønning; Jones, Nykola C.
2011-01-01
The Rydberg states in the vacuum ultraviolet photoabsorption spectrum of 1,2,3-triazole have been measured and analyzed with the aid of comparison to the UV valence photoelectron ionizations and the results of ab initio configuration interaction (CI) calculations. Calculated electronic ionization...... and excitation energies for singlet, triplet valence, and Rydberg states were obtained using multireference multiroot CI procedures with an aug-cc-pVTZ [5s3p3d1f] basis set and a set of Rydberg [4s3p3d3f] functions. Adiabatic excitation energies obtained for several electronic states using coupled...... are the excitations consistent with an f-series....
Dependability Analysis Methods For Configurable Software
International Nuclear Information System (INIS)
Dahll, Gustav; Pulkkinen, Urho
1996-01-01
Configurable software systems are systems which are built up by standard software components in the same way as a hardware system is built up by standard hardware components. Such systems are often used in the control of NPPs, also in safety related applications. A reliability analysis of such systems is therefore necessary. This report discusses what configurable software is, and what is particular with respect to reliability assessment of such software. Two very commonly used techniques in traditional reliability analysis, viz. failure mode, effect and criticality analysis (FMECA) and fault tree analysis are investigated. A real example is used to illustrate the discussed methods. Various aspects relevant to the assessment of the software reliability in such systems are discussed. Finally some models for quantitative software reliability assessment applicable on configurable software systems are described. (author)
Nuclear deformation in the configuration-interaction shell model
Alhassid, Y.; Bertsch, G. F.; Gilbreth, C. N.; Mustonen, M. T.
2018-02-01
We review a method that we recently introduced to calculate the finite-temperature distribution of the axial quadrupole operator in the laboratory frame using the auxiliary-field Monte Carlo technique in the framework of the configuration-interaction shell model. We also discuss recent work to determine the probability distribution of the quadrupole shape tensor as a function of intrinsic deformation β,γ by expanding its logarithm in quadrupole invariants. We demonstrate our method for an isotope chain of samarium nuclei whose ground states describe a crossover from spherical to deformed shapes.
Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael
2015-06-28
The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future.
Accelerating Full Configuration Interaction Calculations for Nuclear Structure
International Nuclear Information System (INIS)
Yang, Chao; Sternberg, Philip; Maris, Pieter; Ng, Esmond; Sosonkina, Masha; Le, Hung Viet; Vary, James; Yang, Chao
2008-01-01
One of the emerging computational approaches in nuclear physics is the full configuration interaction (FCI) method for solving the many-body nuclear Hamiltonian in a sufficiently large single-particle basis space to obtain exact answers - either directly or by extrapolation. The lowest eigenvalues and corresponding eigenvectors for very large, sparse and unstructured nuclear Hamiltonian matrices are obtained and used to evaluate additional experimental quantities. These matrices pose a significant challenge to the design and implementation of efficient and scalable algorithms for obtaining solutions on massively parallel computer systems. In this paper, we describe the computational strategies employed in a state-of-the-art FCI code MFDn (Many Fermion Dynamics - nuclear) as well as techniques we recently developed to enhance the computational efficiency of MFDn. We will demonstrate the current capability of MFDn and report the latest performance improvement we have achieved. We will also outline our future research directions
Li Manni, Giovanni; Smart, Simon D; Alavi, Ali
2016-03-08
A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has been developed and implemented in the Molcas software package. A two-step procedure is used, in which the CAS configuration interaction secular equations are solved stochastically with the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) approach, while orbital rotations are performed using an approximated form of the Super-CI method. This new method does not suffer from the strong combinatorial limitations of standard MCSCF implementations using direct schemes and can handle active spaces well in excess of those accessible to traditional CASSCF approaches. The density matrix formulation of the Super-CI method makes this step independent of the size of the CI expansion, depending exclusively on one- and two-body density matrices with indices restricted to the relatively small number of active orbitals. No sigma vectors need to be stored in memory for the FCIQMC eigensolver--a substantial gain in comparison to implementations using the Davidson method, which require three or more vectors of the size of the CI expansion. Further, no orbital Hessian is computed, circumventing limitations on basis set expansions. Like the parent FCIQMC method, the present technique is scalable on massively parallel architectures. We present in this report the method and its application to the free-base porphyrin, Mg(II) porphyrin, and Fe(II) porphyrin. In the present study, active spaces up to 32 electrons and 29 orbitals in orbital expansions containing up to 916 contracted functions are treated with modest computational resources. Results are quite promising even without accounting for the correlation outside the active space. The systems here presented clearly demonstrate that large CASSCF calculations are possible via FCIQMC-CASSCF without limitations on basis set size.
International Nuclear Information System (INIS)
Shepherd, James J.; Henderson, Thomas M.; Scuseria, Gustavo E.
2016-01-01
Over the past few years, pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI), even though the latter method has exponential computational cost. Here, by modifying the full configuration interaction quantum Monte Carlo algorithm to sample only the seniority zero sector of Hilbert space, we show that the DOCI and pCCD energies are in agreement for a variety of 2D Hubbard models, including for systems well out of reach for conventional configuration interaction algorithms. Our calculations are aided by the sign problem being much reduced in the seniority zero space compared with the full space. We present evidence for this and then discuss the sign problem in terms of the wave function of the system which appears to have a simplified sign structure.
Convergence of configuration-interaction single-center calculations of positron-atom interactions
International Nuclear Information System (INIS)
Mitroy, J.; Bromley, M. W. J.
2006-01-01
The configuration interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of binding energy, phase shift, and annihilation rate with respect to the maximum angular momentum of the orbital basis for the e + Cu and PsH bound states, and the e + -H scattering system were completed. The annihilation rates converge very slowly with angular momentum, and moreover the convergence with radial basis dimension appears to be slower for high angular momentum. A number of methods of completing the partial wave sum are compared; an approach based on a ΔX J =a(J+(1/2)) -n +b(J+(1/2)) -(n+1) form [with n=4 for phase shift (or energy) and n=2 for the annihilation rate] seems to be preferred on considerations of utility and underlying physical justification
A hybrid configuration interaction treatment based on seniority number and excitation schemes
International Nuclear Information System (INIS)
Alcoba, Diego R.; Capuzzi, Pablo; Torre, Alicia; Lain, Luis; Oña, Ofelia B.; Van Raemdonck, Mario; Bultinck, Patrick; Van Neck, Dimitri
2014-01-01
We present a configuration interaction method in which the Hamiltonian of an N-electron system is projected on Slater determinants selected according to the seniority-number criterion along with the traditional excitation-based procedure. This proposed method is especially useful to describe systems which exhibit dynamic (weak) correlation at determined geometric arrangements (where the excitation-based procedure is more suitable) but show static (strong) correlation at other arrangements (where the seniority-number technique is preferred). The hybrid method amends the shortcomings of both individual determinant selection procedures, yielding correct shapes of potential energy curves with results closer to those provided by the full configuration interaction method
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.
Relativistic configuration interaction treatment of generalized oscillator strength for krypton
International Nuclear Information System (INIS)
Wang Huangchun; Qu Yizhi; Liu Chunhua
2007-01-01
A fully relativistic configuration interaction method is developed to investigate the transition energies and general oscillator strengths of the lower lying states of krypton, for both optically allowed and optically forbidden transitions. The calculated results are in agreement with the recent experimental measurements. The calculated transition energies for the 5s and 5s' transitions are 9.970 and 10.717 eV, which agree with the experimental data of 10.033 and 10.643 eV. The calculated oscillator strengths are 0.211 and 0.170, comparable with the experimental results 0.214(±0.012) and 0.194 (±0.012), respectively. The momentum transfer positions (K 2 in a.u.) of the minimum and maximum GOSs in the 4s 2 4p 6 →4s 2 4p 5 (5s + 5s') transitions are 1.105 and 2.225, comparable with the measurements results 1.24 and 2.97. (authors)
A sparse matrix based full-configuration interaction algorithm
International Nuclear Information System (INIS)
Rolik, Zoltan; Szabados, Agnes; Surjan, Peter R.
2008-01-01
We present an algorithm related to the full-configuration interaction (FCI) method that makes complete use of the sparse nature of the coefficient vector representing the many-electron wave function in a determinantal basis. Main achievements of the presented sparse FCI (SFCI) algorithm are (i) development of an iteration procedure that avoids the storage of FCI size vectors; (ii) development of an efficient algorithm to evaluate the effect of the Hamiltonian when both the initial and the product vectors are sparse. As a result of point (i) large disk operations can be skipped which otherwise may be a bottleneck of the procedure. At point (ii) we progress by adopting the implementation of the linear transformation by Olsen et al. [J. Chem Phys. 89, 2185 (1988)] for the sparse case, getting the algorithm applicable to larger systems and faster at the same time. The error of a SFCI calculation depends only on the dropout thresholds for the sparse vectors, and can be tuned by controlling the amount of system memory passed to the procedure. The algorithm permits to perform FCI calculations on single node workstations for systems previously accessible only by supercomputers
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].
Developments of methods for computerized configuration control
International Nuclear Information System (INIS)
Kafka, P.
1997-01-01
It is known that Probabilistic Safety Assessment (PSA) is nowadays the appropriate technology and tool that can be used to optimize, during the design phase, a considered installation taking into account reliability and safety aspects, and also to evaluate and quantify the base-line risk level for the optimized installation. This base-line risk level is normally expressed by an average frequency per plant-year assigned to a scenario of interest (e.g. core damage, in case of a NPP). A considerable number of changes in components and system design can occur during the construction phase and another during the subsequent operation phase due to a continuous change in the plant configurations and their operating procedures, when compared to the configuration considered for the base-line risk quantification. These changes can be originated by planned activities like tests, maintenance and repair or by unplanned actions, mainly random events (failures) on components and systems. This results in a fluctuation of the risk level over operating time and is denominated as the ''risk profile'' (RP) of the installation. Living PSA and risk monitoring programs can assess the RP. An adequate management tool, calculating the ''risk profile'', can be used to control and optimize the operation of the installation with respect to a minimal risk level over the operating time. As a result we obtained a so called fault tolerant operation. 30 refs, 1 tab, figs
Configuration mixing in the sdg interacting boson model
International Nuclear Information System (INIS)
Bouldjedri, A; Van Isacker, P; Zerguine, S
2005-01-01
A wavefunction analysis of the strong-coupling limits of the sdg interacting boson model is presented. The analysis is carried out for two-boson states and allows us to characterize the boson configuration mixing in the different limits. Based on these results and those of a shell-model analysis of the sdg IBM, qualitative conclusions are drawn about the range of applicability of each limit
Configuration mixing in the sdg interacting boson model
Energy Technology Data Exchange (ETDEWEB)
Bouldjedri, A [Department of Physics, Faculty of Science, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria); Van Isacker, P [GANIL, BP 55027, F-14076 Caen cedex 5 (France); Zerguine, S [Department of Physics, Faculty of Science, University of Batna, Avenue Boukhelouf M El Hadi, 05000 Batna (Algeria)
2005-11-01
A wavefunction analysis of the strong-coupling limits of the sdg interacting boson model is presented. The analysis is carried out for two-boson states and allows us to characterize the boson configuration mixing in the different limits. Based on these results and those of a shell-model analysis of the sdg IBM, qualitative conclusions are drawn about the range of applicability of each limit.
Effects of configuration interaction on photoabsorption spectra in the continuum
International Nuclear Information System (INIS)
Komninos, Yannis; Nicolaides, Cleanthes A.
2004-01-01
It is pointed out that the proper interpretation of a recently published experimental spectrum from the multilaser photoionization of Sr [Eichmann et al., Phys. Rev. Lett. 90, 233004 (2003)] must account for a radiative transition between two autoionizing states. The application of orthonormality selection rules and of configuration-interaction theory involving the continuous spectrum and the quasicontinuum of the upper part of Rydberg series explains quantitatively the appearance, the shape, and the variation of heights of the observed peaks of resonances
Electric dipole moment of diatomic molecules by configuration interaction. IV.
Green, S.
1972-01-01
The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.
Robust and Efficient Spin Purification for Determinantal Configuration Interaction.
Fales, B Scott; Hohenstein, Edward G; Levine, Benjamin G
2017-09-12
The limited precision of floating point arithmetic can lead to the qualitative and even catastrophic failure of quantum chemical algorithms, especially when high accuracy solutions are sought. For example, numerical errors accumulated while solving for determinantal configuration interaction wave functions via Davidson diagonalization may lead to spin contamination in the trial subspace. This spin contamination may cause the procedure to converge to roots with undesired ⟨Ŝ 2 ⟩, wasting computer time in the best case and leading to incorrect conclusions in the worst. In hopes of finding a suitable remedy, we investigate five purification schemes for ensuring that the eigenvectors have the desired ⟨Ŝ 2 ⟩. These schemes are based on projection, penalty, and iterative approaches. All of these schemes rely on a direct, graphics processing unit-accelerated algorithm for calculating the S 2 c matrix-vector product. We assess the computational cost and convergence behavior of these methods by application to several benchmark systems and find that the first-order spin penalty method is the optimal choice, though first-order and Löwdin projection approaches also provide fast convergence to the desired spin state. Finally, to demonstrate the utility of these approaches, we computed the lowest several excited states of an open-shell silver cluster (Ag 19 ) using the state-averaged complete active space self-consistent field method, where spin purification was required to ensure spin stability of the CI vector coefficients. Several low-lying states with significant multiply excited character are predicted, suggesting the value of a multireference approach for modeling plasmonic nanomaterials.
A PBOM configuration and management method based on templates
Guo, Kai; Qiao, Lihong; Qie, Yifan
2018-03-01
The design of Process Bill of Materials (PBOM) holds a hinge position in the process of product development. The requirements of PBOM configuration design and management for complex products are analysed in this paper, which include the reuse technique of configuration procedure and urgent management need of huge quantity of product family PBOM data. Based on the analysis, the function framework of PBOM configuration and management has been established. Configuration templates and modules are defined in the framework to support the customization and the reuse of configuration process. The configuration process of a detection sensor PBOM is shown as an illustration case in the end. The rapid and agile PBOM configuration and management can be achieved utilizing template-based method, which has a vital significance to improve the development efficiency for complex products.
Determination of orbitals for use in configuration interaction calculations
International Nuclear Information System (INIS)
Dunning, T.H. Jr.; Davidson, E.R.; Ruedenberg, K.; Hinze, J.
1978-01-01
For a full configuration interaction (CI) calculation the choice of orbitals is completely irrelevant, i.e., the calculated wavefunction is unaffected by an arbitrary unitary transformation of the orbitals; it depends only on the space spanned by the original basis set. For most chemical systems it is not possible to realistically carry out a full CI calculation, so that specification of the orbital set is important. Even for less-than-full CI calculations, it can be shown, however, that for certain types of calculations the wavefunction is unaffected by restricted transformations among the orbital set. For example, for CI calculations based on a single configuration plus a complete set of excitations of a given type (single, double, etc.), the calculated wavefunction is independent of transformations among the set of occupied orbitals and among the set of virtual orbitals. The wavefunction does, however, depend on transformations which mix the occupied and virtual orbitals
Control configuration selection for bilinear systems via generalised Hankel interaction index array
DEFF Research Database (Denmark)
Shaker, Hamid Reza; Tahavori, Maryamsadat
2015-01-01
configuration selection. It is well known that a suitable control configuration selection is an important prerequisite for a successful industrial control. In this paper the problem of control configuration selection for multiple-input and multiple-output (MIMO) bilinear processes is addressed. First...... way, an iterative method for solving the generalised Sylvester equation is proposed. The generalised cross-gramian is used to form the generalised Hankel interaction index array. The generalised Hankel interaction index array is used for control configuration selection of MIMO bilinear processes. Most......Decentralised and partially decentralised control strategies are very popular in practice. To come up with a suitable decentralised or partially decentralised control structure, it is important to select the appropriate input and output pairs for control design. This procedure is called control...
Pairing interaction method in crystal field theory
International Nuclear Information System (INIS)
Dushin, R.B.
1989-01-01
Expressions, permitting to describe matrix elements of secular equation for metal-ligand pairs via parameters of the method of pairing interactions, genealogical coefficients and Clebsch-Gordan coefficients, are given. The expressions are applicable to any level or term of f n and d n configurations matrix elements for the terms of the maximum multiplicity of f n and d n configurations and also for the main levels of f n configurations are tabulated
Configuration interaction calculations for the region of 76Ge
Brown, Alex
2017-09-01
I will present a short history of the configuration interaction Hamiltonians that have been developed for the (0f5 / 2 , 1p3 / 2 , 1p1 / 2 , 0g9 / 2) (jj 44) model space. This model space is appropriate for the region of nuclei bounded by the nickel isotopes for Z = 28 and the isotones with N = 50 . I will discuss results for the double-beta decay of 76Ge that lies in the jj 44 region. I will show results for the structure of nuclei around 76Ge for some selected data from gamma decay, Gamow-Teller beta decay, charge-exchange reactions, one-nucleon transfer reactions, and two-nucleon transfer reactions. This work was supported by NSF Grant PHY-1404442.
Watermelon configurations with wall interaction: exact and asymptotic results
Energy Technology Data Exchange (ETDEWEB)
Krattenthaler, C [Institut Camille Jordan, Universite Claude Bernard Lyon-I, 21, avenue Claude Bernard, F-69622 Villeurbanne Cedex (France)
2006-06-15
We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature.
Watermelon configurations with wall interaction: exact and asymptotic results
International Nuclear Information System (INIS)
Krattenthaler, C
2006-01-01
We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature
Watermelon configurations with wall interaction: exact and asymptotic results
Krattenthaler, C.
2006-06-01
We perform an exact and asymptotic analysis of the model of n vicious walkers interacting with a wall via contact potentials, a model introduced by Brak, Essam and Owczarek. More specifically, we study the partition function of watermelon configurations which start on the wall, but may end at arbitrary height, and their mean number of contacts with the wall. We improve and extend the earlier (partially nonrigorous) results by Brak, Essam and Owczarek, providing new exact results, and more precise and more general asymptotic results, in particular full asymptotic expansions for the partition function and the mean number of contacts. Furthermore, we relate this circle of problems to earlier results in the combinatorial and statistical literature.
Particle-two particle interaction in configuration space
International Nuclear Information System (INIS)
Kuzmichev, V.E.
1982-07-01
The problem if three indentical particles with zero-range two-particle interaction is considered. An explicit expression for the effective potential between one particle and the remaining two-particle system is obtained in the coordinate representation. It is shown that for arbitrary energies, at small and, for zero energy, at large distances rho between the one particle and centre of mass of the other two particles the diagonal matrix element of the effective potential is attractive and proportional to 1/rho 2 . This property of the effective potenial explains both the Thomas singularity and the Efimov effect. In the case of zero total energy of the system the general form of the solution of the three-particle integral equation is found in configuration space. (orig.)
Configuration interaction in charge exchange spectra of tin and xenon
D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.
2011-06-01
Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.
An Evaluation Method of Equipment Reliability Configuration Management
Wang, Wei; Feng, Weijia; Zhang, Wei; Li, Yuan
2018-01-01
At present, many equipment development companies have been aware of the great significance of reliability of the equipment development. But, due to the lack of effective management evaluation method, it is very difficult for the equipment development company to manage its own reliability work. Evaluation method of equipment reliability configuration management is to determine the reliability management capabilities of equipment development company. Reliability is not only designed, but also managed to achieve. This paper evaluates the reliability management capabilities by reliability configuration capability maturity model(RCM-CMM) evaluation method.
International Nuclear Information System (INIS)
Cheng, K.T.; Chen, M.H.; Johnson, W.R.
1994-04-01
A new relativistic configuration-interaction (CI) method using B-spline basis functions has been developed to study the correlation energies of two-electron heliumlike ions. Based on the relativistic no-pair Hamiltonian, the CI equation leads to a symmetric eigenvalue problem involving large, dense matrices. Davidson's method is used to obtain the lowest few eigenenergies and eigenfunctions. Results on transition energies and finite structure splittings for heliumlike ions are in very good agreement with experiment throughout the periodic table
Leadership Class Configuration Interaction Code - Status and Opportunities
Vary, James
2011-10-01
With support from SciDAC-UNEDF (www.unedf.org) nuclear theorists have developed and are continuously improving a Leadership Class Configuration Interaction Code (LCCI) for forefront nuclear structure calculations. The aim of this project is to make state-of-the-art nuclear structure tools available to the entire community of researchers including graduate students. The project includes codes such as NuShellX, MFDn and BIGSTICK that run a range of computers from laptops to leadership class supercomputers. Codes, scripts, test cases and documentation have been assembled, are under continuous development and are scheduled for release to the entire research community in November 2011. A covering script that accesses the appropriate code and supporting files is under development. In addition, a Data Base Management System (DBMS) that records key information from large production runs and archived results of those runs has been developed (http://nuclear.physics.iastate.edu/info/) and will be released. Following an outline of the project, the code structure, capabilities, the DBMS and current efforts, I will suggest a path forward that would benefit greatly from a significant partnership between researchers who use the codes, code developers and the National Nuclear Data efforts. This research is supported in part by DOE under grant DE-FG02-87ER40371 and grant DE-FC02-09ER41582 (SciDAC-UNEDF).
Thin film solar cell configuration and fabrication method
Menezes, Shalini
2009-07-14
A new photovoltaic device configuration based on an n-copper indium selenide absorber and a p-type window is disclosed. A fabrication method to produce this device on flexible or rigid substrates is described that reduces the number of cell components, avoids hazardous materials, simplifies the process steps and hence the costs for high volume solar cell manufacturing.
Nuclear structure calculations in $^{20}$Ne with No-Core Configuration-Interaction model
Konieczka, Maciej; Satuła, Wojciech
2016-01-01
Negative parity states in $^{20}$Ne and Gamow-Teller strength distribution for the ground-state beta-decay of $^{20}$Na are calculated for the very first time using recently developed No-Core Configuration-Interaction model. The approach is based on multi-reference density functional theory involving isospin and angular-momentum projections. Advantages and shortcomings of the method are briefly discussed.
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.
Photoabsorption in sodium clusters: first principles configuration interaction calculations
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
A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations
International Nuclear Information System (INIS)
Aktulga, Hasan Metin; Afibuzzaman, Md.; Williams, Samuel; Buluc, Aydin; Shao, Meiyue
2017-01-01
As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using the compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.
International Nuclear Information System (INIS)
Gonis, A.; Zhang, X.h.; Freeman, A.J.; Turchi, P.; Stocks, G.M.; Nicholson, D.M.
1987-01-01
The determination of configurational energies in terms of effective cluster interactions in substitutionally disordered alloys from a knowledge of the alloy electronic structure is examined within the methods of concentration waves (CW) and the generalized perturbation method (GPM), and for the first time within the embedded-cluster method (ECM). It is shown that the ECM provides the exact summation to all orders of the effective cluster interaction expansions obtained in the partially renormalized GPM. The connection between the various methods (CW, GPM, and ECM) is discussed and illustrated by means of numerical calculations for model one-dimensional tight-binding (TB) systems and for TB Hamiltonians chosen to describe Pd-V alloys. These calculations, and the formal considerations presented in the body of the paper, show the complete equivalence of converged GPM summations within specific clusters and the ECM. In addition, it is shown that an exact expansion of the configurational energy can be obtained in terms of fully renormalized effective cluster interactions. In principle, these effective cluster interactions can be used in conjunction with statistical models to determine stable ordered structures at low temperatures and alloy phase diagrams
Exploration of Stellarator Configuration Space with Global Search Methods
International Nuclear Information System (INIS)
Mynick, H.E.; Pomphrey, N.; Ethier, S.
2001-01-01
An exploration of stellarator configuration space z for quasi-axisymmetric stellarator (QAS) designs is discussed, using methods which provide a more global view of that space. To this end, we have implemented a ''differential evolution'' (DE) search algorithm in an existing stellarator optimizer, which is much less prone to become trapped in local, suboptimal minima of the cost function chi than the local search methods used previously. This search algorithm is complemented by mapping studies of chi over z aimed at gaining insight into the results of the automated searches. We find that a wide range of the attractive QAS configurations previously found fall into a small number of classes, with each class corresponding to a basin of chi(z). We develop maps on which these earlier stellarators can be placed, the relations among them seen, and understanding gained into the physics differences between them. It is also found that, while still large, the region of z space containing practically realizable QAS configurations is much smaller than earlier supposed
Dynamic airspace configuration method based on a weighted graph model
Directory of Open Access Journals (Sweden)
Chen Yangzhou
2014-08-01
Full Text Available This paper proposes a new method for dynamic airspace configuration based on a weighted graph model. The method begins with the construction of an undirected graph for the given airspace, where the vertices represent those key points such as airports, waypoints, and the edges represent those air routes. Those vertices are used as the sites of Voronoi diagram, which divides the airspace into units called as cells. Then, aircraft counts of both each cell and of each air-route are computed. Thus, by assigning both the vertices and the edges with those aircraft counts, a weighted graph model comes into being. Accordingly the airspace configuration problem is described as a weighted graph partitioning problem. Then, the problem is solved by a graph partitioning algorithm, which is a mixture of general weighted graph cuts algorithm, an optimal dynamic load balancing algorithm and a heuristic algorithm. After the cuts algorithm partitions the model into sub-graphs, the load balancing algorithm together with the heuristic algorithm transfers aircraft counts to balance workload among sub-graphs. Lastly, airspace configuration is completed by determining the sector boundaries. The simulation result shows that the designed sectors satisfy not only workload balancing condition, but also the constraints such as convexity, connectivity, as well as minimum distance constraint.
Isotope shift and configuration interaction in U I
International Nuclear Information System (INIS)
King, W.H.
1979-01-01
Recent calculations by Rajnak and Fred (J. Opt. Soc. Am.; 67:1314 (1977)) show that the transitions studied by Gagne et al (J. Opt. Soc. Am.; 66:1415 (1976)) have upper levels of mixed configurations. The amount of mixing and the probability of mass shifts due to 5f electrons is discussed. (author)
Formal Verification Method for Configuration of Integrated Modular Avionics System Using MARTE
Directory of Open Access Journals (Sweden)
Lisong Wang
2018-01-01
Full Text Available The configuration information of Integrated Modular Avionics (IMA system includes almost all details of whole system architecture, which is used to configure the hardware interfaces, operating system, and interactions among applications to make an IMA system work correctly and reliably. It is very important to ensure the correctness and integrity of the configuration in the IMA system design phase. In this paper, we focus on modelling and verification of configuration information of IMA/ARINC653 system based on MARTE (Modelling and Analysis for Real-time and Embedded Systems. Firstly, we define semantic mapping from key concepts of configuration (such as modules, partitions, memory, process, and communications to components of MARTE element and propose a method for model transformation between XML-formatted configuration information and MARTE models. Then we present a formal verification framework for ARINC653 system configuration based on theorem proof techniques, including construction of corresponding REAL theorems according to the semantics of those key components of configuration information and formal verification of theorems for the properties of IMA, such as time constraints, spatial isolation, and health monitoring. After that, a special issue of schedulability analysis of ARINC653 system is studied. We design a hierarchical scheduling strategy with consideration of characters of the ARINC653 system, and a scheduling analyzer MAST-2 is used to implement hierarchical schedule analysis. Lastly, we design a prototype tool, called Configuration Checker for ARINC653 (CC653, and two case studies show that the methods proposed in this paper are feasible and efficient.
Fales, B Scott; Levine, Benjamin G
2015-10-13
Methods based on a full configuration interaction (FCI) expansion in an active space of orbitals are widely used for modeling chemical phenomena such as bond breaking, multiply excited states, and conical intersections in small-to-medium-sized molecules, but these phenomena occur in systems of all sizes. To scale such calculations up to the nanoscale, we have developed an implementation of FCI in which electron repulsion integral transformation and several of the more expensive steps in σ vector formation are performed on graphical processing unit (GPU) hardware. When applied to a 1.7 × 1.4 × 1.4 nm silicon nanoparticle (Si72H64) described with the polarized, all-electron 6-31G** basis set, our implementation can solve for the ground state of the 16-active-electron/16-active-orbital CASCI Hamiltonian (more than 100,000,000 configurations) in 39 min on a single NVidia K40 GPU.
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo.
Vigor, W A; Spencer, J S; Bearpark, M J; Thom, A J W
2016-03-07
Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree-Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.
Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Vigor, W. A.; Bearpark, M. J. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Spencer, J. S. [Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); Thom, A. J. W. [Department of Chemistry, Imperial College London, Exhibition Road, London SW7 2AZ (United Kingdom); University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW (United Kingdom)
2016-03-07
Within full configuration interaction quantum Monte Carlo, we investigate how the statistical error behaves as a function of the parameters which control the stochastic sampling. We define the inefficiency as a measure of the statistical error per particle sampling the space and per time step and show there is a sizeable parameter regime where this is minimised. We find that this inefficiency increases sublinearly with Hilbert space size and can be reduced by localising the canonical Hartree–Fock molecular orbitals, suggesting that the choice of basis impacts the method beyond that of the sign problem.
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.
Shao, Meiyue; Aktulga, H. Metin; Yang, Chao; Ng, Esmond G.; Maris, Pieter; Vary, James P.
2018-01-01
We describe a number of recently developed techniques for improving the performance of large-scale nuclear configuration interaction calculations on high performance parallel computers. We show the benefit of using a preconditioned block iterative method to replace the Lanczos algorithm that has traditionally been used to perform this type of computation. The rapid convergence of the block iterative method is achieved by a proper choice of starting guesses of the eigenvectors and the construction of an effective preconditioner. These acceleration techniques take advantage of special structure of the nuclear configuration interaction problem which we discuss in detail. The use of a block method also allows us to improve the concurrency of the computation, and take advantage of the memory hierarchy of modern microprocessors to increase the arithmetic intensity of the computation relative to data movement. We also discuss the implementation details that are critical to achieving high performance on massively parallel multi-core supercomputers, and demonstrate that the new block iterative solver is two to three times faster than the Lanczos based algorithm for problems of moderate sizes on a Cray XC30 system.
New developments in multireference and complete configuration interaction calculations
International Nuclear Information System (INIS)
Knowles, P.J.; Werner, H.J.
1987-01-01
Some recently developed techniques for the calculation of Hamiltonian matrix elements in molecular electronic structure calculations are described. These techniques allow the very rapid calculation, in any desired order, of one particle coupling coefficients between spin symmetry adapted basis functions of arbitrary structure. The matrix elements that are required, for either internally contracted multireference CI calculations, or full CI calculations, are then obtainable from suitable summations over resolutions of the identity, which has been shown previously to be rather efficient; this is especially true on vector computers, since all arithmetic can be formulated as matrix multiplications. These ideas have culminated in the preparation of a new multireference CI program which is capable of handling very large numbers of reference configurations. Application of the new techniques to full CI calculations are also presented
Vosmeer, C Ruben; Kooi, Derk P; Capoferri, Luigi; Terpstra, Margreet M; Vermeulen, Nico P E; Geerke, Daan P
2016-01-01
Recently an iterative method was proposed to enhance the accuracy and efficiency of ligand-protein binding affinity prediction through linear interaction energy (LIE) theory. For ligand binding to flexible Cytochrome P450s (CYPs), this method was shown to decrease the root-mean-square error and standard deviation of error prediction by combining interaction energies of simulations starting from different conformations. Thereby, different parts of protein-ligand conformational space are sampled in parallel simulations. The iterative LIE framework relies on the assumption that separate simulations explore different local parts of phase space, and do not show transitions to other parts of configurational space that are already covered in parallel simulations. In this work, a method is proposed to (automatically) detect such transitions during the simulations that are performed to construct LIE models and to predict binding affinities. Using noise-canceling techniques and splines to fit time series of the raw data for the interaction energies, transitions during simulation between different parts of phase space are identified. Boolean selection criteria are then applied to determine which parts of the interaction energy trajectories are to be used as input for the LIE calculations. Here we show that this filtering approach benefits the predictive quality of our previous CYP 2D6-aryloxypropanolamine LIE model. In addition, an analysis is performed of the gain in computational efficiency that can be obtained from monitoring simulations using the proposed filtering method and by prematurely terminating simulations accordingly.
Configurable Input Devices for 3D Interaction using Optical Tracking
A.J. van Rhijn (Arjen)
2007-01-01
textabstractThree-dimensional interaction with virtual objects is one of the aspects that needs to be addressed in order to increase the usability and usefulness of virtual reality. Human beings have difficulties understanding 3D spatial relationships and manipulating 3D user interfaces, which
Configurable input devices for 3D interaction using optical tracking
Rhijn, van A.J.
2007-01-01
Three-dimensional interaction with virtual objects is one of the aspects that needs to be addressed in order to increase the usability and usefulness of virtual reality. Human beings have difficulties understanding 3D spatial relationships and manipulating 3D user interfaces, which require the
Ionization detector, electrode configuration and single polarity charge detection method
He, Z.
1998-07-07
An ionization detector, an electrode configuration and a single polarity charge detection method each utilize a boundary electrode which symmetrically surrounds first and second central interlaced and symmetrical electrodes. All of the electrodes are held at a voltage potential of a first polarity type. The first central electrode is held at a higher potential than the second central or boundary electrodes. By forming the first and second central electrodes in a substantially interlaced and symmetrical pattern and forming the boundary electrode symmetrically about the first and second central electrodes, signals generated by charge carriers are substantially of equal strength with respect to both of the central electrodes. The only significant difference in measured signal strength occurs when the charge carriers move to within close proximity of the first central electrode and are received at the first central electrode. The measured signals are then subtracted and compared to quantitatively measure the magnitude of the charge. 10 figs.
Configuration space methods in the three-nucleon problem
International Nuclear Information System (INIS)
Friar, J.L.
1985-01-01
The assumptions underlying the formulation and solution of the Schroedinger equation for three nucleons in configuration space are reviewed. Those qualitative aspects of the two-nucleon problem which play an important role in the trinucleon are discussed. The geometrical aspects of the problem are developed, and the importance of the angular momentum barrier is demonstrated. The Faddeev-Noyes formulation of the Schroedinger equation is motivated, and the boundary conditions for various three-body problems is reviewed. The method of splines is shown to provide a particularly useful numerical modelling technique for solving the Faddeev-Noyes equation. The properties of explicit trinucleon solutions for various two-body force models are discussed, and the evidence for three-body forces is reviewed. The status of calculations of trinucleon observables is discussed, and conclusions are presented. 40 refs., 14 figs
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.
Energy Technology Data Exchange (ETDEWEB)
Seibt, Joachim; Sláma, Vladislav; Mančal, Tomáš, E-mail: mancal@karlov.mff.cuni.cz
2016-12-20
Highlights: • Standard Frenkel exciton model is extended to include inter-band coupling. • It is formally linked with configuration interaction method of quantum chemistry. • Spectral shifts due to inter-band coupling are found in molecular aggregates. • Effects of peak amplitude redistribution in two-dimensional spectra are found. - Abstract: Standard application of the Frenkel exciton model neglects resonance coupling between collective molecular aggregate states with different number of excitations. These inter-band coupling terms are, however, of the same magnitude as the intra-band coupling between singly excited states. We systematically derive the Frenkel exciton model from quantum chemical considerations, and identify it as a variant of the configuration interaction method. We discuss all non-negligible couplings between collective aggregate states, and provide compact formulae for their calculation. We calculate absorption spectra of molecular aggregate of carotenoids and identify significant band shifts as a result of inter-band coupling. The presence of inter-band coupling terms requires renormalization of the system–bath coupling with respect to standard formulation, but renormalization effects are found to be weak. We present detailed discussion of molecular dimer and calculate its time-resolved two-dimensional Fourier transformed spectra to find weak but noticeable effects of peak amplitude redistribution due to inter-band coupling.
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.
Energy Technology Data Exchange (ETDEWEB)
Klinkusch, Stefan; Tremblay, Jean Christophe [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)
2016-05-14
In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.
An Interaction Measure for Control Configuration Selection for Multivariable Bilinear Systems
DEFF Research Database (Denmark)
Shaker, Hamid Reza; Stoustrup, Jakob
2013-01-01
are needed to be controlled, are nonlinear and linear models are insufficient to describe the behavior of the processes. The focus of this paper is on the problem of control configuration selection for a class of nonlinear systems which is known as bilinear systems. A gramian-based interaction measure...... for control configuration selection of MIMO bilinear processes is described. In general, most of the results on the control configuration selection, which have been proposed so far, can only support linear systems. The proposed gramian-based interaction measure not only supports bilinear processes but also...
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.
International Nuclear Information System (INIS)
Thomas, Robert E.; Overy, Catherine; Opalka, Daniel; Alavi, Ali; Knowles, Peter J.; Booth, George H.
2015-01-01
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation
An excited-state approach within full configuration interaction quantum Monte Carlo
International Nuclear Information System (INIS)
Blunt, N. S.; Smart, Simon D.; Booth, George H.; Alavi, Ali
2015-01-01
We present a new approach to calculate excited states with the full configuration interaction quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure, instantaneously applied to the stochastically evolving distributions of walkers, to orthogonalize higher energy states against lower energy ones. It can thus be used to study several of the lowest-energy states of a system within the same symmetry. This additional step is particularly simple and computationally inexpensive, requiring only a small change to the underlying FCIQMC algorithm. No trial wave functions or partitioning of the space is needed. The approach should allow excited states to be studied for systems similar to those accessible to the ground-state method due to a comparable computational cost. As a first application, we consider the carbon dimer in basis sets up to quadruple-zeta quality and compare to existing results where available
Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion.
Sims, James S
2017-12-28
In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1 S ground states of the beryllium isoelectronic sequence. The Li - ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li - ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li - which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r 12 r 34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.
An Activity-Centric Approach to Configuration Work in Distributed Interaction
DEFF Research Database (Denmark)
Houben, Steven
The widespread introduction of new types of computing devices, such as smartphones, tablet computers, large interactive displays or even wearable devices, has led to setups in which users are interacting with a rich ecology of devices. These new device ecologies have the potential to introduce...... and captures the problems and challenges of distributed interaction. Using both empirical data and related work, I argue that configuration work is composed of: curation work, task resumption lag, mobility work, physical handling and articulation work. Using configuration work as a problem description, I...
DEFF Research Database (Denmark)
Rasmussen, Lauge Baungaard
2011-01-01
Two paradigms of organization and leadership is outlined and compared. A theoretical model of interactive leadership is developed, combining learning, knowledge flow, leadership and organizational principles....
International Nuclear Information System (INIS)
Barbatti, M.; Paier, J.; Lischka, H.
2004-01-01
Multireference configuration interaction with singles and doubles (MR-CISD) calculations have been performed for the optimization of conical intersections and stationary points on the ethylene excited-state energy surfaces using recently developed methods for the computation of analytic gradients and nonadiabatic coupling terms. Basis set dependence and the effect of various choices of reference spaces for the MR-CISD calculations have been investigated. The crossing seam between the S 0 and S 1 states has been explored in detail. This seam connects all conical intersections presently known for ethylene. Major emphasis has been laid on the hydrogen-migration path. Starting in the V state of twisted-orthogonal ethylene, a barrierless path to ethylidene was found. The feasibility of ethylidene formation will be important for the explanation of the relative yield of cis and trans H 2 elimination
International Nuclear Information System (INIS)
Thompson, K.; Martinez, T.J.
1999-01-01
We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics
Scribano, Yohann; Lauvergnat, David M; Benoit, David M
2010-09-07
In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.
Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei
International Nuclear Information System (INIS)
Horoi, M.; Gour, J. R.; Wloch, M.; Lodriguito, M. D.; Brown, B. A.; Piecuch, P.
2007-01-01
We compare coupled-cluster (CC) and configuration-interaction (CI) results for 56 Ni obtained in the pf-shell basis, focusing on practical CC approximations that can be applied to systems with dozens or hundreds of correlated fermions. The weight of the reference state and the strength of correlation effects are controlled by the gap between the f 7/2 orbit and the f 5/2 , p 3/2 , p 1/2 orbits. Independent of the gap, the CC method with 1p-1h and 2p-2h clusters and a noniterative treatment of 3p-3h clusters is as accurate as the more demanding CI approach truncated at the 4p-4h level
Large-dimension configuration-interaction calculations of positron binding to the group-II atoms
International Nuclear Information System (INIS)
Bromley, M. W. J.; Mitroy, J.
2006-01-01
The configuration-interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e + Be, e + Mg, e + Ca, and e + Sr. These calculations were carried out in orbital spaces containing about 200 electron and 200 positron orbitals up to l=12. Despite the very large dimensions, the binding energy and annihilation rate converge slowly with l, and the final values do contain an appreciable correction obtained by extrapolating the calculation to the l→∞ limit. The binding energies were 0.00317 hartree for e + Be, 0.0170 hartree for e + Mg, 0.0189 hartree for e + Ca, and 0.0131 hartree for e + Sr
A Precise Method for Cloth Configuration Parsing Applied to Single-Arm Flattening
Directory of Open Access Journals (Sweden)
Li Sun
2016-04-01
Full Text Available In this paper, we investigate the contribution that visual perception affords to a robotic manipulation task in which a crumpled garment is flattened by eliminating visually detected wrinkles. In order to explore and validate visually guided clothing manipulation in a repeatable and controlled environment, we have developed a hand-eye interactive virtual robot manipulation system that incorporates a clothing simulator to close the effector-garment-visual sensing interaction loop. We present the technical details and compare the performance of two different methods for detecting, representing and interpreting wrinkles within clothing surfaces captured in high-resolution depth maps. The first method we present relies upon a clustering-based method for localizing and parametrizing wrinkles, while the second method adopts a more advanced geometry-based approach in which shape-topology analysis underpins the identification of the cloth configuration (i.e., maps wrinkles. Having interpreted the state of the cloth configuration by means of either of these methods, a heuristic-based flattening strategy is then executed to infer the appropriate forces, their directions and gripper contact locations that must be applied to the cloth in order to flatten the perceived wrinkles. A greedy approach, which attempts to flatten the largest detected wrinkle for each perception-iteration cycle, has been successfully adopted in this work. We present the results of our heuristic-based flattening methodology which relies upon clustering-based and geometry-based features respectively. Our experiments indicate that geometry-based features have the potential to provide a greater degree of clothing configuration understanding and, as a consequence, improve flattening performance. The results of experiments using a real robot (as opposed to simulated robot also confirm our proposition that a more effective visual perception system can advance the performance of cloth
CONFIGURATION-INTERACTION IN NI METAL AND NI-ALLOYS AND HIGH-ENERGY SPECTROSCOPY
TANAKA, A; JO, T; SAWATZKY, GA
We discuss the electronic state of Ni atoms in Ni metal and of Ni impurity in Cu and Au metals from the viewpoint of 3d configuration interaction (CI) using the Anderson impurity model including atomic multiplets. On the basis of the discussion, we give an interpretation for the Ni 2p-core X-ray
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
Interactive Nonlinear Multiobjective Optimization Methods
Miettinen, Kaisa; Hakanen, Jussi; Podkopaev, Dmitry
2016-01-01
An overview of interactive methods for solving nonlinear multiobjective optimization problems is given. In interactive methods, the decision maker progressively provides preference information so that the most satisfactory Pareto optimal solution can be found for her or his. The basic features of several methods are introduced and some theoretical results are provided. In addition, references to modifications and applications as well as to other methods are indicated. As the...
Tokamak configuration analysis with the method of toroidal multipoles
International Nuclear Information System (INIS)
Micozzi, P.; Alladio, F.; Crisanti, F.; Marinucci, M.; Tanga, A.
1989-01-01
In the study of tokamak machines able to sustain plasmas of thermonuclear interest (JIT, IGNITOR, NET, CIT, ET), there is a strong quest for engineering optimization of the circuital components close to the plasma. We have developed a semianalytical axisymmetric MHD equilibrium code based on the technique of the poloidal ψ flux function expansion in toroidal harmonic series. This code is able to optimize the necessary currents in the poloidal circuits in order to sustain a plasma of fixed shape (also x-point configuration), toroidal current and poloidal β. (author) 4 refs., 4 figs
Higher-order resonant electronic recombination as a manifestation of configuration interaction
International Nuclear Information System (INIS)
Beilmann, C; Amaro, P; Tashenov, S; Bekker, H; Harman, Z; Crespo López-Urrutia, J R
2013-01-01
Theoretical and experimental investigations of higher-order electron–ion recombination resonances including inter-shell excitations are presented for L-shell ions of Kr with the aim of examining details of atomic structure calculations. The particular importance of electron–electron interaction and configuration mixing effects for these recombination processes enables their use for detailed tests of electron correlation effects. A test of the required level of considered mixing configurations is presented and further experiments involving higher-order recombination channels are motivated. (paper)
Energy Technology Data Exchange (ETDEWEB)
Subbotin, O.; Belosludov, V.; Adamova, T. [Russian Academy of Science, Novosibirsk (Russian Federation). Nikolaev Inst. of Inorganic Chemistry; Belosludov, R.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research; Kudoh, J.I. [Tohoku Univ., Aoba-ku, Sendai (Japan). Center for Northeast Asia Studies
2008-07-01
This paper presented a newly developed method to accurately predict the thermodynamic properties of clathrate hydrates, particularly their structural phase transitions under pressure. The method is based on the theory of Van-der-Waals and Platteeuw with some modifications that include the influence of guest molecules on the host lattice. The model was used to explain the exception from the established rule that small guest molecules form structure s1 and large molecules form structure s2 hydrates. In this study, the thermodynamic properties of argon (Ar) hydrate and methane hydrate, each in both cubic structure s1 and s2 were modelled. The model showed that two competing factors play a role in the formation of inclusions, notably the intermolecular interaction of guest molecules with water molecules, and the configuration entropy. Competition of these 2 factors determines the structure of hydrate formed at different pressures. The model provides an accurate description of the thermodynamic properties of gas hydrates and how they behave under pressure. For the argon hydrates, the structural phase transition from structure s2 to s1 at high pressure was predicted, while methane hydrates were predicted to be metastable in the s2 structure. The model can be used for other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. 17 refs., 5 figs.
An configuration method of patient service cloud for the home patient with multi sensor network
International Nuclear Information System (INIS)
Noji, Tamotsu; Arino, Masashi; Saito, Mayuko; Horii, Minoru; Ogino, Tadashi; Suto, Yasuzo; Sasaki, Hitoshi; Mansei, Kouiti
2010-01-01
We are advancing the research of patient service cloud in the global medical collaboration network system based on 3D electronic referral letters. In this paper it proposes one configuration method of private cloud that aims at the home care patient's health care and independence support based on voice navigation system (VONAVS). We evaluate 3D image compression rate, try image compositing Cloud's configuration by the multi sensor network, and search for the configuration method of the remote image diagnosis. The proposed configuration method expands the possibility to the global medical collaboration network system for new large areas such as a telemedicine, an emergency care, and home medical care. (author)
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.
Directory of Open Access Journals (Sweden)
Loeffert Sabine
2010-09-01
Full Text Available Abstract Background Numerous studies examined factors in promoting a patient preference for active participation in treatment decision making with only modest success. The purpose of this study was to identify types of patients wishing to participate in treatment decisions as well as those wishing to play a completely active or passive role based on a Germany-wide survey of dialysis patients; using a prediction typal analysis method that defines types as configurations of categories belonging to different attributes and takes particularly higher order interactions between variables into account. Methods After randomly splitting the original patient sample into two halves, an exploratory prediction configural frequency analysis (CFA was performed on one-half of the sample (n = 1969 and the identified types were considered as hypotheses for an inferential prediction CFA for the second half (n = 1914. 144 possible prediction types were tested by using five predictor variables and control preferences as criterion. An α-adjustment (0.05 for multiple testing was performed by the Holm procedure. Results 21 possible prediction types were identified as hypotheses in the exploratory prediction CFA; four patient types were confirmed in the confirmatory prediction CFA: patients preferring a passive role show low information seeking preference, above average trust in their physician, perceive their physician's participatory decision-making (PDM-style positive, have a lower educational level, and are 56-75 years old (Type 1; p 76 years old (Type 2; p p p Conclusions The method prediction configural frequency analysis was newly introduced to the research field of patient participation and could demonstrate how a particular control preference role is determined by an association of five variables.
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.
Babbush, Ryan; Berry, Dominic W.; Sanders, Yuval R.; Kivlichan, Ian D.; Scherer, Artur; Wei, Annie Y.; Love, Peter J.; Aspuru-Guzik, Alán
2018-01-01
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in Babbush et al (2016 New Journal of Physics 18, 033032), we employ a recently developed technique for simulating Hamiltonian evolution using a truncated Taylor series to obtain logarithmic scaling with the inverse of the desired precision. The algorithm of this paper involves simulation under an oracle for the sparse, first-quantized representation of the molecular Hamiltonian known as the configuration interaction (CI) matrix. We construct and query the CI matrix oracle to allow for on-the-fly computation of molecular integrals in a way that is exponentially more efficient than classical numerical methods. Whereas second-quantized representations of the wavefunction require \\widetilde{{ O }}(N) qubits, where N is the number of single-particle spin-orbitals, the CI matrix representation requires \\widetilde{{ O }}(η ) qubits, where η \\ll N is the number of electrons in the molecule of interest. We show that the gate count of our algorithm scales at most as \\widetilde{{ O }}({η }2{N}3t).
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}.
International Nuclear Information System (INIS)
Warner, R.C.; Joshi, G.C.
1979-01-01
A simple rule is presented for calculating the contributions to the interaction potentials between constituent particles for a family of multiquark states, due to the presence of a semi-classical gauge field configuration which exists in a single SU(2) subgroup of colour SU(3). In multiquark states beyond the baryon many-body potential terms are found. The static (Wilson loop) limit is sufficient to elucidate the dependence of the potential on the colour structure of the multiquark state
Konieczka, M.; Kortelainen, M.; Satuła, W.
2018-03-01
Background: The atomic nucleus is a unique laboratory in which to study fundamental aspects of the electroweak interaction. This includes a question concerning in medium renormalization of the axial-vector current, which still lacks satisfactory explanation. Study of spin-isospin or Gamow-Teller (GT) response may provide valuable information on both the quenching of the axial-vector coupling constant as well as on nuclear structure and nuclear astrophysics. Purpose: We have performed a seminal calculation of the GT response by using the no-core configuration-interaction approach rooted in multireference density functional theory (DFT-NCCI). The model treats properly isospin and rotational symmetries and can be applied to calculate both the nuclear spectra and transition rates in atomic nuclei, irrespectively of their mass and particle-number parity. Methods: The DFT-NCCI calculation proceeds as follows: First, one builds a configuration space by computing relevant, for a given physical problem, (multi)particle-(multi)hole Slater determinants. Next, one applies the isospin and angular-momentum projections and performs the isospin and K mixing in order to construct a model space composed of linearly dependent states of good angular momentum. Eventually, one mixes the projected states by solving the Hill-Wheeler-Griffin equation. Results: The method is applied to compute the GT strength distribution in selected N ≈Z nuclei including the p -shell 8Li and 8Be nuclei and the s d -shell well-deformed nucleus 24Mg. In order to demonstrate a flexibility of the approach we present also a calculation of the superallowed GT β decay in doubly-magic spherical 100Sn and the low-spin spectrum in 100In. Conclusions: It is demonstrated that the DFT-NCCI model is capable of capturing the GT response satisfactorily well by using a relatively small configuration space, exhausting simultaneously the GT sum rule. The model, due to its flexibility and broad range of applicability, may
Creativity Methods in Interaction Design
DEFF Research Database (Denmark)
Biskjaer, Michael Mose; Dalsgaard, Peter; Halskov, Kim
2010-01-01
The field of interaction design encompasses a variety of methods for fostering innovation and creativity. In this paper, we present a selection of such methods that scaffold ideation and concept development in the early phases of design. As a conceptual frame for discussing these methods, we...... introduce four aspects that are particularly salient in the field of interaction design: tradition and transcendence, convergence and divergence, degree of structure, and sources of inspiration. We then outline how the methods relate to each of these aspects. The paper contributes to design practitioners...
Bierer, Julie Arenberg
2007-03-01
The efficacy of cochlear implants is limited by spatial and temporal interactions among channels. This study explores the spatially restricted tripolar electrode configuration and compares it to bipolar and monopolar stimulation. Measures of threshold and channel interaction were obtained from nine subjects implanted with the Clarion HiFocus-I electrode array. Stimuli were biphasic pulses delivered at 1020 pulses/s. Threshold increased from monopolar to bipolar to tripolar stimulation and was most variable across channels with the tripolar configuration. Channel interaction, quantified by the shift in threshold between single- and two-channel stimulation, occurred for all three configurations but was largest for the monopolar and simultaneous conditions. The threshold shifts with simultaneous tripolar stimulation were slightly smaller than with bipolar and were not as strongly affected by the timing of the two channel stimulation as was monopolar. The subjects' performances on clinical speech tests were correlated with channel-to-channel variability in tripolar threshold, such that greater variability was related to poorer performance. The data suggest that tripolar channels with high thresholds may reveal cochlear regions of low neuron survival or poor electrode placement.
High pressure studies of configuration interaction and crystal field effects in Sm2+
International Nuclear Information System (INIS)
Shen, Y.; Bray, K.L.
1998-01-01
Full text: Divalent rare earth ions are interesting luminescence centres because of the low energy of the excited 4f n-1 5d 1 configuration relative to the 4f n ground configuration. The low energy difference between these two configurations leads to two principle effects which distinguish the luminescence properties of divalent rare earth ions from those of trivalent rare earth ions. First, a significant amount of 5d state mixing into the electronic states of the 4f n configuration occurs and second, the thermal activation barrier to 4f n → 4f n-1 5d 1 crossing is greatly reduced. The first effect introduces opposite parity character into the emitting levels of divalent rare earth ions and acts to shorten lifetimes and increase f-f luminescence intensity, while the second effect acts to enhance thermal quenching of 4f n excited electronic states closest in energy to the 4f n-1 5d 1 configuration. The interaction between the 4f n and 4f n-1 5d 1 configurations and crystal field properties are typically studied by considering the luminescence properties of divalent rare earth ions in a series of host crystals. We are currently developing a new approach, based on high pressure luminescence spectroscopy, for understanding con-figuration interaction and crystal field properties of divalent rare earth ions. The strategy of our approach is to use high pressure as a tool of structural perturbation. By applying hydrostatic pressure to solids, we have an opportunity to continuously vary the nearest neighbour coordination environment of divalent rare earth dopants. Our general goal is to correlate pressure-induced changes in local structure with pressure-induced changes in luminescence properties in an attempt to better understand structure-property-composition relations in solid state luminescent materials. In this paper we present recent results on Sm 2+ in a series of MFCl (M = Sr, Ba, Ca) host lattices. Luminescence spectra and decay properties as a function of
SOLVING OPTIMAL ASSEMBLY LINE CONFIGURATION TASK BY MULTIOBJECTIVE DECISION MAKING METHODS
Directory of Open Access Journals (Sweden)
Ján ČABALA
2017-06-01
Full Text Available This paper deals with looking for the optimal configuration of automated assembly line model placed within Department of Cybernetics and Artificial Intelligence (DCAI. In order to solve this problem, Stateflow model of each configuration was created to simulate the behaviour of particular assembly line configuration. Outputs from these models were used as inputs into the multiobjective decision making process. Multi-objective decision-making methods were subsequently used to find the optimal configuration of assembly line. Paper describes the whole process of solving this task, from building the models to choosing the best configuration. Specifically, the problem was resolved using the experts’ evaluation method for evaluating the weights of every decision-making criterion, while the ELECTRE III, TOPSIS and AGREPREF methods were used for ordering the possible solutions from the most to the least suitable alternative. Obtained results were compared and final solution of this multi-objective decisionmaking problem is chosen.
Unsteady panel method for complex configurations including wake modeling
CSIR Research Space (South Africa)
Van Zyl, Lourens H
2008-01-01
Full Text Available implementations of the DLM are however not very versatile in terms of geometries that can be modeled. The ZONA6 code offers a versatile surface panel body model including a separated wake model, but uses a pressure panel method for lifting surfaces. This paper...
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
in the framework of the Korringa-Kohn-Rostoker method within the atomic sphere and coherent potential approximations. This is demonstrated with calculations of ordering energies, short-range order parameters, and transition temperatures in the CuZn, CuAu, CuPd, and PtCo systems. Furthermore, we show that the GPM...
Managing Variety in Configure-to-Order Products - An Operational Method
DEFF Research Database (Denmark)
Myrodia, Anna; Hvam, Lars
2014-01-01
is to develop an operational method to analyze profitability of Configure-To-Order (CTO) products. The operational method consists of a four-step: analysis of product assortment, profitability analysis on configured products, market and competitor analysis and, product assortment scenarios analysis....... The proposed operational method is firstly developed based on both available literature and practitioners experience and subsequently tested on a company that produces CTO products. The results from this application are further discussed and opportunities for further research identified....
Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe
International Nuclear Information System (INIS)
Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.
1992-01-01
Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation
An atomistic geometrical model of the B-DNA configuration for DNA-radiation interaction simulations
Bernal, M. A.; Sikansi, D.; Cavalcante, F.; Incerti, S.; Champion, C.; Ivanchenko, V.; Francis, Z.
2013-12-01
In this paper, an atomistic geometrical model for the B-DNA configuration is explained. This model accounts for five organization levels of the DNA, up to the 30 nm chromatin fiber. However, fragments of this fiber can be used to construct the whole genome. The algorithm developed in this work is capable to determine which is the closest atom with respect to an arbitrary point in space. It can be used in any application in which a DNA geometrical model is needed, for instance, in investigations related to the effects of ionizing radiations on the human genetic material. Successful consistency checks were carried out to test the proposed model. Catalogue identifier: AEPZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEPZ_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1245 No. of bytes in distributed program, including test data, etc.: 6574 Distribution format: tar.gz Programming language: FORTRAN. Computer: Any. Operating system: Multi-platform. RAM: 2 Gb Classification: 3. Nature of problem: The Monte Carlo method is used to simulate the interaction of ionizing radiation with the human genetic material in order to determine DNA damage yields per unit absorbed dose. To accomplish this task, an algorithm to determine if a given energy deposition lies within a given target is needed. This target can be an atom or any other structure of the genetic material. Solution method: This is a stand-alone subroutine describing an atomic-resolution geometrical model of the B-DNA configuration. It is able to determine the closest atom to an arbitrary point in space. This model accounts for five organization levels of the human genetic material, from the nucleotide pair up to the 30 nm chromatin fiber. This subroutine carries out a series of coordinate transformations
Energy Technology Data Exchange (ETDEWEB)
Schriber, Jeffrey B.; Evangelista, Francesco A. [Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)
2016-04-28
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the determinant space is expanded and coarse grained until self-consistency. Two importance criteria control the selection process and tune the ACI to a user-defined level of accuracy. The ACI is shown to yield potential energy curves of N{sub 2} with nearly constant errors, and it predicts singlet-triplet splittings of acenes up to decacene that are in good agreement with the density matrix renormalization group.
International Nuclear Information System (INIS)
Dodson, B.W.
1986-01-01
A classical potential incorporating two- and three-body interaction terms has recently been introduced by Stillinger and Weber (SW) for simulation of the liquefaction transition of silicon. The equilibrium mechanical properties of this potential are determined and found to agree well with experimental values. The potential also seems to be adequate for problems involving computation of defect energies, such as the stability of strained-layer superlattice interfaces. However, inadequate treatment of configurations with low coordination number makes modeling of the epitaxial growth of (111) silicon impossible. Simple modifications of the SW potential form do allow for (111) epitaxial growth, but the earliest stages of growth then become unphysical
A multi-agent based intelligent configuration method for aircraft fleet maintenance personnel
Directory of Open Access Journals (Sweden)
Feng Qiang
2014-04-01
Full Text Available A multi-agent based fleet maintenance personnel configuration method is proposed to solve the mission oriented aircraft fleet maintenance personnel configuration problem. The maintenance process of an aircraft fleet is analyzed first. In the process each aircraft contains multiple parts, and different parts are repaired by personnel with different majors and levels. The factors and their relationship involved in the process of maintenance are analyzed and discussed. Then the whole maintenance process is described as a 3-layer multi-agent system (MAS model. A communication and reasoning strategy among the agents is put forward. A fleet maintenance personnel configuration algorithm is proposed based on contract net protocol (CNP. Finally, a fleet of 10 aircraft is studied for verification purposes. A mission type with 3 waves of continuous dispatch is imaged. Compared with the traditional methods that can just provide configuration results, the proposed method can provide optimal maintenance strategies as well.
A screening method for the optimal selection of plate heat exchanger configurations
Directory of Open Access Journals (Sweden)
Pinto J.M.
2002-01-01
Full Text Available An optimization method for determining the best configuration(s of gasketed plate heat exchangers is presented. The objective is to select the configuration(s with the minimum heat transfer area that still satisfies constraints on the number of channels, the pressure drop of both fluids, the channel flow velocities and the exchanger thermal effectiveness. The configuration of the exchanger is defined by six parameters, which are as follows: the number of channels, the numbers of passes on each side, the fluid locations, the feed positions and the type of flow in the channels. The resulting configuration optimization problem is formulated as the minimization of the exchanger heat transfer area and a screening procedure is proposed for its solution. In this procedure, subsets of constraints are successively applied to eliminate infeasible and nonoptimal solutions. Examples show that the optimization method is able to successfully determine a set of optimal configurations with a minimum number of exchanger evaluations. Approximately 5 % of the pressure drop and channel velocity calculations and 1 % of the thermal simulations are required for the solution.
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
Large-scale ab initio configuration interaction calculations for light nuclei
International Nuclear Information System (INIS)
Maris, Pieter; Potter, Hugh; Vary, James P; Aktulga, H Metin; Ng, Esmond G; Yang Chao; Caprio, Mark A; Çatalyürek, Ümit V; Saule, Erik; Oryspayev, Dossay; Sosonkina, Masha; Zhou Zheng
2012-01-01
In ab-initio Configuration Interaction calculations, the nuclear wavefunction is expanded in Slater determinants of single-nucleon wavefunctions and the many-body Schrodinger equation becomes a large sparse matrix problem. The challenge is to reach numerical convergence to within quantified numerical uncertainties for physical observables using finite truncations of the infinite-dimensional basis space. We discuss strategies for constructing and solving the resulting large sparse matrix eigenvalue problems on current multicore computer architectures. Several of these strategies have been implemented in the code MFDn, a hybrid MPI/OpenMP Fortran code for ab-initio nuclear structure calculations that can scale to 100,000 cores and more. Finally, we will conclude with some recent results for 12 C including emerging collective phenomena such as rotational band structures using SRG evolved chiral N3LO interactions.
Energy Technology Data Exchange (ETDEWEB)
Deng, Banglin, E-mail: banglindeng@yahoo.cn [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China); Jiang, Gang [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, Sichuan (China); Zhang, Chuanyu [Department of Applied Physics, Chengdu University of Technology, Chengdu 610059, Sichuan (China)
2014-09-15
In this work, the multi-configuration Dirac–Fock and relativistic configuration-interaction methods have been used to calculate the transition wavelengths, electric dipole transition probabilities, line strengths, and absorption oscillator strengths for the 2s–3p, 2p–3s, and 2p–3d transitions in Li-like ions with nuclear charge Z=7–30. Our calculated values are in good agreement with previous experimental and theoretical results. We took the contributions from Breit interaction, finite nuclear mass corrections, and quantum electrodynamics corrections to the initial and final levels into account, and also found that the contributions from Breit interaction, self-energy, and vacuum polarization grow fast with increasing nuclear charge for a fixed configuration. The ratio of the velocity to length form of the transition rate (A{sub v}/A{sub l}) was used to estimate the accuracy of our calculations.
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.
Energy Technology Data Exchange (ETDEWEB)
El-Maaref, A.A., E-mail: ahmed.maaref@azhar.edu.eg; Saddeek, Y.B.; Abou halaka, M.M.
2017-02-15
Highlights: • Fine-structure calculations of sulfurlike Mn have been performed using configuration interaction technique, CI. • The relativistic effects, Breit-Pauli Hameltonian, have been correlated to the CI calculations. • Excitation rates by electron impact of the Mn X ion have been evaluated up to ionization potential. - Abstract: Fine-structure calculations of energies and transition parameters have been performed using the configuration interaction technique (CI) as implemented in CIV3 code for sulfurlike manganese, Mn X. The calculations are executed in an intermediate coupling scheme using the Breit-Pauli Hamiltonian. As well as, energy levels and oscillator strengths are calculated using LANL code, where the calculations by LANL have been used to estimate the accuracy of the present CI calculations. The calculated energy levels, oscillator strengths, and lifetimes are in reasonable agreement with the published experimental and theoretical values. Electron impact excitation rates of the transitions emit soft X-ray and extreme ultraviolet (EUV) wavelengths have been evaluated. The level population densities are calculated using the collisional radiative model (CRM), as well. The collisional excitation rates and collision strengths have been calculated in the electron temperature range ≤ the ionization potential, ∼1–250 eV.
Method and apparatus for generating and utilizing a compound plasma configuration
International Nuclear Information System (INIS)
Koloc, P.M.
1977-01-01
A method and apparatus for generating and utilizing a compound plasma configuration is disclosed. The plasma configuration includes a central toroidal plasma with electrical currents surrounded by a generally ellipsoidal mantle of ionized particles or electrically conducting matter. The preferred methods of forming this compound plasma configuration include the steps of forming a helical ionized path in a gaseous medium and simultaneously discharging a high potential through the ionized path to produce a helical or heliform current which collapses on itself to produce a toroidal current, or generating a toroidal plasmoid, supplying magnetic energy to the plasmoid, and applying fluid pressure external to the plasmoid. The apparatus of the present invention includes a pressure chamber wherein the compound plasma configuration can be isolated or compressed by fluid or other forms of mechanical or magnetic pressure. 47 claims, 10 figures
Green, S.
1972-01-01
Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.
A multi-agent based intelligent configuration method for aircraft fleet maintenance personnel
Feng, Qiang; Li, Songjie; Sun, Bo
2014-01-01
A multi-agent based fleet maintenance personnel configuration method is proposed to solve the mission oriented aircraft fleet maintenance personnel configuration problem. The maintenance process of an aircraft fleet is analyzed first. In the process each aircraft contains multiple parts, and different parts are repaired by personnel with different majors and levels. The factors and their relationship involved in the process of maintenance are analyzed and discussed. Then the whole maintenance...
Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene
Kleinschmidt, Martin; Marian, Christel M.; Waletzke, Mirko; Grimme, Stefan
2009-01-01
We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-β-carotenes (n =3, 5, 7, 9) and β-carotene (n =11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The B1u+ state constitutes the S1 state in the vertical absorption spectrum of mini-3-β-carotene but switches order with the 2 A1g- state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the B1u+ and B1u- states is observed whereas the 3 A1g- state is found to remain energetically above the optically bright B1u+ state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-β-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are presented. For β-carotene, where these transition
Kleinschmidt, Martin; Marian, Christel M; Waletzke, Mirko; Grimme, Stefan
2009-01-28
We present a parallelized version of a direct selecting multireference configuration interaction (MRCI) code [S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999)]. The program can be run either in ab initio mode or as semiempirical procedure combined with density functional theory (DFT/MRCI). We have investigated the efficiency of the parallelization in case studies on carotenoids and porphyrins. The performance is found to depend heavily on the cluster architecture. While the speed-up on the older Intel Netburst technology is close to linear for up to 12-16 processes, our results indicate that it is not favorable to use all cores of modern Intel Dual Core or Quad Core processors simultaneously for memory intensive tasks. Due to saturation of the memory bandwidth, we recommend to run less demanding tasks on the latter architectures in parallel to two (Dual Core) or four (Quad Core) MRCI processes per node. The DFT/MRCI branch has been employed to study the low-lying singlet and triplet states of mini-n-beta-carotenes (n=3, 5, 7, 9) and beta-carotene (n=11) at the geometries of the ground state, the first excited triplet state, and the optically bright singlet state. The order of states depends heavily on the conjugation length and the nuclear geometry. The (1)B(u) (+) state constitutes the S(1) state in the vertical absorption spectrum of mini-3-beta-carotene but switches order with the 2 (1)A(g) (-) state upon excited state relaxation. In the longer carotenes, near degeneracy or even root flipping between the (1)B(u) (+) and (1)B(u) (-) states is observed whereas the 3 (1)A(g) (-) state is found to remain energetically above the optically bright (1)B(u) (+) state at all nuclear geometries investigated here. The DFT/MRCI method is seen to underestimate the absolute excitation energies of the longer mini-beta-carotenes but the energy gaps between the excited states are reproduced well. In addition to singlet data, triplet-triplet absorption energies are
Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier
2016-05-01
A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.
Tsuchimochi, Takashi
2015-10-14
Spin-flip approaches capture static correlation with the same computational scaling as the ordinary single reference methods. Here, we extend spin-flip configuration interaction singles (SFCIS) by projecting out intrinsic spin-contamination to make it spin-complete, rather than by explicitly complementing it with spin-coupled configurations. We give a general formalism of spin-projection for SFCIS, applicable to any spin states. The proposed method is viewed as a natural unification of SFCIS and spin-projected CIS to achieve a better qualitative accuracy at a low computational cost. While our wave function ansatz is more compact than previously proposed spin-complete SF approaches, it successfully offers more general static correlation beyond biradicals without sacrificing good quantum numbers. It is also shown that our method is invariant with respect to open-shell orbital rotations, due to the uniqueness of spin-projection. We will report benchmark calculations to demonstrate its qualitative performance on strongly correlated systems, including conical intersections that appear both in ground-excited and excited-excited degeneracies.
Interaction of ICRF power and edge plasma in Tore Supra ergodic divertor configuration
International Nuclear Information System (INIS)
Nguyen, F.; Grosman, A.; Basiuk, V.; Fraboulet, D.; Beaumont, B.; Becoulet, A.; Ghendrih, Ph.; Ladurelle, L.; Meslin, B.
2000-01-01
The coupling of ICRF power to plasma is a crucial problem in Tore Supra for high power and long pulse operations and depends greatly on the edge parameters, in particular on the edge density. Conversely, the behaviour of the bulk plasma is related to the edge conditions and the injection of RF power also induces major modifications on the edge plasma. Moreover, the Ergodic Divertor (ED) of Tore Supra imposes a complex configuration at the edge due to the presence of the magnetic perturbation. Several diagnostics are available to study the interaction of ICRF power with the edge plasma: Langmuir probes on the ED modules, infra red (IR) cameras, charge exchange neutral analysers. In minority heating scheme, the edge density is very sensitive to any perturbation in the high recycling regime which is always found in the ED configuration for relevant plasma parameters. Partially detached regimes, with or without inhomogeneities of density and temperature induced by the flux tubes of the laminar layer, are obtained for high resistance coupling values. The coupling is then not very robust and feedback control or antenna automatic matching techniques are developed. In fast wave electron heating scheme with ED, various fast wave absorption mechanisms (minority heating, Mode Conversion, Alfven resonance) are present at the plasma edge due to the large size of the plasma. The ICRF coupling is difficult due to the low fast wave direct electron damping, even with high hydrogen minority scheme. An increase of the injected ICRF power could improve this situation
Interaction of Fast Ions with Global Plasma Modes in the C-2 Field Reversed Configuration Experiment
Smirnov, Artem; Dettrick, Sean; Clary, Ryan; Korepanov, Sergey; Thompson, Matthew; Trask, Erik; Tuszewski, Michel
2012-10-01
A high-confinement operating regime [1] with plasma lifetimes significantly exceeding past empirical scaling laws was recently obtained by combining plasma gun edge biasing and tangential Neutral Beam Injection (NBI) in the C-2 field-reversed configuration (FRC) experiment [2, 3]. We present experimental and computational results on the interaction of fast ions with the n=2 rotational and n=1 wobble modes in the C-2 FRC. It is found that the n=2 mode is similar to quadrupole magnetic fields in its detrimental effect on the fast ion transport due to symmetry breaking. The plasma gun generates an inward radial electric field, thus stabilizing the n=2 rotational instability without applying the quadrupole magnetic fields. The resultant FRCs are nearly axisymmetric, which enables fast ion confinement. The NBI further suppresses the n=2 mode, improves the plasma confinement characteristics, and increases the plasma configuration lifetime [4]. The n=1 wobble mode has relatively little effect on the fast ion transport, likely due to the approximate axisymmetry about the displaced plasma column. [4pt] [1] M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012).[0pt] [2] M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010).[0pt] [3] H.Y. Guo et al., Phys. Plasmas 18, 056110 (2011).[0pt] [4] M. Tuszewski et al., Phys. Plasmas 19, 056108 (2012)
International Nuclear Information System (INIS)
Overy, Catherine; Blunt, N. S.; Shepherd, James J.; Booth, George H.; Cleland, Deidre; Alavi, Ali
2014-01-01
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to compute many of the important observable properties of electronic systems. Here, we investigate an approach for the sampling of unbiased reduced density matrices within the full configuration interaction quantum Monte Carlo dynamic, which requires only small computational overheads. This is achieved via an independent replica population of walkers in the dynamic, sampled alongside the original population. The resulting reduced density matrices are free from systematic error (beyond those present via constraints on the dynamic itself) and can be used to compute a variety of expectation values and properties, with rapid convergence to an exact limit. A quasi-variational energy estimate derived from these density matrices is proposed as an accurate alternative to the projected estimator for multiconfigurational wavefunctions, while its variational property could potentially lend itself to accurate extrapolation approaches in larger systems
On the performance of atomic natural orbital basis sets: A full configuration interaction study
International Nuclear Information System (INIS)
Illas, F.; Ricart, J.M.; Rubio, J.; Bagus, P.S.
1990-01-01
The performance of atomic natural orbital (ANO) basis sets has been studied by comparing self-consistant field (SCF) and full configuration interaction (CI) results obtained for the first row atoms and hydrides. The ANO results have been compared with those obtained using a segmented basis set containing the same number of contracted basis functions. The total energies obtained with the ANO basis sets are always lower than the one obtained by using the segmented one. However, for the hydrides, differential electronic correlation energy obtained with the ANO basis set may be smaller than the one recovered with the segmented set. We relate this poorer differential correlation energy for the ANO basis set to the fact that only one contracted d function is used for the ANO and segmented basis sets
International Nuclear Information System (INIS)
Belvedere, Riccardo; Pugliese, Daniela; Rueda, Jorge A.; Ruffini, Remo; Xue, She-Sheng
2012-01-01
We formulate the equations of equilibrium of neutron stars taking into account strong, weak, electromagnetic, and gravitational interactions within the framework of general relativity. The nuclear interactions are described by the exchange of the σ, ω, and ρ virtual mesons. The equilibrium conditions are given by our recently developed theoretical framework based on the Einstein–Maxwell–Thomas–Fermi equations along with the constancy of the general relativistic Fermi energies of particles, the “Klein potentials”, throughout the configuration. The equations are solved numerically in the case of zero temperatures and for selected parameterizations of the nuclear models. The solutions lead to a new structure of the star: a positively charged core at supranuclear densities surrounded by an electronic distribution of thickness ∼ℏ/(m e c)∼10 2 ℏ/(m π c) of opposite charge, as well as a neutral crust at lower densities. Inside the core there is a Coulomb potential well of depth ∼m π c 2 /e. The constancy of the Klein potentials in the transition from the core to the crust, imposes the presence of an overcritical electric field ∼(m π /m e ) 2 E c , the critical field being E c =m e 2 c 3 /(eℏ). The electron chemical potential and the density decrease, in the boundary interface, until values μ e crust e core and ρ crust core . For each central density, an entire family of core–crust interface boundaries and, correspondingly, an entire family of crusts with different mass and thickness, exist. The configuration with ρ crust =ρ drip ∼4.3×10 11 gcm −3 separates neutron stars with and without inner crust. We present here the novel neutron star mass–radius for the especial case ρ crust =ρ drip and compare and contrast it with the one obtained from the traditional Tolman–Oppenheimer–Volkoff treatment.
Vortex configuration and vortex-vortex interaction in nano-structured superconductors
International Nuclear Information System (INIS)
Kato, Masaru; Niwa, Yuhei; Suematsu, Hisataka; Ishida, Takekazu
2012-01-01
We study the vortex structures and quasi-particle structures in nano-structured superconductors. We used the Bogoliubov-de Gennes equation and the finite element method and obtained stable magnetic flux structures and the quasi-particle states. We found the vortex configurations are affected by the interference of the quasi-particle bound states around the vortices. In order to clarify the interference between the quasi-particle wave-functions around two vortices we have developed a numerical method using the elliptic coordinates and the Mathieu functions. We apply this method to two singly quantized vortex state in a conventional s-wave superconductor and a pair of half-quantum vortices in a chiral p-wave superconductor.
International Nuclear Information System (INIS)
Liu Guangyu; Nguang, Sing Kiong; Partridge, Ashton
2011-01-01
Highlights: → A novel and general method is proposed for modeling PV arrays or modules. → A robust algorithm is used for the first time to improve the convergence to solution. → Auxiliary functions in other general methods are not compulsory in our method. → It is novel that geometric configuration is also incorporated. → A case study is performed to show the approach's advantages and unique features. - Abstract: A general method for modeling typical photovoltaic (PV) arrays and modules is proposed to find the exact current and voltage relationship of PV arrays or modules of geometrically and electrically different configurations. Nonlinear characteristic equations of electrical devices in solar array or module systems are numerically constructed without adding any virtual electrical components. Then, a robust damped Newton method is used to find exact I-V relationship of these general nonlinear equations, where the convergence is guaranteed. The model can deal with different mismatch effects such as different configurations of bypass diodes, and partial shading. Geometry coordinates of PV components are also considered to facilitate the modeling of the actual physical configuration. Simulation of a PV array with 48 modules, partially shaded by a concrete structure, is performed to verify the effectiveness and advantages of the proposed method.
International Nuclear Information System (INIS)
Fink, R.F.; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B.
2008-01-01
We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method
Energy Technology Data Exchange (ETDEWEB)
Fink, R.F. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)], E-mail: reinhold.fink@rub.de; Pfister, J.; Schneider, A.; Zhao, H.; Engels, B. [University of Wuerzburg, Institute of Organic Chemistry, Am Hubland, D-97074 Wuerzburg (Germany)
2008-01-29
We present new, generally applicable protocols for the computation of the coupling parameter, J, of excitation energy transfer with quantum chemical ab initio methods. The protocols allow to select the degree of approximation and computational demand such that they are applicable for realistic systems and still allow to control the quality of the approach. We demonstrate the capabilities of the different protocols using the CO dimer as a first example. Correlation effects are found to scale J by a factor of about 0.7 which is in good agreement to earlier results obtained for the ethene dimer. The various levels of the protocol allow to assess the influence of ionic configurations and the polarisation within the dimer. Further, the interplay between the Foerster and Dexter contribution to J is investigated. The computations also show error compensation within approximations that are widely used for extended systems as in particular the transition density cube method.
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.
Rabi like angular splitting in Surface Plasmon Polariton - Exciton interaction in ATR configuration
Hassan, Heba; Abdallah, T.; Negm, S.; Talaat, H.
2018-05-01
We have studied the coupling of propagating Surface Plasmon Polaritons (SPP) on silver films and excitons in CdS quantum dots (QDs). We employed the Kretschmann-Raether configuration of the attenuated total reflection (ATR) to propagate the SPP on silver film of thickness 47.5 nm at three different wavelengths. The CdS QD have been chemically synthesized with particular size such that its exciton of energy would resonate with SPP. High resolution transmission electron microscopy (HRTEM) and scan tunneling microscopy (STM) were used to measure the corresponding QDs size and confirm its shape. Further confirmation of the size has been performed by the effective mass approximation (EMA) model utilizing the band gap of the prepared QDs. The band gaps have been measured through UV-vis absorption spectra as well as scan tunneling spectroscopy (STS). The coupling has been observed as two branching dips in the ATR spectra indicating Rabi like splitting. To the best of our knowledge, this is the first time that Rabi interaction is directly observed in an ATR angular spectra. This observation is attributed to the use a high resolution angular scan (±0.005°), in addition to the Doppler width of the laser line as well as the energy distribution of the excitons. The effect of three different linker molecules (TOPO, HDA), (Pyridine) and (Tri-butylamine) as surface ligands, on SPP-Exciton interaction has been examined.
Energy Technology Data Exchange (ETDEWEB)
Van de Wiele, Ben [Department of Electrical Energy, Systems and Automation, Ghent University, Technologiepark 913, B-9052 Ghent-Zwijnaarde (Belgium); Fin, Samuele [Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, 44122 Ferrara (Italy); Pancaldi, Matteo [CIC nanoGUNE, E-20018 Donostia-San Sebastian (Spain); Vavassori, Paolo [CIC nanoGUNE, E-20018 Donostia-San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, E-48013 Bilbao (Spain); Sarella, Anandakumar [Physics Department, Mount Holyoke College, 211 Kendade, 50 College St., South Hadley, Massachusetts 01075 (United States); Bisero, Diego [Dipartimento di Fisica e Scienze della Terra, Università degli Studi di Ferrara, 44122 Ferrara (Italy); CNISM, Unità di Ferrara, 44122 Ferrara (Italy)
2016-05-28
Various proposals for future magnetic memories, data processing devices, and sensors rely on a precise control of the magnetization ground state and magnetization reversal process in periodically patterned media. In finite dot arrays, such control is hampered by the magnetostatic interactions between the nanomagnets, leading to the non-uniform magnetization state distributions throughout the sample while reversing. In this paper, we evidence how during reversal typical geometric arrangements of dots in an identical magnetization state appear that originate in the dominance of either Global Configurational Anisotropy or Nearest-Neighbor Magnetostatic interactions, which depends on the fields at which the magnetization reversal sets in. Based on our findings, we propose design rules to obtain the uniform magnetization state distributions throughout the array, and also suggest future research directions to achieve non-uniform state distributions of interest, e.g., when aiming at guiding spin wave edge-modes through dot arrays. Our insights are based on the Magneto-Optical Kerr Effect and Magnetic Force Microscopy measurements as well as the extensive micromagnetic simulations.
Testing the multi-configuration time-dependent Hartree-Fock method
International Nuclear Information System (INIS)
Zanghellini, Juergen; Kitzler, Markus; Brabec, Thomas; Scrinzi, Armin
2004-01-01
We test the multi-configuration time-dependent Hartree-Fock method as a new approach towards the numerical calculation of dynamical processes in multi-electron systems using the harmonic quantum dot and one-dimensional helium in strong laser pulses as models. We find rapid convergence for quantities such as ground-state population, correlation coefficient and single ionization towards the exact results. The method converges, where the time-dependent Hartree-Fock method fails qualitatively
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.
International Nuclear Information System (INIS)
Brooks, B.R.
1979-09-01
The Graphical Unitary Group Approach (GUGA) was cast into an extraordinarily powerful form by restructuring the Hamiltonian in terms of loop types. This restructuring allows the adoption of the loop-driven formulation which illuminates vast numbers of previously unappreciated relationships between otherwise distinct Hamiltonian matrix elements. The theoretical/methodological contributions made here include the development of the loop-driven formula generation algorithm, a solution of the upper walk problem used to develop a loop breakdown algorithm, the restriction of configuration space employed to the multireference interacting space, and the restructuring of the Hamiltonian in terms of loop types. Several other developments are presented and discussed. Among these developments are the use of new segment coefficients, improvements in the loop-driven algorithm, implicit generation of loops wholly within the external space adapted within the framework of the loop-driven methodology, and comparisons of the diagonalization tape method to the direct method. It is also shown how it is possible to implement the GUGA method without the time-consuming full (m 5 ) four-index transformation. A particularly promising new direction presented here involves the use of the GUGA methodology to obtain one-electron and two-electron density matrices. Once these are known, analytical gradients (first derivatives) of the CI potential energy are easily obtained. Several test calculations are examined in detail to illustrate the unique features of the method. Also included is a calculation on the asymmetric 2 1 A' state of SO 2 with 23,613 configurations to demonstrate methods for the diagonalization of very large matrices on a minicomputer. 6 figures, 6 tables
Stemmler, Mark
2014-01-01
This book takes an easy-to-understand look at the statistical approach called the person-centered method. Instead of analyzing means, variances and covariances of scale scores as in the common variable-centered approach, the person-centered approach analyzes persons or objects grouped according to their characteristic patterns or configurations in contingency tables. The main focus of the book will be on Configural Frequency Analysis (CFA; Lienert and Krauth, 1975) which is a statistical method that looks for over and under-frequented cells or patterns. Over frequented means that the observations in this cell or configuration are observed more often than expected, under-frequented means that this cell or configuration is observed less often than expected. In CFA a pattern or configuration that contains more observed cases than expected is called a type; similarly, a pattern or configuration that is less observed than expected are called an antitype. CFA is similar to log-linear modeling. In log-linear modelin...
Energy Technology Data Exchange (ETDEWEB)
Murphy, Martin J; Todor, Dorin A [Department of Radiation Oncology, Virginia Commonwealth University, Richmond VA 23298 (United States)
2005-06-07
By monitoring brachytherapy seed placement and determining the actual configuration of the seeds in vivo, one can optimize the treatment plan during the process of implantation. Two or more radiographic images from different viewpoints can in principle allow one to reconstruct the configuration of implanted seeds uniquely. However, the reconstruction problem is complicated by several factors: (1) the seeds can overlap and cluster in the images; (2) the images can have distortion that varies with viewpoint when a C-arm fluoroscope is used; (3) there can be uncertainty in the imaging viewpoints; (4) the angular separation of the imaging viewpoints can be small owing to physical space constraints; (5) there can be inconsistency in the number of seeds detected in the images; and (6) the patient can move while being imaged. We propose and conceptually demonstrate a novel reconstruction method that handles all of these complications and uncertainties in a unified process. The method represents the three-dimensional seed and camera configurations as parametrized models that are adjusted iteratively to conform to the observed radiographic images. The morphed model seed configuration that best reproduces the appearance of the seeds in the radiographs is the best estimate of the actual seed configuration. All of the information needed to establish both the seed configuration and the camera model is derived from the seed images without resort to external calibration fixtures. Furthermore, by comparing overall image content rather than individual seed coordinates, the process avoids the need to establish correspondence between seed identities in the several images. The method has been shown to work robustly in simulation tests that simultaneously allow for unknown individual seed positions, uncertainties in the imaging viewpoints and variable image distortion.
International Nuclear Information System (INIS)
He, Jiangbo; Zhu, Hua Jie; Luo, Gui Fen; Li, Yan; Cheng, Yong Xian; Chen, Hao; Chen, Shaopeng; Lu, Xin; Zhou, Guochun; Liu, Guang Ming
2010-01-01
The whole plant of Euphorbia helioscopia is an important traditional Chinese medicine. Fom its BuOH soluble extract, one new lactam, three new terpenoids including a new naturally occurring compound, and three known compounds were isolated. Their structures were identified by spectroscopic evidences. In particular, the absolute configurations of side chain of compounds 1 and 2 were determined using computational methods
Pritykin, F. N.; Nefedov, D. I.; Rogoza, Yu A.; Zinchenko, Yu V.
2018-03-01
The article presents the findings related to the development of the module for automatic collision detection of the manipulator with restricted zones for virtual motion modeling. It proposes the parametric method for specifying the area of allowable joint configurations. The authors study the cases when restricted zones are specified using the horizontal plane or front-projection planes. The joint coordinate space is specified by rectangular axes in the direction of which the angles defining the displacements in turning pairs are laid off. The authors present the results of modeling which enabled to develop a parametric method for specifying a set of cross-sections defining the shape and position of allowable configurations in different positions of a restricted zone. All joint points that define allowable configurations refer to the indicated sections. The area of allowable configurations is specified analytically by using several kinematic surfaces that limit it. A geometric analysis is developed based on the use of the area of allowable configurations characterizing the position of the manipulator and reported restricted zones. The paper presents numerical calculations related to virtual simulation of the manipulator path performed by the mobile robot Varan when using the developed algorithm and restricted zones. The obtained analytical dependencies allow us to define the area of allowable configurations, which is a knowledge pool to ensure the intelligent control of the manipulator path in a predefined environment. The use of the obtained region to synthesize a joint trajectory makes it possible to correct the manipulator path to foresee and eliminate deadlocks when synthesizing motions along the velocity vector.
Method for wiring allocation and switch configuration in a multiprocessor environment
Aridor, Yariv [Zichron Ya'akov, IL; Domany, Tamar [Kiryat Tivon, IL; Frachtenberg, Eitan [Jerusalem, IL; Gal, Yoav [Haifa, IL; Shmueli, Edi [Haifa, IL; Stockmeyer, legal representative, Robert E.; Stockmeyer, Larry Joseph [San Jose, CA
2008-07-15
A method for wiring allocation and switch configuration in a multiprocessor computer, the method including employing depth-first tree traversal to determine a plurality of paths among a plurality of processing elements allocated to a job along a plurality of switches and wires in a plurality of D-lines, and selecting one of the paths in accordance with at least one selection criterion.
International Nuclear Information System (INIS)
Preißinger, Markus; Schatz, Sabrina; Vogl, Anne; König-Haagen, Andreas; Brüggemann, Dieter
2016-01-01
Highlights: • Two configuration methods for modular ORC design are presented. • Thermodynamic analysis cover the low-temperature range up to 190 °C. • Four commonly knows working fluids from two chemical classes are investigated. • Economic analysis cover payback period and cash flow under realistic boundary conditions. • Suggestions for ORC manufacturer are given concerning configuration method. - Abstract: Organic Rankine Cycle (ORC) is a promising technology for the utilization of low-grade waste heat. However, due to tailor-made power plants for different heat source temperatures, specific investment costs are still too high to be profitable. This study compares two different methods to configure a modular ORC in the temperature range of 373–463 K. The first method assumes a simple adaption of the mass flow rate within the ORC (mass flow method). In the second method, simultaneous adaption of mass flow rate and working pressure (combined method) take place. The common purpose of both methods is the optimization of the net power output for heat source temperatures lower and higher than the reference plant. Analyses are carried out for common fluorinated refrigerants (R227ea and R236ea) as well as for iso-alkanes (isobutane and isopentane). It is shown that within a wide range of temperatures the deviation in net power output between the simpler mass flow method and the more sophisticated combined method is below 10%. However, the deviation strongly depends on the location of the pinch point and on the choice of the working fluid. In general, it is shown that the mass flow method in combination with a working fluid, for which the pinch point is located at the beginning of the preheating, is thermodynamically favorable for plant manufacturers. Economic analyses subsequently compare both methods with respect to payback period and cash flow. Additional investment costs for the combined method are allowed to be up to 10% in order to reach higher
The configuration-driven table CI method and comparison with integral-driven CI procedures
International Nuclear Information System (INIS)
Buenker, R.J.
1980-01-01
A new configuration-driven CI algorithm is outlined which eliminates the need for explicit comparison of pairs of Slater determinants through the use of a series of compact tables. In this scheme each pair of configurations is either shown to be non-interacting or to fall into one of nine cases, each of which is characterized fully once certain orbital permutations are determined. The program is divided into three parts: a case structure analysis step including integral label generation, a sort of the required electron repulsion integrals, and finally a procedure in which the foregoing information is combined with tabulated directions for the evaluation of the necessary Hamiltonian matrix elements over spin-adapted functions. Timing improvements of up to more than a factor of four have been achieved with the new algorithm
Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver
2017-08-01
Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.
Energy Technology Data Exchange (ETDEWEB)
Aktulga, Hasan Metin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Buluc, Aydin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Williams, Samuel [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Yang, Chao [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
2014-08-14
Obtaining highly accurate predictions on the properties of light atomic nuclei using the configuration interaction (CI) approach requires computing a few extremal Eigen pairs of the many-body nuclear Hamiltonian matrix. In the Many-body Fermion Dynamics for nuclei (MFDn) code, a block Eigen solver is used for this purpose. Due to the large size of the sparse matrices involved, a significant fraction of the time spent on the Eigen value computations is associated with the multiplication of a sparse matrix (and the transpose of that matrix) with multiple vectors (SpMM and SpMM-T). Existing implementations of SpMM and SpMM-T significantly underperform expectations. Thus, in this paper, we present and analyze optimized implementations of SpMM and SpMM-T. We base our implementation on the compressed sparse blocks (CSB) matrix format and target systems with multi-core architectures. We develop a performance model that allows us to understand and estimate the performance characteristics of our SpMM kernel implementations, and demonstrate the efficiency of our implementation on a series of real-world matrices extracted from MFDn. In particular, we obtain 3-4 speedup on the requisite operations over good implementations based on the commonly used compressed sparse row (CSR) matrix format. The improvements in the SpMM kernel suggest we may attain roughly a 40% speed up in the overall execution time of the block Eigen solver used in MFDn.
International Nuclear Information System (INIS)
Suo, Bingbing; Yu, Yan-Mei; Han, Huixian
2015-01-01
We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest-lying state is calculated for Ω = 1/2, 3/2, 5/2, and 7/2 in order to clarify the ground state of IrO. Our calculation suggests that the ground state is of Ω = 1/2, which is highly mixed with 4 Σ − and 2 Π states in Λ − S notation. The two low-lying states 5/2 and 7/2 are nearly degenerate with the ground state and locate only 234 and 260 cm −1 above, respectively. The equilibrium bond length 1.712 Å and the harmonic vibrational frequency 903 cm −1 of the 5/2 state are close to the experimental measurement of 1.724 Å and 909 cm −1 , which suggests that the 5/2 state should be the low-lying state that contributes to the experimental spectra. Moreover, the electronic states that give rise to the observed transition bands are assigned for Ω = 5/2 and 7/2 in terms of the obtained excited energies and oscillator strengths
Böhm, Karl-Heinz; Auer, Alexander A; Espig, Mike
2016-06-28
In this proof-of-principle study, we apply tensor decomposition techniques to the Full Configuration Interaction (FCI) wavefunction in order to approximate the wavefunction parameters efficiently and to reduce the overall computational effort. For this purpose, the wavefunction ansatz is formulated in an occupation number vector representation that ensures antisymmetry. If the canonical product format tensor decomposition is then applied, the Hamiltonian and the wavefunction can be cast into a multilinear product form. As a consequence, the number of wavefunction parameters does not scale to the power of the number of particles (or orbitals) but depends on the rank of the approximation and linearly on the number of particles. The degree of approximation can be controlled by a single threshold for the rank reduction procedure required in the algorithm. We demonstrate that using this approximation, the FCI Hamiltonian matrix can be stored with N(5) scaling. The error of the approximation that is introduced is below Millihartree for a threshold of ϵ = 10(-4) and no convergence problems are observed solving the FCI equations iteratively in the new format. While promising conceptually, all effort of the algorithm is shifted to the required rank reduction procedure after the contraction of the Hamiltonian with the coefficient tensor. At the current state, this crucial step is the bottleneck of our approach and even for an optimistic estimate, the algorithm scales beyond N(10) and future work has to be directed towards reduction-free algorithms.
Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.
Bytautas, Laimutis; Henderson, Thomas M; Jiménez-Hoyos, Carlos A; Ellis, Jason K; Scuseria, Gustavo E
2011-07-28
We explore the concept of seniority number (defined as the number of unpaired electrons in a determinant) when applied to the problem of electron correlation in atomic and molecular systems. Although seniority is a good quantum number only for certain model Hamiltonians (such as the pairing Hamiltonian), we show that it provides a useful partitioning of the electronic full configuration interaction (FCI) wave function into rapidly convergent Hilbert subspaces whose weight diminishes as its seniority number increases. The primary focus of this study is the adequate description of static correlation effects. The examples considered are the ground states of the helium, beryllium, and neon atoms, the symmetric dissociation of the N(2) and CO(2) molecules, as well as the symmetric dissociation of an H(8) hydrogen chain. It is found that the symmetry constraints that are normally placed on the spatial orbitals greatly affect the convergence rate of the FCI expansion. The energy relevance of the seniority zero sector (determinants with all paired electrons) increases dramatically if orbitals of broken spatial symmetry (as those commonly used for Hubbard Hamiltonian studies) are allowed in the wave function construction. © 2011 American Institute of Physics
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...
Criticality in the configuration-mixed interacting boson model: (1) U(5)-Q(χ)Q(χ) mixing
International Nuclear Information System (INIS)
Hellemans, V.; Van Isacker, P.; De Baerdemacker, S.; Heyde, K.
2007-01-01
The case of U(5)-Q(χ)Q(χ) mixing in the configuration-mixed interacting boson model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively
DEFF Research Database (Denmark)
Knecht, Stefan; Jensen, Hans Jørgen Aagaard; Fleig, Timo
2008-01-01
We present a parallel implementation of a string-driven general active space configuration interaction program for nonrelativistic and scalar-relativistic electronic-structure calculations. The code has been modularly incorporated in the DIRAC quantum chemistry program package. The implementation...
International Nuclear Information System (INIS)
Savukov, I. M.; Filin, D. V.
2014-01-01
Many applications are in need of accurate photoionization cross sections, especially in the case of complex atoms. Configuration-interaction relativistic-many-body-perturbation theory (CI-RMBPT) has been successful in predicting atomic energies, matrix elements between discrete states, and other properties, which is quite promising, but it has not been applied to photoionization problems owing to extra complications arising from continuum states. In this paper a method that will allow the conversion of discrete CI-(R)MPBT oscillator strengths (OS) to photoionization cross sections with minimal modifications of the codes is introduced and CI-RMBPT cross sections of Ne, Ar, Kr, and Xe are calculated. A consistent agreement with experiment is found. RMBPT corrections are particularly significant for Ar, Kr, and Xe and improve agreement with experimental results compared to the particle-hole CI method. As a result, the demonstrated conversion method can be applied to CI-RMBPT photoionization calculations for a large number of multivalence atoms and ions
Hermann, Gunter; Pohl, Vincent; Tremblay, Jean Christophe
2017-10-30
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet is written as a linear combination of N-electron wave functions at the configuration interaction singles (CIS) level, which are obtained from a reference time-dependent density functional theory (TDDFT) calculation. The procedure is implemented in the open-source Python program detCI@ORBKIT, which extends the capabilities of our recently published post-processing toolbox (Hermann et al., J. Comput. Chem. 2016, 37, 1511). From the output of standard quantum chemistry packages using atom-centered Gaussian-type basis functions, the framework exploits the multideterminental structure of the hybrid TDDFT/CIS wave packet to compute fundamental one-electron quantities such as difference electronic densities, transient electronic flux densities, and transition dipole moments. The hybrid scheme is benchmarked against wave function data for the laser-driven state selective excitation in LiH. It is shown that all features of the electron dynamics are in good quantitative agreement with the higher-level method provided a judicious choice of functional is made. Broadband excitation of a medium-sized organic chromophore further demonstrates the scalability of the method. In addition, the time-dependent flux densities unravel the mechanistic details of the simulated charge migration process at a glance. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Beams configuration design in target area with successive quadratic programming method
International Nuclear Information System (INIS)
Shi Zhiquan; Tan Jichun; Wei Xiaofeng; Man Jongzai; Zhang Xiaomin; Yuan Jing; Yuan Xiaodong
1998-01-01
The author describes the application of successive quadratic programming method (SQP) to design laser beam configuration in target area. Based on the requirement of ICF experiment physics, a math model of indirect-driver beam geometry is given. A 3D wire-frame is plotted, in which support lines represent 60 laser entireties and 240 turning points of support lines' segments stand for the spatial positions of reflectors
Dovzhenko, D S; Ryabchuk, S V; Rakovich, Yu P; Nabiev, I R
2018-02-22
Resonance interaction between a molecular transition and a confined electromagnetic field can reach the coupling regime where coherent exchange of energy between light and matter becomes reversible. In this case, two new hybrid states separated in energy are formed instead of independent eigenstates, which is known as Rabi splitting. This modification of the energy spectra of the system offers new possibilities for controlled impact on various fundamental properties of coupled matter (such as the rate of chemical reactions and the conductivity of organic semiconductors). To date, the strong coupling regime has been demonstrated in many configurations under different ambient conditions. However, there is still no comprehensive approach to determining parameters for achieving the strong coupling regime for a wide range of practical applications. In this review, a detailed analysis of various systems and corresponding conditions for reaching strong coupling is carried out and their advantages and disadvantages, as well as the prospects for application, are considered. The review also summarizes recent experiments in which the strong coupling regime has led to new interesting results, such as the possibility of collective strong coupling between X-rays and matter excitation in a periodic array of Fe isotopes, which extends the applications of quantum optics; a strong amplification of the Raman scattering signal from a coupled system, which can be used in surface-enhanced and tip-enhanced Raman spectroscopy; and more efficient second-harmonic generation from the low polaritonic state, which is promising for nonlinear optics. The results reviewed demonstrate great potential for further practical applications of strong coupling in the fields of photonics (low-threshold lasers), quantum communications (switches), and biophysics (molecular fingerprinting).
Application of a heuristic search method for generation of fuel reload configurations
International Nuclear Information System (INIS)
Galperin, A.; Nissan, E.
1988-01-01
A computerized heuristic search method for the generation and optimization of fuel reload configurations is proposed and investigated. The heuristic knowledge is expressed modularly in the form of ''IF-THEN'' production rules. The method was implemented in a program coded in the Franz LISP programming language and executed under the UNIX operating system. A test problem was formulated, based on a typical light water reactor reload problem with a few simplifications assumed, in order to allow formulation of the reload strategy into a relatively small number of rules. A computer run of the problem was performed with a VAX-780 machine. A set of 312 solutions was generated in -- 20 min of execution time. Testing of a few arbitrarily chosen configurations demonstrated reasonably good performance for the computer-generated solutions. A computerized generator of reload configurations may be used for the fast generation or modification of reload patterns and as a tool for the formulation, tuning, and testing of the heuristic knowledge rules used by an ''expert'' fuel manager
Butail, Sachit; Polverino, Giovanni; Phamduy, Paul; Del Sette, Fausto; Porfiri, Maurizio
2014-03-01
We explore fish-robot interactions in a comprehensive set of experiments designed to highlight the effects of speed and configuration of bioinspired robots on live zebrafish. The robot design and movement is inspired by salient features of attraction in zebrafish and includes enhanced coloration, aspect ratio of a fertile female, and carangiform/subcarangiformlocomotion. The robots are autonomously controlled to swim in circular trajectories in the presence of live fish. Our results indicate that robot configuration significantly affects both the fish distance to the robots and the time spent near them.
International Nuclear Information System (INIS)
Olsen, Jeppe
2014-01-01
A novel algorithm is introduced for the transformation of wave functions between the bases of Slater determinants (SD) and configuration state functions (CSF) in the genealogical coupling scheme. By modifying the expansion coefficients as each electron is spin-coupled, rather than performing a single many-electron transformation, the large transformation matrix that plagues previous approaches is avoided and the required number of operations is drastically reduced. As an example of the efficiency of the algorithm, the transformation for a configuration with 30 unpaired electrons and singlet spin is discussed. For this case, the 10 × 10 6 coefficients in the CSF basis is obtained from the 150 × 10 6 coefficients in the SD basis in 1 min, which should be compared with the seven years that the previously employed method is estimated to require
Photon detector configured to employ the Gunn effect and method of use
Cich, Michael J
2015-03-17
Embodiments disclosed herein relate to photon detectors configured to employ the Gunn effect for detecting high-energy photons (e.g., x-rays and gamma rays) and methods of use. In an embodiment, a photon detector for detecting high-energy photons is disclosed. The photon detector includes a p-i-n semiconductor diode having a p-type semiconductor region, an n-type semiconductor region, and a compensated i-region disposed between the p-type semiconductor region and the n-type semiconductor region. The compensated i-region and has a width of about 100 .mu.m to about 400 .mu.m and is configured to exhibit the Gunn effect when the p-i-n semiconductor diode is forward biased a sufficient amount. The compensated i-region is doped to include a free carrier concentration of less than about 10.sup.10 cm.sup.-3.
Second-order two-scale method for bending behaviors of composite plate with periodic configuration
International Nuclear Information System (INIS)
Zhu Guoqing; Cui Junzhi
2010-01-01
In this paper, the second-order two-scale analysis method for bending behaviors of the plate made from composites with 3-D periodic configuration is presented by means of construction way. It can capture the microscopic 3-D mechanics behaviors caused from 3-D micro-structures. First, directly starting from the 3-D elastic plate model of composite materials with 3-D periodic configuration, three cell models are defined, and correspondingly the three classes of cell functions only defined on 3 normalized cells are constructed. And then, the effective homogenization parameters of composites are calculated from those local functions, it leads to a 2-D homogenized laminar plate problem. Next, to solve it the homogenization solution is obtained. Finally, the second-order two-scale solution is constructed from the micro-cell functions and the homogenization solution.
Chen, Jia; An, Chunsheng; Chen, Hong
2018-02-01
We investigate mixing of the lowest-lying qqq configurations with JP = 1/2- caused by the hyperfine interactions between quarks mediated by Goldstone Boson Exchange, One Gluon Exchange, and both Goldstone Boson and One Gluon exchange, respectively. The first orbitally excited nucleon, Σ, Λ and Ξ states are considered. Contributions of both the contact term and tensor term are taken into account. Our numerical results show that mixing of the studied configurations in the two employed hyperfine interaction models are very different. Therefore, the present results, which should affect the strong and electromagnetic decays of baryon resonances, may be used to examine the present employed hyperfine interaction models. Supported by National Natural Science Foundation of China (11675131,11645002), Chongqing Natural Science Foundation (cstc2015jcyjA00032) and Fundamental Research Funds for the Central Universities (SWU115020)
Saitow, Masaaki; Kurashige, Yuki; Yanai, Takeshi
2013-07-28
We report development of the multireference configuration interaction (MRCI) method that can use active space scalable to much larger size references than has previously been possible. The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry offers the ability to describe static correlation in a large active space. The present MRCI method provides a critical correction to the DMRG reference by including high-level dynamic correlation through the CI treatment. When the DMRG and MRCI theories are combined (DMRG-MRCI), the full internal contraction of the reference in the MRCI ansatz, including contraction of semi-internal states, plays a central role. However, it is thought to involve formidable complexity because of the presence of the five-particle rank reduced-density matrix (RDM) in the Hamiltonian matrix elements. To address this complexity, we express the Hamiltonian matrix using commutators, which allows the five-particle rank RDM to be canceled out without any approximation. Then we introduce an approximation to the four-particle rank RDM by using a cumulant reconstruction from lower-particle rank RDMs. A computer-aided approach is employed to derive the exceedingly complex equations of the MRCI in tensor-contracted form and to implement them into an efficient parallel computer code. This approach extends to the size-consistency-corrected variants of MRCI, such as the MRCI+Q, MR-ACPF, and MR-AQCC methods. We demonstrate the capability of the DMRG-MRCI method in several benchmark applications, including the evaluation of single-triplet gap of free-base porphyrin using 24 active orbitals.
International Nuclear Information System (INIS)
Morcos, A.; Taylor, H. S.
1989-01-01
This paper will briefly discuss the reason for and content of configuration management both for new plants and, when adapted, for older plants. It will then address three types of activities a utility may undertake as part of a nuclear CAM program and with which Sargent and Leyden has been actively involved. The first activity is a methodology for preparing design-basis documentation. The second is the identification of essential data required to be kept by the utility in support of the operation of a nuclear plant. The third activity is a computerized classification system of plant components, allowing ready identification of plant functional and physical characteristics. Plant configuration documentation describes plant components, the ways they arranged to interact, and the ways they are enabled to interact. Configuration management, on the other hand, is more than the control of such documentation. It is a dynamic process for ensuring that a plant configuration meets all relevant requirements for safety and economy, even while the configuration changes and even while the requirements change. Configuration management for a nuclear plant is so complex that it must be implemented in phases and modules. It takes advantage of and integrates existing programs. Managing complexity and streamlining the change process become important additional objectives of configuration management. The example activities fulfill essential goals of an overall CAM program: definition of design baseline, definition of essential plant data, and classification of plant components
International Nuclear Information System (INIS)
Sergeev, V.A.; Malkov, M.; Mursula, K.
1993-01-01
This paper describes tests done on one model system for studying the magnetic field in the magneotail, called the isotropic boundary algorithm method. The tail field lines map into the ionosphere, and there have been two direct methods applied to study tail fields, one a global model, and the other a local model. The global models are so broad in scope that they have a hard time dealing with specific field configurations at some time and some location. Local models rely upon field measurements being simultaneously available over a large region of space to study simultaneously the field configurations. In general this is either very fortuitous or very expensive. The isotropic boundary algorithm method relys upon measuring energetic particles, here protons with energies greater than 30 keV, in the isotropic boundary at low altitudes and interpreting them as representing the boundary between stochastic and adiabatic particle motion regions in the equatorial tail current sheet. The authors have correlated particle measurements by NOAA spacecraft to study the isotropic boundary, with magnetic measurements of tail magnetic fields by the geostationary GOES 2 spacecraft. Positive correlations are observed
Jamaluddin; Prasetyawati Umar, Emi
2018-02-01
One of measurement methods to investigate the condition of the subsurface is by using geoelectric method. This research uses wenner-Schlumberger arrays configuration geoelectrical method which is mapping resistivity that is commonly known as profiling (2D) in order to identify the lateral and vertical anomaly of material resistivity. 2D resistivity cross section is obtained from the result of data- processing on software Res2Dinv. The data were obtained along 70 m using Wenner-Schlumberger configuration with 5 m spaced electrode. The approximated value of resistivity obtained from the data processing ranged from 1000-1548 Ωm and with the iteration error 87.9%. Based on the geological map of Ujung Pandang sheet, the location of the research is an alluvium and coastal precipitation area with grain in forms of gravel, sand, clay, mud, and coral limestone. Thus, by observing and analyzing the variety of the resistivity cross-section from the inversion data, there are areas (a) showing resistivity values ranged from 0.1-0.2 Ωm which is estimated to be salt water intrusion based on the resistivity table of Earth materials, and region (b) which is a mixture of sand and clay material with the range of resistivity values between 1-1000 μm.
Wigner method dynamics in the interaction picture
DEFF Research Database (Denmark)
Møller, Klaus Braagaard; Dahl, Jens Peder; Henriksen, Niels Engholm
1994-01-01
that the dynamics of the interaction picture Wigner function is solved by running a swarm of trajectories in the classical interaction picture introduced previously in the literature. Solving the Wigner method dynamics of collision processes in the interaction picture ensures that the calculated transition......The possibility of introducing an interaction picture in the semiclassical Wigner method is investigated. This is done with an interaction Picture description of the density operator dynamics as starting point. We show that the dynamics of the density operator dynamics as starting point. We show...... probabilities are unambiguous even when the asymptotic potentials are anharmonic. An application of the interaction picture Wigner method to a Morse oscillator interacting with a laser field is presented. The calculated transition probabilities are in good agreement with results obtained by a numerical...
Contreras, José
2015-01-01
In this paper I describe classroom experiences with pre-service secondary mathematics teachers (PSMTs) investigating and extending patterns embedded in the Pythagorean configuration. This geometric figure is a fruitful source of mathematical tasks to help students, including PSMTs, further develop habits of mind such as visualization,…
International Nuclear Information System (INIS)
Gilles, D; Busquet, M; Gilleron, F; Pain, J-C; Klapisch, M
2016-01-01
We have recently shown that iron and nickel open M-shell opacity spectra, up to Δn = 2 are very sensitive to Configuration Interaction (CI) treatments at temperature around 15 eV and for various densities. To do so we had compared extensive CI calculations obtained with two opacity codes HULLAC-v9 and SCO-RCG. In this work we extend these comparisons to a first evaluation of CI effects on Rosseland and Planck means. (paper)
Auto-Mapping and Configuration Method of IEC 61850 Information Model Based on OPC UA
Directory of Open Access Journals (Sweden)
In-Jae Shin
2016-11-01
Full Text Available The open-platform communication (OPC unified architecture (UA (IEC62541 is introduced as a key technology for realizing a variety of smart grid (SG use cases enabling relevant automation and control tasks. The OPC UA can expand interoperability between power systems. The top-level SG management platform needs independent middleware to transparently manage the power information technology (IT systems, including the IEC 61850. To expand interoperability between the power system for a large number of stakeholders and various standards, this paper focuses on the IEC 61850 for the digital substation. In this paper, we propose the interconnection method to integrate communication with OPC UA and convert OPC UA AddressSpace using system configuration description language (SCL of IEC 61850. We implemented the mapping process for the verification of the interconnection method. The interconnection method in this paper can expand interoperability between power systems for OPC UA integration for various data structures in the smart grid.
International Nuclear Information System (INIS)
Tourniaire, B.; Spindler, B.
2005-01-01
The frame of this work is the validation of the TOLBIAC-ICB code which is devoted to the simulation of Molten Core-Concrete Interaction (MCCI) for reactor safety analysis. Attention focuses here on the validation of TOLBIAC-ICB in configurations expected to be representative of the long term phase of MCCI i.e. during an interaction between an oxide/metal stratified corium melt and a concrete structure. Up to now the BETA tests performed at the Forschungszentrum Karlsruhe (FzK) are the only tests available to study such kind of interaction. The BETA tests are first described and the operating conditions are reminded. The TOLBIAC-ICB code is then briefly described, with emphasis on the models used for stratified configurations. The results of the simulations are discussed. A sensitivity study is also performed with the power generated in the oxide layer instead of the metal layer as in the test. This last calculation shows that the large axial ablation observed in the tests is probably due to the peculiar configuration of the test with input power in the bottom metal layer. Since in the reactor case the residual power would be mainly concentrated in the upper oxide layer, the conclusions of the BETA tests for the reactor applications, in term of axial ablation, must be derived with caution. (author)
International Nuclear Information System (INIS)
Robin, Caroline
2014-01-01
This thesis project takes part in the development of the multiparticle-multi-hole configuration mixing method aiming to describe the structure of atomic nuclei. Based on a double variational principle, this approach allows to determine the expansion coefficients of the wave function and the single-particle states at the same time. In this work we apply for the first time the fully self-consistent formalism of the mp-mh method to the description of a few p- and sd-shell nuclei, using the D1S Gogny interaction. A first study of the 12 C nucleus is performed in order to test the doubly iterative convergence procedure when different types of truncation criteria are applied to select the many-body configurations included in the wave-function. A detailed analysis of the effect caused by the orbital optimization is conducted. In particular, its impact on the one-body density and on the fragmentation of the ground state wave function is analyzed. A systematic study of sd-shell nuclei is then performed. A careful analysis of the correlation content of the ground state is first conducted and observables quantities such as binding and separation energies, as well as charge radii are calculated and compared to experimental data. Satisfactory results are found. Spectroscopic properties are also studied. Excitation energies of low-lying states are found in very good agreement with experiment, and the study of magnetic dipole features are also satisfactory. Calculation of electric quadrupole properties, and in particular transition probabilities B(E2), however reveal a clear lack of collectivity of the wave function, due to the reduced valence space used to select the many-body configurations. Although the renormalization of orbitals leads to an important fragmentation of the ground state wave function, only little effect is observed on B(E2) probabilities. A tentative explanation is given. Finally, the structure description of nuclei provided by the multiparticle
International Nuclear Information System (INIS)
Kucas, S.; Jonauskas, V.; Karazija, R.
1997-01-01
For pt.III see ibid., vol.52, p.639, 1995. Changes of the moments of atomic spectrum due to configuration interaction (CI), the CI strength, the average shift of the energy of a level due to its interaction with all levels of distant configuration and other global characteristics of CI effects in atoms are systematised and their expressions presented. The results of the calculation of those characteristics for the energy level spectra of the 3s3p 3 + 3s 2 3p3d configurations in Si isoelectronic series, 3p 5 3d N + 3p 6 3d N-2 4p + 3p 6 3d N-2 4f (N = 5, 6, 7, 8) in Cr, Mn, Fe and Co isoelectronic series, ns 2 np N + np N+2 at n = 2 - 5 and N = 2 - 4 in neutral atoms as well as for the characteristic emission spectra corresponding to the 3p 5 3d 9 + 3d 7 4p → 3d 8 transitions as well as for the Auger M 4.3 N 1 N 2.3 spectra in Kr and N 4.5 O 1 O 2.3 in Xe are given and compared with the same characteristics of the more complete experimental spectra. (orig.)
A Method for Model Checking Feature Interactions
DEFF Research Database (Denmark)
Pedersen, Thomas; Le Guilly, Thibaut; Ravn, Anders Peter
2015-01-01
This paper presents a method to check for feature interactions in a system assembled from independently developed concurrent processes as found in many reactive systems. The method combines and refines existing definitions and adds a set of activities. The activities describe how to populate the ...... the definitions with models to ensure that all interactions are captured. The method is illustrated on a home automation example with model checking as analysis tool. In particular, the modelling formalism is timed automata and the analysis uses UPPAAL to find interactions....
Nanomechanics modeling of carbon nanotubes interacting with surfaces in various configurations
Wu, Yu-Chiao
Carbon nanotubes (CNTs) have been widely used as potential components in reported nanoelectromechanical (NEM) devices due to their excellent mechanical and electrical properties. This thesis models the experiments by the continuum mechanics in two distinct scenarios. In the first situation, measurements are made of CNT configurations after manipulations. Modeling is then used to determine the interfacial properties during the manipulation which led to the observed configuration. This technique is used to determine the shear stress between a SWNT bundle and other materials. During manipulation, a SWNT bundle slipped on two micro-cantilevers. According to the slack due to the slippage after testing and the device configuration, the shear stress between a SWNT bundle and other materials can be determined. In another model, the work of adhesion was determined on two accidentally fabricated devices. Through the configuration of two SWNT adhered bundles and the force-distance curves measured by an atomic force microscope (AFM), modeling was used to determine the work of adhesion between two bundles and the shear stress at the SWNT-substrate interface. In the second situation, modeling is used in a more traditional fashion to make theoretical predictions as to how a device will operate. Using this technique, the actuation mechanism of a single-trench SWNT-based switch was investigated. During the actuation, the deflection-induced tension causes the SWNT bundle to slip on both platforms and to be partially peeled from two side recessed electrodes. These effects produce a slack which reduces the threshold voltages subsequent to the first actuation. The result shows excellent agreement between the theory and the measurement. Furthermore, the operation of a double-trenched SWNT-based switch was investigated. A slack is produced in the 1st actuated trench region by the slip and peeling effects. This slack reduces the 2nd actuation voltage in the neighbor trench. Finally, the
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.
International Nuclear Information System (INIS)
Wang Jie-Min; Liu Qiang
2013-01-01
The potential energy curves (PECs) of four electronic states (X 1 Σ g + , e 3 Δ u , a 3 Σ u − , and d 3 Π g ) of an As 2 molecule are investigated employing the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent aug-cc-pV5Z basis set. The effect on PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to employ the second-order Douglas-Kroll Hamiltonian approximation. The correction is made at the level of a cc-pV5Z basis set. The PECs of the electronic states involved are extrapolated to the complete basis set limit. With the PECs, the spectroscopic parameters (T e , R e , ω e , ω e x e , ω e y e , α e , β e , γ e , and B e ) of these electronic states are determined and compared in detail with those reported in the literature. Excellent agreement is found between the present results and the experimental data. The first 40 vibrational states are studied for each electronic state when the rotational quantum number J equals zero. In addition, the vibrational levels, inertial rotation and centrifugal distortion constants of d 3 Π g electronic state are reported which are in excellent agreement with the available measurements. Comparison with the experimental data shows that the present results are both reliable and accurate. (atomic and molecular physics)
Tian, L.; Shu, A. P.; Huang, L.
2017-12-01
Along with accelerating in Chinese urbanization, a increasing number of urban construction projects have been built, which cause the growth of impervious surface ratio in cities. Large areas of impervious surface hinders city normal natural water cycles, increases surface runoff coefficient, brings flood peak forward, and increases risk of flooding . Therefore, with the view of reducing risk of urban waterlogging disaster, improving water resource cyclic utilization, and maximizing recovery of urban eco-hydrological process, China begins to promote Sponge city construction using LID as core idea. The paper take five kinds of collecting and utilization rainwater measure as research example, analysis their characteristic ,take investment cost, economic benefit and enviromental benefit as principle of assessment. The weight of the evaluation criterion are gained by entropy method. The final evaluation of urban stormwater measures configuration mode based on the low impact development with PROMETHEE method . The sensitivity of evaluation criterion are analysised by GAIA. Finally, the examples are given to explain the feasibility . The result shows that comprehensive benefit of the mode containing green roof, permeable pavement, Sunken green space and rainwater harvesting tank is the highest. It turn out that reasonable and various types rainwater measures and high land utilization is significant for increasing the its comprehensive efficiency. Besides, the environmental benefit of urban rainwater measures is significantly greater than the economic benefit. There is a positive correlation between plant significantly greater than the economic benefit. There is a positive correlation between plant shallow groove, sunken green space and comprehensive benefit of rainwater measure. Because they can effectively removes water pollutants in stormwater. The studies not only have a great significance in optimizing configuration mode of urban rainwater measures, but also push
Directory of Open Access Journals (Sweden)
Ridwana Rifan
2018-01-01
The results of this study indicate that: (1 the relationship of spatial configuration to social interaction level in Jatinegara Barat flats can be positive or negative. (2 Positive relationships are found on the1st and 2ndfloor areas. High configuration values with high interaction levels are found in shared spaces on the 1st and 2nd floors with characteristics such as open space, large space, and availability of interaction supporting elements, while low configuration values with low interaction levels are found in more confined spaces such as private spaces and narrow corridors. (3 Negative relationships are found in the corridor and shared space in front of the elevator on each typical floors. Shared space in front of the elevator that has high spatial configuration value with large area show a low level of social interaction. While corridor with lower configuration value with the narrow area but have supporting elements such as chairs, mats, and shops have a higher level of social interaction. (4 This study shows that in the case of the relationship between spatial configuration and social interaction, availability of interaction supporting elements has greater influence rather than any other spatial factors.
International Nuclear Information System (INIS)
Schuerrer, F.
1980-01-01
For characterizing heterogene configurations of pebble-bed reactors the fine structure of the flux distribution as well as the determination of the macroscopic neutronphysical quantities are of interest. When calculating system parameters of Wigner-Seitz-cells the usual codes for neutron spectra calculation always neglect the modulation of the neutron flux by the influence of neighbouring spheres. To judge the error arising from that procedure it is necessary to determinate the flux distribution in the surrounding of a spherical fuel element. In the present paper an approximation method to calculate the flux distribution in the two-sphere model is developed. This method is based on the exactly solvable problem of the flux determination of a point source of neutrons in an infinite medium, which contains a spherical perturbation zone eccentric to the point source. An iteration method allows by superposing secondary fields and alternately satisfying the conditions of continuity on the surface of each of the two fuel elements to advance to continually improving approximations. (orig.) 891 RW/orig. 892 CKA [de
Generalization of the Numerov method for solution of N-d breakup problem in configuration space
International Nuclear Information System (INIS)
Suslov, V.M.; Vlahovic, B.
2004-01-01
A new computational method for solving the configuration-space Faddeev equations for three-nucleon systems has been developed. This method is based on the spline decomposition in the angular variable and a generalization of the Numerov method for the hyperradius. The s-wave calculations of the inelasticity and phase shift as well as breakup amplitudes for n-d and p-d breakup scatterings for lab energies 14.1 and 42.0 MeV were performed with the Malfliet-Tjon I-III potential. In the case of n-d breakup scattering the results are in good agreement with those of the benchmark solution [J. L. Friar, B. F. Gibson, G. Berthold, W. Gloeckle, Th. Cornelius, H. Witala, J. Haidenbauer, Y. Koike, G. L. Payne, J. A. Tjon, and W. M. Kloet, Phys. Rev. C 42, 1838 (1990); J. L. Friar, G. L. Payne, W. Gloeckle, D. Hueber, and H. Witala, Phys. Rev. C 51, 2356 (1995)]. In the case of p-d quartet breakup scattering disagreement for the inelasticities reaches up to 6% as compared with those of the Pisa group [A. Kievsky, M. Viviani, and S. Rosati, Phys. Rev. C 64, 024002 (2001)]. The calculated p-d amplitudes fulfill the optical theorem with a good precision
Blanchette, Judith
2012-01-01
The purpose of this empirical study was to determine the extent to which three different objective analytical methods--sequence analysis, surface cohesion analysis, and lexical cohesion analysis--can most accurately identify specific characteristics of online interaction. Statistically significant differences were found in all points of…
Bock, Jens J; Bailly, Jacqueline; Fuhrmann, Robert A
2009-06-01
The aim of this study was to compare the fracture load of different joints made by conventional brazing, tungston inert gas (TIG) and laser welding. Six standardized joining configurations of spring hard quality orthodontic wire were investigated: end-to-end, round, cross, 3 mm length, 9 mm length and 6.5 mm to orthodontic band. The joints were made by five different methods: brazing with universal silver solder, two TIG and two laser welding devices. The fracture loads were measured with a universal testing machine (Zwick 005). Data were analysed with the Mann-Whitney-Wilcoxon and Kruskal-Wallis tests. The significance level was set at Pwelding (Pwelding (826 N). No differences between the various TIG or laser welding devices were demonstrated, although it was not possible to join an orthodontic wire to an orthodontic band using TIG welding. For orthodontic purposes laser and TIG welding are solder free alternatives. TIG welding and laser welding showed similar results. The laser technique is an expensive, but sophisticated and simple method.
Directory of Open Access Journals (Sweden)
Neculai Curteanu
2012-05-01
Full Text Available This paper extends the experience of parsing other five, sensibly different, Romanian, French, and German largest dictionaries, to \\textbf{\\textit{DMLRL}} (Dictionary of Modern Literary Russian Language [18], using the optimal and portable parsing method of SCD (Segmentation-Cohesion-Dependency configurations [7], [11], [15]. The purpose of the present paper is to elaborate the lexicographic modeling of \\textbf{\\textit{DMLRL}}, which necessarily precedes the sense tree parsing dictionary entries. The following \\textbf{\\textit{three}} SCD configurations are described: the \\textbf{\\textit{first one}} has to separate the lexicographic segments in a \\textbf{\\textit{DMLRL}} entry, the \\textbf{\\textit{second}} SCD-configuration concentrates on the SCD marker classes and their hypergraph hierarchy for \\textbf{\\textit{DMLRL}} primary and secondary senses, while the \\textbf{\\textit{third}} SCD configuration hands down the same modeling process to the atomic sense definitions and their examples-to-definitions. The dependency hypergraph of the third SCD configuration, interconnected to the one of the second SCD configuration, is specified completely at the atomic sense level for the first time, exceeding the SCD configuration modeling for other five dictionaries [15], [14]. Numerous examples from \\textbf{\\textit{DMLRL}} and comparison to \\textbf{\\textit{DLR-DAR}} Romanian thesaurus-dictionary support the proposed \\textbf{\\textit{DMLRL}} lexicographic modeling.
Closser, Kristina Danielle
This thesis presents new developments in excited state electronic structure theory. Contrasted with the ground state, the electronically excited states of atoms and molecules often are unstable and have short lifetimes, exhibit a greater diversity of character and are generally less well understood. The very unusual excited states of helium clusters motivated much of this work. These clusters consist of large numbers of atoms (experimentally 103--109 atoms) and bands of nearly degenerate excited states. For an isolated atom the lowest energy excitation energies are from 1s → 2s and 1s → 2 p transitions, and in clusters describing the lowest energy band minimally requires four states per atom. In the ground state the clusters are weakly bound by van der Waals interactions, however in the excited state they can form well-defined covalent bonds. The computational cost of quantum chemical calculations rapidly becomes prohibitive as the size of the systems increase. Standard excited-state methods such as configuration interaction singles (CIS) and time-dependent density functional theory (TD-DFT) can be used with ≈100 atoms, and are optimized to treat only a few states. Thus, one of our primary aims is to develop a method which can treat these large systems with large numbers of nearly degenerate excited states. Additionally, excited states are generally formed far from their equilibrium structures. Vertical excitations from the ground state induce dynamics in the excited states. Thus, another focus of this work is to explore the results of these forces and the fate of the excited states. Very little was known about helium cluster excited states when this work began, thus we first investigated the excitations in small helium clusters consisting of 7 or 25 atoms using CIS. The character of these excited states was determined using attachment/detachment density analysis and we found that in the n = 2 manifold the excitations could generally be interpreted as
International Nuclear Information System (INIS)
Palmer, Michael H.; Ridley, Trevor; Hoffmann, Søren Vrønning; Jones, Nykola C.; Coreno, Marcello; Simone, Monica de; Grazioli, Cesare; Biczysko, Malgorzata; Baiardi, Alberto
2015-01-01
New valence electron photoelectron spectra of iodobenzene obtained using synchrotron radiation have been recorded. Ionization energies (IEs) determined using multi-configuration SCF calculation (MCSCF) procedures confirmed the adiabatic IE order as: X 2 B 1
Interactive ultrasonic field simulations for complex non-destructive testing configurations
International Nuclear Information System (INIS)
Chouh, Hamza
2016-01-01
In order to fulfill increasing reliability and safety requirements, non-destructive testing techniques are constantly evolving and so does their complexity. Consequently, simulation is an essential part of their design. We developed a tool for the simulation of the ultrasonic field radiated by any planar probes into non-destructive testing configurations involving meshed geometries without prominent edges, isotropic and anisotropic, homogeneous and heterogeneous materials, and wave trajectories that can include reflections and transmissions. We approximate the ultrasonic wave fronts by using polynomial interpolators that are local to ultrasonic ray pencils. They are obtained using a surface research algorithm based on pencil tracing and successive subdivisions. Their interpolators enable the computation of the necessary quantities for the impulse responses on each point of a sampling of the transducer surface that fulfills the Shannon criterion. By doing so, we can compute a global impulse response which, when convolved with the excitation signal of the transducer, results in the ultrasonic field. The usage of task parallelism and of SIMD instructions on the most computationally expensive steps yields an important performance boost. Finally, we developed a tool for progressive visualization of field images. It benefits from an image reconstruction technique and schedules field computations in order to accelerate convergence towards the final image. (author) [fr
Harris, Scott H.; Johnson, Joel A.; Neiswanger, Jeffery R.; Twitchell, Kevin E.
2004-03-09
The present invention includes systems configured to distribute a telephone call, communication systems, communication methods and methods of routing a telephone call to a customer service representative. In one embodiment of the invention, a system configured to distribute a telephone call within a network includes a distributor adapted to connect with a telephone system, the distributor being configured to connect a telephone call using the telephone system and output the telephone call and associated data of the telephone call; and a plurality of customer service representative terminals connected with the distributor and a selected customer service representative terminal being configured to receive the telephone call and the associated data, the distributor and the selected customer service representative terminal being configured to synchronize, application of the telephone call and associated data from the distributor to the selected customer service representative terminal.
A parallel optimization method for product configuration and supplier selection based on interval
Zheng, Jian; Zhang, Meng; Li, Guoxi
2017-06-01
In the process of design and manufacturing, product configuration is an important way of product development, and supplier selection is an essential component of supply chain management. To reduce the risk of procurement and maximize the profits of enterprises, this study proposes to combine the product configuration and supplier selection, and express the multiple uncertainties as interval numbers. An integrated optimization model of interval product configuration and supplier selection was established, and NSGA-II was put forward to locate the Pareto-optimal solutions to the interval multiobjective optimization model.
The Use of Modelling Methods for Product Configuration in Industrial Applications
DEFF Research Database (Denmark)
Hvam, Lars; Bonev, Martin; Haug, Anders
2014-01-01
reported. This article investigates the challenge on how industrial companies model their product CSs. The study is based on interviews of 18 industrial companies using CSs for configuring customer-tailored products. It investigates the relationship between using a structured modelling technique...... for modelling product families relative to less or no formal approaches. Furthermore, the study explores the specific characteristics of configuration set-ups with respect to size and complexity and their effect on product variant management and availability of product knowledge in organizations. The results......Developing product configuration system (CS) requires extracting and representing domain expert knowledge in appropriate product models. As acknowledged by researchers, this is often one of the most challenging activities in configuration projects, where only little empirical insights have yet been...
Configuration Method Design for Reconfigurable Manufacturing System with the aid of Plant Simulation
DEFF Research Database (Denmark)
Li, Yang; Zhang, Shuai; Bilberg, Arne
2014-01-01
A new Reconfigurable Manufacturing System structure has been recently designed by a large consumer goods manufacturer in Europe, aiming to balance the performance of productivity and flexibility. This article shows an exploratory research on the (re)configuration procedure of the new RMS structure....... Following the procedure which is designed in this paper, the (re)configuration of RMS can be managed as part of the daily operation with the help of computer simulation. Keywords: Plant Simulation, Tecnomatix, Reconfigurable Manufacturing System, modular manufacturing....
Conservative numerical methods for solitary wave interactions
Energy Technology Data Exchange (ETDEWEB)
Duran, A; Lopez-Marcos, M A [Departamento de Matematica Aplicada y Computacion, Facultad de Ciencias, Universidad de Valladolid, Paseo del Prado de la Magdalena s/n, 47005 Valladolid (Spain)
2003-07-18
The purpose of this paper is to show the advantages that represent the use of numerical methods that preserve invariant quantities in the study of solitary wave interactions for the regularized long wave equation. It is shown that the so-called conservative methods are more appropriate to study the phenomenon and provide a dynamic point of view that allows us to estimate the changes in the parameters of the solitary waves after the collision.
Interactive ultrasonic field simulations for complex non-destructive testing configurations
International Nuclear Information System (INIS)
Bhatia, Navnina
2016-01-01
Cone tomography is a well established inspection technique for industrial inspection purposes. The generation of scattering noise is inherent to the physical phenomena involved, and occurs both inside the material and the detector. This leads to the apparition of various blurring effects in 2D projections and to reconstruction errors when this effect is not properly taken into account. This works proposes an evolution of the scattering kernel superposition method, aiming at correcting these scattering effect directly in the 2D projections, before the reconstruction process. It consists in fitting analytical kernels that are used to generate realistic scattering contributions, which are in turn subtracted from the 2D projections. The proposed method has been tested using experimental data in cases involving complex materials and different levels of energy. Finally, a joint use of simulated and experimental data is described in the last chapter, in order to enhance the scattering kernels estimation. (author) [fr
Two-electron states of a group-V donor in silicon from atomistic full configuration interactions
Tankasala, Archana; Salfi, Joseph; Bocquel, Juanita; Voisin, Benoit; Usman, Muhammad; Klimeck, Gerhard; Simmons, Michelle Y.; Hollenberg, Lloyd C. L.; Rogge, Sven; Rahman, Rajib
2018-05-01
Two-electron states bound to donors in silicon are important for both two-qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multielectron exchange and correlation effects taking into account the full band structure of silicon and the atomic-scale granularity of a nanoscale device. Excited s -like states of A1 symmetry are found to strongly influence the charging energy of a negative donor center. We apply the technique on subsurface dopants subjected to gate electric fields and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits.
Laser systems configured to output a spectrally-consolidated laser beam and related methods
Koplow, Jeffrey P [San Ramon, CA
2012-01-10
A laser apparatus includes a plurality of pumps each of which is configured to emit a corresponding pump laser beam having a unique peak wavelength. The laser apparatus includes a spectral beam combiner configured to combine the corresponding pump laser beams into a substantially spatially-coherent pump laser beam having a pump spectrum that includes the unique peak wavelengths, and first and second selectively reflective elements spaced from each other to define a lasing cavity including a lasing medium therein. The lasing medium generates a plurality of gain spectra responsive to absorbing the pump laser beam. Each gain spectrum corresponds to a respective one of the unique peak wavelengths of the substantially spatially-coherent pump laser beam and partially overlaps with all other ones of the gain spectra. The reflective elements are configured to promote emission of a laser beam from the lasing medium with a peak wavelength common to each gain spectrum.
International Nuclear Information System (INIS)
Krönke, Sven; Cao, Lushuai; Schmelcher, Peter; Vendrell, Oriol
2013-01-01
We develop and apply the multi-layer multi-configuration time-dependent Hartree method for bosons, which represents an ab initio method for investigating the non-equilibrium quantum dynamics of multi-species bosonic systems. Its multi-layer feature allows for tailoring the wave function ansatz to describe intra- and inter-species correlations accurately and efficiently. To demonstrate the beneficial scaling and efficiency of the method, we explored the correlated tunneling dynamics of two species with repulsive intra- and inter-species interactions, to which a third species with vanishing intra-species interaction was weakly coupled. The population imbalances of the first two species can feature a temporal equilibration and their time evolution significantly depends on the coupling to the third species. Bosons of the first and second species exhibit a bunching tendency, whose strength can be influenced by their coupling to the third species. (paper)
Systems and methods for direct thermal receivers using near blackbody configurations
Energy Technology Data Exchange (ETDEWEB)
Wagner, Michael; Ma, Zhiwen; Martinek, Janna; Neises, Ty; Turchi, Craig
2018-04-17
An aspect of the present disclosure is a receiver for receiving radiation from a heliostat array that includes at least one external panel configured to form an internal cavity and an open face. The open face is positioned substantially perpendicular to a longitudinal axis and forms an entrance to the internal cavity. The receiver also includes at least one internal panel positioned within the cavity and aligned substantially parallel to the longitudinal axis, and the at least one internal panel includes at least one channel configured to distribute a heat transfer medium.
Zilz, D. E.
1985-01-01
A wind tunnel model of a supersonic V/STOL fighter configuration has been tested to measure the aerodynamic interaction effects which can result from geometrically close-coupled propulsion system/airframe components. The approach was to configure the model to represent two different test techniques. One was a conventional test technique composed of two test modes. In the Flow-Through mode, absolute configuration aerodynamics are measured, including inlet/airframe interactions. In the Jet-Effects mode, incremental nozzle/airframe interactions are measured. The other test technique is a propulsion simulator approach, where a sub-scale, externally powered engine is mounted in the model. This allows proper measurement of inlet/airframe and nozzle/airframe interactions simultaneously. This is Volume 2 of 2: Wind Tunnel Test Force and Moment Data Report.
Brooke, D.; Vondrasek, D. V.
1978-01-01
The aerodynamic influence coefficients calculated using an existing linear theory program were used to modify the pressures calculated using impact theory. Application of the combined approach to several wing-alone configurations shows that the combined approach gives improved predictions of the local pressure and loadings over either linear theory alone or impact theory alone. The approach not only removes most of the short-comings of the individual methods, as applied in the Mach 4 to 8 range, but also provides the basis for an inverse design procedure applicable to high speed configurations.
A method for designing configurations of nested monitoring wells near landfills
Hudak, Paul F.
A method was devised for designing configurations of monitoring wells, consisting of vertically nested intakes in boreholes. The network-design method involves analyzing a subset of potential contaminant plumes emerging from the downgradient margin of a landfill. Plume widths are evaluated along selected equipotential lines and compared to the lengths of those lines. The method was applied to a 32-ha solid-waste landfill in Tarrant County, Texas, USA. Sixtynine potential source nodes were considered. A 15-borehole network devised by the method registered 93 detections in total, detecting all 69 model-generated plumes by at least one borehole. Based on an enumeration procedure, a minimum of 10 boreholes was needed to detect all of the model-generated plumes. However, the less conservative 10-borehole network had little capability for backup detection. An existing monitoring network of seven downgradient wells detected only 38 model-generated plumes. Results of this study illustrate a practical need for structured approaches to designing detection-based groundwater-monitoring configurations. Résumé Une méthode a été développée pour fournir les caractéristiques de puits de surveillance, avec des points de prélèvements superposés en forage. La méthode de réalisation du réseau s'appuie sur l'analyse d'un ensemble de panaches de pollution potentiels provenant du bord en aval d'une décharge. Les largeurs de panache sont estimées le long d'isopièzes sélectionnées et sont comparées à leur longueur. Cette méthode a été appliquée à une décharge de déchets solides couvrant 32ha, dans le canton de Tarrant (Texas, Etats-Unis). 69 noeuds de source potentielle de pollution ont été pris en compte. Un réseau de 15 forages, défini par la méthode, a enregistré au total 93 alarmes, détectant les 69 panaches simulés dans au moins un forage. Une procédure de dénombrement précise qu'un minimum de 10 forages est nécessaire pour détecter tous les
Chiao, Chuan-Chin; Chubb, Charles; Hanlon, Roger T
2007-07-01
Disruptive body coloration is a primary camouflage tactic of cuttlefish. Because rapid changeable coloration of cephalopods is guided visually, we can present different visual backgrounds (e.g., computer-generated, two-dimensional prints) and video record the animal's response by describing and grading its body pattern. We showed previously that strength of cuttlefish disruptive patterning depends on the size, contrast, and density of discrete light elements on a homogeneous dark background. Here we report five experiments on the interactions of these and other features. Results show that Weber contrast of light background elements is--in combination with element size--a powerful determinant of disruptive response strength. Furthermore, the strength of disruptive patterning decreases with increasing mean substrate intensity (with other factors held constant). Interestingly, when element size, Weber contrast and mean substrate intensity are kept constant, strength of disruptive patterning depends on the configuration of clusters of small light elements. This study highlights the interactions of multiple features of natural microhabitats that directly influence which camouflage pattern a cuttlefish will choose.
Latorella, Kara A.
2015-01-01
Flightdeck Interval Management is one of the NextGen operational concepts that FAA is sponsoring to realize requisite National Airspace System (NAS) efficiencies. Interval Management will reduce variability in temporal deviations at a position, and thereby reduce buffers typically applied by controllers - resulting in higher arrival rates, and more efficient operations. Ground software generates a strategic schedule of aircraft pairs. Air Traffic Control (ATC) provides an IM clearance with the IM spacing objective (i.e., the TTF, and at which point to achieve the appropriate spacing from this aircraft) to the IM aircraft. Pilots must dial FIM speeds into the speed window on the Mode Control Panel in a timely manner, and attend to deviations between actual speed and the instantaneous FIM profile speed. Here, the crew is assumed to be operating the aircraft with autothrottles on, with autopilot engaged, and the autoflight system in Vertical Navigation (VNAV) and Lateral Navigation (LNAV); and is responsible for safely flying the aircraft while maintaining situation awareness of their ability to follow FIM speed commands and to achieve the FIM spacing goal. The objective of this study is to examine whether three Notification Methods and four Avionics Conditions affect pilots' performance, ratings on constructs associated with performance (workload, situation awareness), or opinions on acceptability. Three Notification Methods (alternate visual and aural alerts that notified pilots to the onset of a speed target, conformance deviation from the required speed profile, and reminded them if they failed to enter the speed within 10 seconds) were examined. These Notification Methods were: VVV (visuals for all three events), VAV (visuals for all three events, plus an aural for speed conformance deviations), and AAA (visual indications and the same aural to indicate all three of these events). Avionics Conditions were defined by the instrumentation (and location) used to
Developments of an Interactive Sail Design Method
Directory of Open Access Journals (Sweden)
S. M. Malpede
2000-01-01
Full Text Available This paper presents a new tool for performing the integrated design and analysis of a sail. The features of the system are the geometrical definition of a sail shape, using the Bezier surface method, the creation of a finite element model for the non-linear structural analysis and a fluid-dynamic model for the aerodynamic analysis. The system has been developed using MATLAB(r. Recent sail design efforts have been focused on solving the aeroelastic behavior of the sail. The pressure distribution on a sail changes continuously, by virtue of cloth stretch and flexing. The sail shape determines the pressure distribution and, at the same time, the pressure distribution on the sail stretches and flexes the sail material determining its shape. This characteristic non-linear behavior requires iterative solution strategies to obtain the equilibrium configuration and evaluate the forces involved. The aeroelastic problem is tackled by combining structural with aerodynamic analysis. Firstly, pressure loads for a known sail-shape are computed (aerodynamic analysis. Secondly, the sail-shape is analyzed for the obtained external loads (structural analysis. The final solution is obtained by using an iterative analysis process, which involves both aerodynamic and the structural analysis. When the solution converges, it is possible to make design modifications.
Methods and Systems for Configuring Sensor Acquisition Based on Pressure Steps
DeDonato, Mathew (Inventor)
2015-01-01
Technologies are provided for underwater measurements. A system includes an underwater vessels including: a plurality of sensors disposed thereon for measuring underwater properties; and a programmable controller configured to selectively activate the plurality of sensors based at least in part on underwater pressure. A user may program at what pressure ranges certain sensors are activated to measure selected properties, and may also program the ascent/descent rate of the underwater vessel, which is correlated with the underwater pressure.
Configuration mixing calculations with basis states obtained from constrained variational methods
International Nuclear Information System (INIS)
Miller, H.G.; Schroeder, H.P.
1982-01-01
Configuration mixing calculations have been performed in 20 Ne using basis states which are energetically the lowest-lying solutions of the constrained Hartree-Fock equations with an angular momentum constraint of the form 2 > = J(J + 1), For J = 6, very good agreement with the lower-lying 6 + states in an exact eigenvalue spectrum has been obtained with relatively few PAV-K mixed CHF basis states. (orig.)
International Nuclear Information System (INIS)
Beavers, R.R.; Sumiec, K.F.
1989-01-01
Increasing regulatory and industry attention has been focused on properly controlling electrical design changes. These changes can be controlled by using configuration management techniques. Typically, there are ongoing modifications to various process systems or additions due to new requirements at every power plant. Proper control of these changes requires that an organized method be used to ensure that all important parameters of the electrical auxiliary systems are analyzed and that these parameters are evaluated accurately. This process, commonly referred to as configuration management, is becoming more important on both fossil and nuclear plants. Recent NRC- and utility-initiated inspections have identified problems due to incomplete analysis of changes to electrical auxiliary systems at nuclear stations
Ruggeri, Michele; Luo, Hongjun; Alavi, Ali
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is able to give remarkably accurate results in the study of atoms and molecules. The study of the uniform electron gas (UEG) on the other hand has proven to be much harder, particularly in the low density regime. The source of this difficulty comes from the strong interparticle correlations that arise at low density, and essentially forbid the study of the electron gas in proximity of Wigner crystallization. We extend a previous study on the three dimensional electron gas computing the energy of a fully polarized gas for N=27 electrons at high and medium density (rS = 0 . 5 to 5 . 0). We show that even when dealing with a polarized UEG the computational cost of the study of systems with rS > 5 . 0 is prohibitive; in order to deal with correlations and to extend the density range that to be studied we introduce a basis of localized states and an effective transcorrelated Hamiltonian.
International Nuclear Information System (INIS)
Zhang, Xing; Herbert, John M.
2014-01-01
We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H 3 near its D 3h geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state
The 3d8-(3d74p + 3p53d9) transitions in Br X: A striking case of configuration interaction
International Nuclear Information System (INIS)
Kleef, T.A.M. van; Uylings, P.H.M.; Ryabtsev, A.N.; Podobedova, L.I.; Joshi, Y.N.
1988-01-01
The spectrum of nine times ionized bromine (Br X) was photographed in the 90-120 A wavelength region on a variety of grazing incidence spectrographs using an open spark and a triggered spark as light sources. The analysis of the 3d 8 -(3d 7 4p + 3p 5 3d 9 ) transitions has resulted in establishing all 9 levels of the 3d 8 configuration, all 12 levels of the 3p 5 3d 9 configuration and 99 out of 110 levels of the 3d 7 4p configuration. The excitation probability of the 3p inner-shell electron increases with nuclear charge and in Br X is comparable with the excitation probability of the optical electrons resulting in a very strong configuration interaction between the 3p 5 3d 9 and 3d 7 4p configurations. Parametric calculations treating these configurations as one super configuration support the analysis. Two hundred and thirty two lines have been classified in this spectrum. (orig.)
Directory of Open Access Journals (Sweden)
Yongzhao Wang
2015-01-01
Full Text Available The mechanical deformation of DNA is very important in many biological processes. In this paper, we consider the reduced Kirchhoff equations of the noncircular cross-section elastic rod characterized by the inequality of the bending rigidities. One family of exact solutions is obtained in terms of rational expressions for classical Jacobi elliptic functions. The present solutions allow the investigation of the dynamical behavior of the system in response to changes in physical parameters that concern asymmetry. The effects of the factor on the DNA conformation are discussed. A qualitative analysis is also conducted to provide valuable insight into the topological configuration of DNA segments.
Directory of Open Access Journals (Sweden)
Jeeun Lee
2018-03-01
Full Text Available This paper is to explore how the neighborhood-unit concept, which had been initially promoted by North America and the United Kingdom, was adopted and utilized in the Asian cities of high-density developments, such as Seoul and Singapore from a walkability perspective. Among various environmental elements of walkability in a given neighborhood unit, 10 planning elements, as well as their configuration methods, were drawn from the review of the existing studies, which became an analytical framework for this paper. The findings of the analysis are as follows. First, there were similarities, yet also marked distinctions between the cases of Seoul and Singapore, on the one hand, and those in North America and the UK on the other, with respect to the configuration methods, categorized into four groups of typologies: ‘Neighborhood Size’, ‘Neighborhood Structure’, ‘Neighborhood Network’, and ‘Neighborhood Facilities’. The differences largely resulted from the high-density developments in Seoul and Singapore. In the years since the 1990s, however, when the concept of sustainable development was strengthened, the configuration methods, related to ‘Neighborhood Structure’ and to ‘Neighborhood Facilities’ in most cases, were enhanced to suit more neighborhood walking. The initial concept of the neighborhood unit was actively modified to accommodate the high-density urban situations in Seoul and Singapore, having both positive and negative impacts on neighborhood walkability.
Active learning methods for interactive image retrieval.
Gosselin, Philippe Henri; Cord, Matthieu
2008-07-01
Active learning methods have been considered with increased interest in the statistical learning community. Initially developed within a classification framework, a lot of extensions are now being proposed to handle multimedia applications. This paper provides algorithms within a statistical framework to extend active learning for online content-based image retrieval (CBIR). The classification framework is presented with experiments to compare several powerful classification techniques in this information retrieval context. Focusing on interactive methods, active learning strategy is then described. The limitations of this approach for CBIR are emphasized before presenting our new active selection process RETIN. First, as any active method is sensitive to the boundary estimation between classes, the RETIN strategy carries out a boundary correction to make the retrieval process more robust. Second, the criterion of generalization error to optimize the active learning selection is modified to better represent the CBIR objective of database ranking. Third, a batch processing of images is proposed. Our strategy leads to a fast and efficient active learning scheme to retrieve sets of online images (query concept). Experiments on large databases show that the RETIN method performs well in comparison to several other active strategies.
Yuan, Dawei; Rao, Kripa; Varanasi, Sasidhar; Relue, Patricia
2012-08-01
A system that incorporates a packed bed reactor for isomerization of xylose and a hollow fiber membrane fermentor (HFMF) for sugar fermentation by yeast was developed for facile recovery of the xylose isomerase enzyme pellets and reuse of the cartridge loaded with yeast. Fermentation of pre-isomerized poplar hydrolysate produced using ionic liquid pretreatment in HFMF resulted in ethanol yields equivalent to that of model sugar mixtures of xylose and glucose. By recirculating model sugar mixtures containing partially isomerized xylose through the packed bed and the HFMF connected in series, 39 g/l ethanol was produced within 10h with 86.4% xylose utilization. The modular nature of this configuration has the potential for easy scale-up of the simultaneous isomerization and fermentation process without significant capital costs. Copyright © 2012 Elsevier Ltd. All rights reserved.
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...
Hellemans, V; De Baerdemacker, S; Heyde, K
2008-01-01
The case of U(5)--$\\hat{Q}(\\chi)\\cdot\\hat{Q}(\\chi)$ mixing in the configuration-mixed Interacting Boson Model is studied in its mean-field approximation. Phase diagrams with analytical and numerical solutions are constructed and discussed. Indications for first-order and second-order shape phase transitions can be obtained from binding energies and from critical exponents, respectively.
Energy Technology Data Exchange (ETDEWEB)
Dupuis, M. (ed.)
1981-02-01
Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted. (DLC)
International Nuclear Information System (INIS)
Dupuis, M.
1981-02-01
Twenty-seven papers are included in four sessions titled: generalized Fock operator methods, annihilation of single excitations methods, second-order MCSCF methods, and applications of MCHF methods. Separate abstracts were prepared for eight papers; one of the remaining had been previously abstracted
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.
Operational Dynamic Configuration Analysis
Lai, Chok Fung; Zelinski, Shannon
2010-01-01
Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified
A modified UCT method for biological nutrient removal: configuration and performance.
Vaiopoulou, E; Aivasidis, A
2008-07-01
A pilot-scale prototype activated sludge system is presented, which combines both, the idea of University of Cape Town (UCT) concept and the step denitrification cascade for removal of carbon, nitrogen and phosphorus. The experimental set-up consists of an anaerobic selector and stepwise feeding in subsequent three identical pairs of anoxic and oxic tanks. Raw wastewater with influent flow rates ranging between 48 and 168 l d(-1) was fed to the unit at hydraulic residence times (HRTs) of 5-18 h and was distributed at percentages of 60/25/15%, 40/30/30% and 25/40/35% to the anaerobic selector, 2nd and 3rd anoxic tanks, respectively (influent flow distribution before the anaerobic selector). The results for the entire experimental period showed high removal efficiencies of organic matter of 89% as total chemical oxygen demand removal and 95% removal for biochemical oxygen demand, 90% removal of total Kjeldahl nitrogen and total nitrogen removal through denitrification of 73%, mean phosphorus removal of 67%, as well as excellent settleability. The highest removal efficiency and the optimum performance were recorded at an HRT of about 9h and influent flow rate of 96 l d(-1), in which 60% is distributed to the anaerobic selector, 25% to the second anoxic tank and 15% to the last anoxic tank. Consequently, the plant configuration enhanced removal efficiency, optimized performance, saved energy, formed good settling sludge and provided operational assurance.
Freiberger, Manuel; Clason, Christian; Scharfetter, Hermann
2010-01-01
Fluorescence tomography excites a fluorophore inside a sample by light sources on the surface. From boundary measurements of the fluorescent light, the distribution of the fluorophore is reconstructed. The optode placement determines the quality of the reconstructions in terms of, e.g., resolution and contrast-to-noise ratio. We address the adaptation of the measurement setup. The redundancy of the measurements is chosen as a quality criterion for the optodes and is computed from the Jacobian of the mathematical formulation of light propagation. The algorithm finds a subset with minimum redundancy in the measurements from a feasible pool of optodes. This allows biasing the design in order to favor reconstruction results inside a given region. Two different variations of the algorithm, based on geometric and arithmetic averaging, are compared. Both deliver similar optode configurations. The arithmetic averaging is slightly more stable, whereas the geometric averaging approach shows a better conditioning of the sensitivity matrix and mathematically corresponds more closely with entropy optimization. Adapted illumination and detector patterns are presented for an initial set of 96 optodes placed on a cylinder with focusing on different regions. Examples for the attenuation of fluorophore signals from regions outside the focus are given.
Xu, Boyi; Xu, Li Da; Fei, Xiang; Jiang, Lihong; Cai, Hongming; Wang, Shuai
2017-08-01
Facing the rapidly changing business environments, implementation of flexible business process is crucial, but difficult especially in data-intensive application areas. This study aims to provide scalable and easily accessible information resources to leverage business process management. In this article, with a resource-oriented approach, enterprise data resources are represented as data-centric Web services, grouped on-demand of business requirement and configured dynamically to adapt to changing business processes. First, a configurable architecture CIRPA involving information resource pool is proposed to act as a scalable and dynamic platform to virtualise enterprise information resources as data-centric Web services. By exposing data-centric resources as REST services in larger granularities, tenant-isolated information resources could be accessed in business process execution. Second, dynamic information resource pool is designed to fulfil configurable and on-demand data accessing in business process execution. CIRPA also isolates transaction data from business process while supporting diverse business processes composition. Finally, a case study of using our method in logistics application shows that CIRPA provides an enhanced performance both in static service encapsulation and dynamic service execution in cloud computing environment.
A novel configurable VLSI architecture design of window-based image processing method
Zhao, Hui; Sang, Hongshi; Shen, Xubang
2018-03-01
Most window-based image processing architecture can only achieve a certain kind of specific algorithms, such as 2D convolution, and therefore lack the flexibility and breadth of application. In addition, improper handling of the image boundary can cause loss of accuracy, or consume more logic resources. For the above problems, this paper proposes a new VLSI architecture of window-based image processing operations, which is configurable and based on consideration of the image boundary. An efficient technique is explored to manage the image borders by overlapping and flushing phases at the end of row and the end of frame, which does not produce new delay and reduce the overhead in real-time applications. Maximize the reuse of the on-chip memory data, in order to reduce the hardware complexity and external bandwidth requirements. To perform different scalar function and reduction function operations in pipeline, this can support a variety of applications of window-based image processing. Compared with the performance of other reported structures, the performance of the new structure has some similarities to some of the structures, but also superior to some other structures. Especially when compared with a systolic array processor CWP, this structure at the same frequency of approximately 12.9% of the speed increases. The proposed parallel VLSI architecture was implemented with SIMC 0.18-μm CMOS technology, and the maximum clock frequency, power consumption, and area are 125Mhz, 57mW, 104.8K Gates, respectively, furthermore the processing time is independent of the different window-based algorithms mapped to the structure
International Nuclear Information System (INIS)
Smeyers, Y.G.; Delgado-Barrio, G.
1976-01-01
The half-projected Hartree--Fock function for singlet states (HPHF) is analyzed in terms of natural electronic configurations. For this purpose the HPHF spinless density matrix and its natural orbitals are first deduced. It is found that the HPHF function does not contain any contribution from odd-times excited configurations. It is seen in addition, in the case of the singlet ground states, this function is approximately equivalent to two closed-shell configurations, although the nature of the excited one depends on the nuclear geometry. An example is given in the case of the LiH ground state. Finally, the application of this model for studying systems of more than two atoms is criticized
Application of a non-contiguous grid generation method to complex configurations
International Nuclear Information System (INIS)
Chen, S.; McIlwain, S.; Khalid, M.
2003-01-01
An economical non-contiguous grid generation method was developed to efficiently generate structured grids for complex 3D problems. Compared with traditional contiguous grids, this new approach generated grids for different block clusters independently and was able to distribute the grid points more economically according to the user's specific topology design. The method was evaluated by applying it to a Navier-Stokes computation of flow past a hypersonic projectile. Both the flow velocity and the heat transfer characteristics of the projectile agreed qualitatively with other numerical data in the literature and with available field data. Detailed grid topology designs for 3D geometries were addressed, and the advantages of this approach were analysed and compared with traditional contiguous grid generation methods. (author)
Energy Technology Data Exchange (ETDEWEB)
Schönborn, Jan Boyke; Saalfrank, Peter; Klamroth, Tillmann, E-mail: klamroth@uni-potsdam.de [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Str. 24-25, D-14476 Potsdam-Golm (Germany)
2016-01-28
We combine the stochastic pulse optimization (SPO) scheme with the time-dependent configuration interaction singles method in order to control the high frequency response of a simple molecular model system to a tailored femtosecond laser pulse. For this purpose, we use H{sub 2} treated in the fixed nuclei approximation. The SPO scheme, as similar genetic algorithms, is especially suited to control highly non-linear processes, which we consider here in the context of high harmonic generation. Here, we will demonstrate that SPO can be used to realize a “non-harmonic” response of H{sub 2} to a laser pulse. Specifically, we will show how adding low intensity side frequencies to the dominant carrier frequency of the laser pulse and stochastically optimizing their contribution can create a high-frequency spectral signal of significant intensity, not harmonic to the carrier frequency. At the same time, it is possible to suppress the harmonic signals in the same spectral region, although the carrier frequency is kept dominant during the optimization.
Szafner, G.; Bicanic, D.D.; Kulcsár, R.; Doka, O.
2014-01-01
Thermophysical properties of foods are of considerable relevance to food industry. The One among less explored thermophysical quantities is the thermal effusivity. In this paper the front variant of the photopyroelectric method was applied to determine thermal effusivity of both, fresh hen egg¿s
International Nuclear Information System (INIS)
2010-01-01
To determine if klystrons will perform to the specifications of the LCLS (Linac Coherent Light Source) project, a new digital trigger controller is needed for the Klystron/Microwave Department Test Laboratory. The controller needed to be programmed and Windows based user interface software needed to be written to interface with the device over a USB (Universal Serial Bus). Programming the device consisted of writing logic in VHDL (VHSIC (Very High Speed Integrated Circuits) hardware description language), and the Windows interface software was written in C++. Xilinx ISE (Integrated Software Environment) was used to compile the VHDL code and program the device, and Microsoft Visual Studio 2005 was used to compile the C++ based Windows software. The device was programmed in such a way as to easily allow read/write operations to it using a simple addressing model, and Windows software was developed to interface with the device over a USB connection. A method of setting configuration registers in the trigger device is absolutely necessary to the development of a new triggering system, and the method developed will fulfill this need adequately. More work is needed before the new trigger system is ready for use. The configuration registers in the device need to be fully integrated with the logic that will generate the RF signals, and this system will need to be tested extensively to determine if it meets the requirements for low noise trigger outputs.
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
Configurable memory system and method for providing atomic counting operations in a memory device
Bellofatto, Ralph E.; Gara, Alan G.; Giampapa, Mark E.; Ohmacht, Martin
2010-09-14
A memory system and method for providing atomic memory-based counter operations to operating systems and applications that make most efficient use of counter-backing memory and virtual and physical address space, while simplifying operating system memory management, and enabling the counter-backing memory to be used for purposes other than counter-backing storage when desired. The encoding and address decoding enabled by the invention provides all this functionality through a combination of software and hardware.
Energy Technology Data Exchange (ETDEWEB)
Brown, F B; Shavitt, I; Shepard, R
1984-03-23
Multiconfiguration self-consistent fields (SCF) and multireference configurational interaction (CI) calculations have been performed for the H/sub 2/O molecule in a double-zeta basis for four symmetric geometries, for comparison with full CI results. Unlike single-reference results, the energy errors are almost independent of geometry, allowing unbiased treatments of potential energy surfaces. 35 references, 1 figure, 2 tables.
Maganas, Dimitrios; DeBeer, Serena; Neese, Frank
2018-02-08
In this work, the efficiency of first-principles calculations of X-ray absorption spectra of large chemical systems is drastically improved. The approach is based on the previously developed restricted open-shell configuration interaction singles (ROCIS) method and its parametrized version, based on a density functional theory (DFT) ground-state determinant ROCIS/DFT. The combination of the ROCIS or DFT/ROCIS methods with the well-known machinery of the pair natural orbitals (PNOs) leads to the new PNO-ROCIS and PNO-ROCIS/DFT variants. The PNO-ROCIS method can deliver calculated metal K-, L-, and M-edge XAS spectra orders of magnitude faster than ROCIS while maintaining an accuracy with calculated spectral parameters better than 1% relative to the original ROCIS method (referred to as canonical ROCIS). The method is of a black box character, as it does not require any user adjustments, while it scales quadratically with the system size. It is shown that for large systems, the size of the virtual molecular orbital (MO) space is reduced by more than 90% with respect to the canonical ROCIS method. This allows one to compute the X-ray absorption spectra of a variety of large "real-life" chemical systems featuring hundreds of atoms using a first-principles wave-function-based approach. Examples chosen from the fields of bioinorganic and solid-state chemistry include the Co K-edge XAS spectrum of aquacobalamin [H 2 OCbl] + , the Fe L-edge XAS spectrum of deoxymyoglobin (DMb), the Ti L-edge XAS spectrum of rutile TiO 2 , and the Fe M-edge spectrum of α-Fe 2 O 3 hematite. In the largest calculations presented here, molecules with more than 700 atoms and cluster models with more than 50 metal centers were employed. In all the studied cases, very good to excellent agreement with experiment is obtained. It will be shown that the PNO-ROCIS method provides an unprecedented performance of wave-function-based methods in the field of computational X-ray spectroscopy.
International Nuclear Information System (INIS)
Ehara, Masahiro; Piecuch, Piotr; Lutz, Jesse J.; Gour, Jeffrey R.
2012-01-01
Graphical abstract: Electronically excited states of CuCl 4 2- and CuBr 4 2- are determined using the scalar relativistic symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster calculations. The results are compared with experimental spectra. Highlights: ► Electronic spectra of CuCl 4 2- and CuBr 4 2- are examined by SAC-CI and EOMCC methods. ► Relativistic SAC-CI and EOMCC results are compared with experimental spectra. ► An assignment of bands in the CuCl 4 2- and CuBr 4 2- absorption spectra is obtained. ► Relativistic effects affect excitation energies and ground-state geometries. ► The effect of relativity on the oscillator strengths is generally small. - Abstract: The valence excitation spectra of the copper tetrachloride and copper tetrabromide open-shell dianions, CuCl 4 2- and CuBr 4 2- , respectively, are investigated by a variety of symmetry-adapted-cluster configuration-interaction (SAC-CI) and equation-of-motion coupled-cluster (EOMCC) methods. The valence excited states of the CuCl 4 2- and CuBr 4 2- species that correspond to transitions from doubly occupied molecular orbitals (MOs) to a singly occupied MO (SOMO), for which experimental spectra are available, are examined with the ionized (IP) variants of the SAC-CI and EOMCC methods. The higher-energy excited states of CuCl 4 2- and CuBr 4 2- that correspond to transitions from SOMO to unoccupied MOs, which have not been characterized experimentally, are determined using the electron-attached (EA) SAC-CI and EOMCC approaches. An emphasis is placed on the scalar relativistic SAC-CI and EOMCC calculations based on the spin-free part of the second-order Douglass–Kroll–Hess Hamiltonian (DKH2) and on a comparison of the results of the IP and EA SAC-CI and EOMCC calculations with up to 2-hole-1-particle (2h-1p) and 2-particle-1-hole (2p-1h) excitations, referred to as the IP-SAC-CI SD-R and IP-EOMCCSD(2h-1p) methods in the IP case and EA-SAC-CI SD-R and EA
International Nuclear Information System (INIS)
Santiago, M.A.M.
1987-01-01
A review of the problem of growth rate calculations for tearing modes in field reversed Θ-pinches is presented. Its shown that in the several experimental data, the methods used for analysing the plasma with a global finite resistivity has a better quantitative agreement than the boundary layer analysis. A comparative study taking into account the m = 1 resistive kindmode and the m = 2 mode, which is more dangerous for the survey of rotational instabilities of the plasma column is done. It can see that the imaginary component of the eigenfrequency, which determinates the growth rate, has a good agreement with the experimental data and the real component is different from the rotational frequency as it has been measured in some experiments. (author) [pt
Interactive methods for exploring particle simulation data
Energy Technology Data Exchange (ETDEWEB)
Co, Christopher S.; Friedman, Alex; Grote, David P.; Vay, Jean-Luc; Bethel, E. Wes; Joy, Kenneth I.
2004-05-01
In this work, we visualize high-dimensional particle simulation data using a suite of scatter plot-based visualizations coupled with interactive selection tools. We use traditional 2D and 3D projection scatter plots as well as a novel oriented disk rendering style to convey various information about the data. Interactive selection tools allow physicists to manually classify ''interesting'' sets of particles that are highlighted across multiple, linked views of the data. The power of our application is the ability to correspond new visual representations of the simulation data with traditional, well understood visualizations. This approach supports the interactive exploration of the high-dimensional space while promoting discovery of new particle behavior.
Directory of Open Access Journals (Sweden)
2009-11-01
Full Text Available This paper has investigated theoretically the influence of sliding speed and temperature on the hysteretic friction in case of a smooth, reciprocating steel ball sliding on smooth rubber plate by finite element method (FEM. Generalized Maxwell-models combined with Mooney-Rivlin model have been used to describe the material behaviour of the ethylenepropylene-diene-monomer (EPDM rubber studied. Additionally, the effect of the technique applied at the parameter identification of the material model and the number of Maxwell elements on the coefficient of friction (COF was also investigated. Finally, the open parameter of the Greenwood-Tabor analytical model has been determined from a fit to the FE results. By fitting, as usual, the Maxwell-model to the storage modulus master curve the predicted COF, in a broad frequency range, will be underestimated even in case of 40-term Maxwell-model. To obtain more accurate numerical prediction or to provide an upper limit for the hysteretic friction, in the interesting frequency range, the Maxwell parameters should be determined, as proposed, from a fit to the measured loss factor master curve. This conclusion can be generalized for all the FE simulations where the hysteresis plays an important role.
Embedding methods for phi4-interaction
International Nuclear Information System (INIS)
Hanckowiak, J.
1985-01-01
The idea of embedding a given theory in a class of similar theories is applied to quantum field theory in the case of phi 4 -interaction to derive different equations for the generating functional. The number of possible embeddings has been restricted by demanding that for the defined projections of the generating functional a closed system of equations be obtained
Directory of Open Access Journals (Sweden)
J. R. Santillan
2016-09-01
Full Text Available In this paper, we investigated how survey configuration and the type of interpolation method can affect the accuracy of river flow simulations that utilize LIDAR DTM integrated with interpolated river bed as its main source of topographic information. Aside from determining the accuracy of the individually-generated river bed topographies, we also assessed the overall accuracy of the river flow simulations in terms of maximum flood depth and extent. Four survey configurations consisting of river bed elevation data points arranged as cross-section (XS, zig-zag (ZZ, river banks-centerline (RBCL, and river banks-centerline-zig-zag (RBCLZZ, and two interpolation methods (Inverse Distance-Weighted and Ordinary Kriging were considered. Major results show that the choice of survey configuration, rather than the interpolation method, has significant effect on the accuracy of interpolated river bed surfaces, and subsequently on the accuracy of river flow simulations. The RMSEs of the interpolated surfaces and the model results vary from one configuration to another, and depends on how each configuration evenly collects river bed elevation data points. The large RMSEs for the RBCL configuration and the low RMSEs for the XS configuration confirm that as the data points become evenly spaced and cover more portions of the river, the resulting interpolated surface and the river flow simulation where it was used also become more accurate. The XS configuration with Ordinary Kriging (OK as interpolation method provided the best river bed interpolation and river flow simulation results. The RBCL configuration, regardless of the interpolation algorithm used, resulted to least accurate river bed surfaces and simulation results. Based on the accuracy analysis, the use of XS configuration to collect river bed data points and applying the OK method to interpolate the river bed topography are the best methods to use to produce satisfactory river flow simulation outputs
What Predicts Use of Learning-Centered, Interactive Engagement Methods?
Madson, Laura; Trafimow, David; Gray, Tara; Gutowitz, Michael
2014-01-01
What makes some faculty members more likely to use interactive engagement methods than others? We use the theory of reasoned action to predict faculty members' use of interactive engagement methods. Results indicate that faculty members' beliefs about the personal positive consequences of using these methods (e.g., "Using interactive…
Energy Technology Data Exchange (ETDEWEB)
Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)
2015-12-31
We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.
Teaching english grammar through interactive methods
Aminova N.
2016-01-01
The article is devoted for the effective ways of teaching grammar. Actuality of the theme is justified as it sets conditions for revealing high progress in teaching a foreign language and for developing effective methods which can be helpful for foreign language teachers. Different progressive methods of teaching English grammar are given in this paper as well.
International Nuclear Information System (INIS)
Luppi, Eleonora; Head-Gordon, Martin
2013-01-01
We study the role of Rydberg bound-states and continuum levels in the field-induced electronic dynamics associated with the High-Harmonic Generation (HHG) spectroscopy of the hydrogen atom. Time-dependent configuration-interaction (TD-CI) is used with very large atomic orbital (AO) expansions (up to L= 4 with sextuple augmentation and off-center functions) to describe the bound Rydberg levels, and some continuum levels. To address the lack of ionization losses in TD-CI with finite AO basis sets, we employed a heuristic lifetime for energy levels above the ionization potential. The heuristic lifetime model is compared against the conventional atomic orbital treatment (infinite lifetimes), and a third approximation which is TD-CI using only the bound levels (continuum lifetimes go to zero). The results suggest that spectra calculated using conventional TD-CI do not converge with increasing AO basis set size, while the zero lifetime and heuristic lifetime models converge to qualitatively similar spectra, with implications for how best to apply bound state electronic structure methods to simulate HHG. The origin of HHG spectral features including the cutoff and extent of interference between peaks is uncovered by separating field-induced coupling between different types of levels (ground state, bound Rydberg levels, and continuum) in the simulated electronic dynamics. Thus the origin of deviations between the predictions of the semi-classical three step model and the full simulation can be associated with particular physical contributions, which helps to explain both the successes and the limitations of the three step model
Iterated interactions method. Realistic NN potential
International Nuclear Information System (INIS)
Gorbatov, A.M.; Skopich, V.L.; Kolganova, E.A.
1991-01-01
The method of iterated potential is tested in the case of realistic fermionic systems. As a base for comparison calculations of the 16 O system (using various versions of realistic NN potentials) by means of the angular potential-function method as well as operators of pairing correlation were used. The convergence of genealogical series is studied for the central Malfliet-Tjon potential. In addition the mathematical technique of microscopical calculations is improved: new equations for correlators in odd states are suggested and the technique of leading terms was applied for the first time to calculations of heavy p-shell nuclei in the basis of angular potential functions
International Nuclear Information System (INIS)
Alsaed, A.
2004-01-01
''The Disposal Criticality Analysis Methodology Topical Report'' prescribes an approach to the methodology for performing postclosure criticality analyses within the monitored geologic repository at Yucca Mountain, Nevada. An essential component of the methodology is the ''Configuration Generator Model for In-Package Criticality'' that provides a tool to evaluate the probabilities of degraded configurations achieving a critical state. The configuration generator model is a risk-informed, performance-based process for evaluating the criticality potential of degraded configurations in the monitored geologic repository. The method uses event tree methods to define configuration classes derived from criticality scenarios and to identify configuration class characteristics (parameters, ranges, etc.). The probabilities of achieving the various configuration classes are derived in part from probability density functions for degradation parameters. The NRC has issued ''Safety Evaluation Report for Disposal Criticality Analysis Methodology Topical Report, Revision 0''. That report contained 28 open items that required resolution through additional documentation. Of the 28 open items, numbers 5, 6, 9, 10, 18, and 19 were concerned with a previously proposed software approach to the configuration generator methodology and, in particular, the k eff regression analysis associated with the methodology. However, the use of a k eff regression analysis is not part of the current configuration generator methodology and, thus, the referenced open items are no longer considered applicable and will not be further addressed
Czech Academy of Sciences Publication Activity Database
Šimová, L.; Řezáč, Jan; Hobza, Pavel
2013-01-01
Roč. 9, č. 8 (2013), s. 3420-3428 ISSN 1549-9618 R&D Projects: GA ČR GBP208/12/G016 Grant - others:Operational Program Research and Development for Innovations(XE) CZ 1.05/2.1.00/03/0058 Institutional support: RVO:61388963 Keywords : electron correlation * CCSDT model * quadruple excitations * perturbation- theory Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013
Energy Technology Data Exchange (ETDEWEB)
Wodraszka, Robert, E-mail: Robert.Wodraszka@chem.queensu.ca; Carrington, Tucker, E-mail: Tucker.Carrington@queensu.ca [Department of Chemistry, Queen’s University, Kingston, Ontario K7L 3N6 (Canada)
2016-07-28
In this paper, we propose a pruned, nondirect product multi-configuration time dependent Hartree (MCTDH) method for solving the Schrödinger equation. MCTDH uses optimized 1D basis functions, called single particle functions, but the size of the standard direct product MCTDH basis scales exponentially with D, the number of coordinates. We compare the pruned approach to standard MCTDH calculations for basis sizes small enough that the latter are possible and demonstrate that pruning the basis reduces the CPU cost of computing vibrational energy levels of acetonitrile (D = 12) by more than two orders of magnitude. Using the pruned method, it is possible to do calculations with larger bases, for which the cost of standard MCTDH calculations is prohibitive. Pruning the basis complicates the evaluation of matrix-vector products. In this paper, they are done term by term for a sum-of-products Hamiltonian. When no attempt is made to exploit the fact that matrices representing some of the factors of a term are identity matrices, one needs only to carefully constrain indices. In this paper, we develop new ideas that make it possible to further reduce the CPU time by exploiting identity matrices.
Developments of an Interactive Sail Design Method
S. M. Malpede; M. Vezza
2000-01-01
This paper presents a new tool for performing the integrated design and analysis of a sail. The features of the system are the geometrical definition of a sail shape, using the Bezier surface method, the creation of a finite element model for the non-linear structural analysis and a fluid-dynamic model for the aerodynamic analysis. The system has been developed using MATLAB(r). Recent sail design efforts have been focused on solving the aeroelastic behavior of the sail. The pressure dis...
Drug-Target Interactions: Prediction Methods and Applications.
Anusuya, Shanmugam; Kesherwani, Manish; Priya, K Vishnu; Vimala, Antonydhason; Shanmugam, Gnanendra; Velmurugan, Devadasan; Gromiha, M Michael
2018-01-01
Identifying the interactions between drugs and target proteins is a key step in drug discovery. This not only aids to understand the disease mechanism, but also helps to identify unexpected therapeutic activity or adverse side effects of drugs. Hence, drug-target interaction prediction becomes an essential tool in the field of drug repurposing. The availability of heterogeneous biological data on known drug-target interactions enabled many researchers to develop various computational methods to decipher unknown drug-target interactions. This review provides an overview on these computational methods for predicting drug-target interactions along with available webservers and databases for drug-target interactions. Further, the applicability of drug-target interactions in various diseases for identifying lead compounds has been outlined. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.
Comparative analysis of methods for detecting interacting loci.
Chen, Li; Yu, Guoqiang; Langefeld, Carl D; Miller, David J; Guy, Richard T; Raghuram, Jayaram; Yuan, Xiguo; Herrington, David M; Wang, Yue
2011-07-05
Interactions among genetic loci are believed to play an important role in disease risk. While many methods have been proposed for detecting such interactions, their relative performance remains largely unclear, mainly because different data sources, detection performance criteria, and experimental protocols were used in the papers introducing these methods and in subsequent studies. Moreover, there have been very few studies strictly focused on comparison of existing methods. Given the importance of detecting gene-gene and gene-environment interactions, a rigorous, comprehensive comparison of performance and limitations of available interaction detection methods is warranted. We report a comparison of eight representative methods, of which seven were specifically designed to detect interactions among single nucleotide polymorphisms (SNPs), with the last a popular main-effect testing method used as a baseline for performance evaluation. The selected methods, multifactor dimensionality reduction (MDR), full interaction model (FIM), information gain (IG), Bayesian epistasis association mapping (BEAM), SNP harvester (SH), maximum entropy conditional probability modeling (MECPM), logistic regression with an interaction term (LRIT), and logistic regression (LR) were compared on a large number of simulated data sets, each, consistent with complex disease models, embedding multiple sets of interacting SNPs, under different interaction models. The assessment criteria included several relevant detection power measures, family-wise type I error rate, and computational complexity. There are several important results from this study. First, while some SNPs in interactions with strong effects are successfully detected, most of the methods miss many interacting SNPs at an acceptable rate of false positives. In this study, the best-performing method was MECPM. Second, the statistical significance assessment criteria, used by some of the methods to control the type I error rate
Comparative analysis of methods for detecting interacting loci
Directory of Open Access Journals (Sweden)
Yuan Xiguo
2011-07-01
Full Text Available Abstract Background Interactions among genetic loci are believed to play an important role in disease risk. While many methods have been proposed for detecting such interactions, their relative performance remains largely unclear, mainly because different data sources, detection performance criteria, and experimental protocols were used in the papers introducing these methods and in subsequent studies. Moreover, there have been very few studies strictly focused on comparison of existing methods. Given the importance of detecting gene-gene and gene-environment interactions, a rigorous, comprehensive comparison of performance and limitations of available interaction detection methods is warranted. Results We report a comparison of eight representative methods, of which seven were specifically designed to detect interactions among single nucleotide polymorphisms (SNPs, with the last a popular main-effect testing method used as a baseline for performance evaluation. The selected methods, multifactor dimensionality reduction (MDR, full interaction model (FIM, information gain (IG, Bayesian epistasis association mapping (BEAM, SNP harvester (SH, maximum entropy conditional probability modeling (MECPM, logistic regression with an interaction term (LRIT, and logistic regression (LR were compared on a large number of simulated data sets, each, consistent with complex disease models, embedding multiple sets of interacting SNPs, under different interaction models. The assessment criteria included several relevant detection power measures, family-wise type I error rate, and computational complexity. There are several important results from this study. First, while some SNPs in interactions with strong effects are successfully detected, most of the methods miss many interacting SNPs at an acceptable rate of false positives. In this study, the best-performing method was MECPM. Second, the statistical significance assessment criteria, used by some of the
Control of divertor configuration in JT-60
International Nuclear Information System (INIS)
Yoshino, R.; Kukuchi, M.; Ninomiya, H.; Yoshida, H.; Tsuji, S.; Hosogane, N.; Seki, S.
1985-01-01
The control algorithm of JT-60 divertor configuration is presented. JT-60 has five types of poloidal magnetic field coil with each power supply in order to regulate the control objectives mentioned above. However, if one controls each objective by each coil current independently, there must inevitably occur large interaction between control objectives. Because the relation between control objectives and coil currents is complicated. This situation may be the same with a fusion reactor device. For making it possible to control each objective independently without causing large interaction, the authors adopt the noninteracting control algorithm. Hence, this report demonstrates the availability of this method to the control of JT-60 divertor configuration
Energy Technology Data Exchange (ETDEWEB)
Anno, N; Sugita, J [Honda R and D, Co. Ltd., Saitama (Japan)
1993-03-01
Piston troubles are mostly caused by cracks generating in each part of a piston. The finite element method (FEM) has been used for stress analysis of the piston, but has not been applied enough to design optimum configurations due to too much time for making models. In this study, stress analysis was carried out by the boundary element method (BEM), with which it is easy to make models and to change configurations, with various improvements. In addition, methods to execute a thermal load fatigue test and an actual running test to confirm analytical results were also improved. BEASY was used as basic software for analysis by BEM, and some improvements such as reduction of CPU time and optimization of memory using methods were carried out. It was easy to change configurations of the models by BEM, and the effect of the change in the piston boss configuration upon the stress agreed well with the actual test result. Design and evaluation of the optimum configuration has become easier by feedback of the results of the newly developed thermal load fatigue test to the analysis by BEM. 5 refs., 12 figs., 2 tabs.
Interactive segmentation: a scalable superpixel-based method
Mathieu, Bérengère; Crouzil, Alain; Puel, Jean-Baptiste
2017-11-01
This paper addresses the problem of interactive multiclass segmentation of images. We propose a fast and efficient new interactive segmentation method called superpixel α fusion (SαF). From a few strokes drawn by a user over an image, this method extracts relevant semantic objects. To get a fast calculation and an accurate segmentation, SαF uses superpixel oversegmentation and support vector machine classification. We compare SαF with competing algorithms by evaluating its performances on reference benchmarks. We also suggest four new datasets to evaluate the scalability of interactive segmentation methods, using images from some thousand to several million pixels. We conclude with two applications of SαF.
International Nuclear Information System (INIS)
Tehranian, F.
1995-01-01
Materials in the form of particle beds have been considered for shielding and tritium breeding as well as neutron multiplication in many of the conceptual reactor design studies. As the level of effort of the fusion blanket community in the area of out-of-pile and in-pile (ITER) testing of integrated test modules increases, so does the need for modelling capability for predicting the thermomechanical responses of the test modules under reactor environment.In this study, the thermomechanical responses of a particle bed-structural wall system in a layered configuration, subjected to bed temperature rise and/or external coolant pressure, were considered. Equations were derived which represent the dependence of the particle-to-particle and particle-to-wall contact forces and areas on the structural wall deformations and in turn on the thermomechanical loads. Using the derived equations, parametric analyses were performed to study the variations in the thermomechanical response quantities of a beryllium particle bed-stainless steel structural wall when subjected to thermomechanical loads. The results are presented in two parts. In Part I, presented in this paper, the derivation of the analytical equations and the effects of bed temperature rise are discussed. In Part II of this study, also presented in this symposium, the effects of external coolant pressure as well as the combined effects of bed temperature rise and coolant pressure on the thermomechanical responses are given.It is shown that, depending on the stiffness of the structural walls, uniform bed temperature rises in the range 100-400 C result in non-uniform effective thermal properties through the prticle bed and could increase the bed effective thermal conductivity by a factor of 2-5 and the bed-wall interface thermal conductance by even a larger factor. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Gamble, Jennifer; Lagravere, Manuel O.; Major, Paul W.; Heo, Giseon [University of Alberta, Edmonton (Canada)
2012-03-15
To describe a statistical method of three-dimensional landmark configuration data and apply it to an orthodontic data set comparing two types of rapid maxillary expansion (RME) treatments. Landmark configurations obtained from cone beam CT scans were used to represent patients in two types (please describe what were two types) of RME groups and a control group over four time points. A method using tools from persistent homology and dimensionality reduction is presented and used to identify variability between the subjects. The analysis was in agreement with previous results using conventional methods, which found significant differences between treatment groups and the control, but no distinction between the types of treatment. Additionally, it was found that second molar eruption varied considerably between the subjects, and this has not been evaluated in previous analyses. This method of analysis allows entire configurations to be considered as a whole, and does not require specific inter-landmark distances or angles to be selected. Sources of variability present themselves, without having to be individually sought after. This method is suggested as an additional tool for the analysis of landmark configuration data.
International Nuclear Information System (INIS)
Jankowski, K.; Malinowski, P.; Polasik, M.
1977-01-01
The convergence patterns of the l expansion of the wavefunction for the excited 2 1 S and 3 1 S states of the helium atom are studied by means of the variational method. Particular attention is devoted to the radial energy limits. (author)
Prediction of Protein–Protein Interactions by Evidence Combining Methods
Directory of Open Access Journals (Sweden)
Ji-Wei Chang
2016-11-01
Full Text Available Most cellular functions involve proteins’ features based on their physical interactions with other partner proteins. Sketching a map of protein–protein interactions (PPIs is therefore an important inception step towards understanding the basics of cell functions. Several experimental techniques operating in vivo or in vitro have made significant contributions to screening a large number of protein interaction partners, especially high-throughput experimental methods. However, computational approaches for PPI predication supported by rapid accumulation of data generated from experimental techniques, 3D structure definitions, and genome sequencing have boosted the map sketching of PPIs. In this review, we shed light on in silico PPI prediction methods that integrate evidence from multiple sources, including evolutionary relationship, function annotation, sequence/structure features, network topology and text mining. These methods are developed for integration of multi-dimensional evidence, for designing the strategies to predict novel interactions, and for making the results consistent with the increase of prediction coverage and accuracy.
Interactive methods to involve users into workspace design process
DEFF Research Database (Denmark)
Souza da Conceição, Carolina; Broberg, Ole; Banke, Palle
2013-01-01
This paper addresses the question of whether the use of a combination of interactive methods involving workers can lead to a useful input to the (re)design of their workspace. The workbook and the layout design game methods were tested, and a comparison between their use and the ergonomic analysi...
Zimmerman, Paul M; Bell, Franziska; Goldey, Matthew; Bell, Alexis T; Head-Gordon, Martin
2012-10-28
The restricted active space spin flip (RAS-SF) method is extended to allow ground and excited states of molecular radicals to be described at low cost (for small numbers of spin flips). RAS-SF allows for any number of spin flips and a flexible active space while maintaining pure spin eigenfunctions for all states by maintaining a spin complete set of determinants and using spin-restricted orbitals. The implementation supports both even and odd numbers of electrons, while use of resolution of the identity integrals and a shared memory parallel implementation allow for fast computation. Examples of multiple-bond dissociation, excited states in triradicals, spin conversions in organic multi-radicals, and mixed-valence metal coordination complexes demonstrate the broad usefulness of RAS-SF.
Levy, Lionel L., Jr.; Yoshikawa, Kenneth K.
1959-01-01
A method based on linearized and slender-body theories, which is easily adapted to electronic-machine computing equipment, is developed for calculating the zero-lift wave drag of single- and multiple-component configurations from a knowledge of the second derivative of the area distribution of a series of equivalent bodies of revolution. The accuracy and computational time required of the method to calculate zero-lift wave drag is evaluated relative to another numerical method which employs the Tchebichef form of harmonic analysis of the area distribution of a series of equivalent bodies of revolution. The results of the evaluation indicate that the total zero-lift wave drag of a multiple-component configuration can generally be calculated most accurately as the sum of the zero-lift wave drag of each component alone plus the zero-lift interference wave drag between all pairs of components. The accuracy and computational time required of both methods to calculate total zero-lift wave drag at supersonic Mach numbers is comparable for airplane-type configurations. For systems of bodies of revolution both methods yield similar results with comparable accuracy; however, the present method only requires up to 60 percent of the computing time required of the harmonic-analysis method for two bodies of revolution and less time for a larger number of bodies.
Comparing interactive videodisc training effectiveness to traditional training methods
International Nuclear Information System (INIS)
Kenworthy, N.W.
1987-01-01
Videodisc skills training programs developed by Industrial Training Corporation are being used and evaluated by major industrial facilities. In one such study, interactive videodisc training programs were compared to videotape and instructor-based training to determine the effectiveness of videodisc in terms of performance, training time and trainee attitudes. Results showed that when initial training was done using the interactive videodisc system, trainee performance was superior to the performance of trainees using videotape, and approximately equal to the performance of those trained by an instructor. When each method was used in follow-up training, interactive videodisc was definitely the most effective. Results also indicate that training time can be reduced using interactive videodisc. Attitudes of both trainees and instructors toward the interactive videodisc training were positive
[Analytic methods for seed models with genotype x environment interactions].
Zhu, J
1996-01-01
Genetic models with genotype effect (G) and genotype x environment interaction effect (GE) are proposed for analyzing generation means of seed quantitative traits in crops. The total genetic effect (G) is partitioned into seed direct genetic effect (G0), cytoplasm genetic of effect (C), and maternal plant genetic effect (Gm). Seed direct genetic effect (G0) can be further partitioned into direct additive (A) and direct dominance (D) genetic components. Maternal genetic effect (Gm) can also be partitioned into maternal additive (Am) and maternal dominance (Dm) genetic components. The total genotype x environment interaction effect (GE) can also be partitioned into direct genetic by environment interaction effect (G0E), cytoplasm genetic by environment interaction effect (CE), and maternal genetic by environment interaction effect (GmE). G0E can be partitioned into direct additive by environment interaction (AE) and direct dominance by environment interaction (DE) genetic components. GmE can also be partitioned into maternal additive by environment interaction (AmE) and maternal dominance by environment interaction (DmE) genetic components. Partitions of genetic components are listed for parent, F1, F2 and backcrosses. A set of parents, their reciprocal F1 and F2 seeds is applicable for efficient analysis of seed quantitative traits. MINQUE(0/1) method can be used for estimating variance and covariance components. Unbiased estimation for covariance components between two traits can also be obtained by the MINQUE(0/1) method. Random genetic effects in seed models are predictable by the Adjusted Unbiased Prediction (AUP) approach with MINQUE(0/1) method. The jackknife procedure is suggested for estimation of sampling variances of estimated variance and covariance components and of predicted genetic effects, which can be further used in a t-test for parameter. Unbiasedness and efficiency for estimating variance components and predicting genetic effects are tested by
Symmetries of cluster configurations
International Nuclear Information System (INIS)
Kramer, P.
1975-01-01
A deeper understanding of clustering phenomena in nuclei must encompass at least two interrelated aspects of the subject: (A) Given a system of A nucleons with two-body interactions, what are the relevant and persistent modes of clustering involved. What is the nature of the correlated nucleon groups which form the clusters, and what is their mutual interaction. (B) Given the cluster modes and their interaction, what systematic patterns of nuclear structure and reactions emerge from it. Are there, for example, families of states which share the same ''cluster parents''. Which cluster modes are compatible or exclude each other. What quantum numbers could characterize cluster configurations. There is no doubt that we can learn a good deal from the experimentalists who have discovered many of the features relevant to aspect (B). Symmetries specific to cluster configurations which can throw some light on both aspects of clustering are discussed
Energy Technology Data Exchange (ETDEWEB)
Forestier, Benoit; Miss, Joachim; Bernard, Franck; Dorval, Aurelien [Institut de Radioprotection et Surete Nucleaire, Fontenay aux Roses (France); Jacquet, Olivier [Independent consultant (France); Verboomen, Bernard [Belgian Nuclear Research Center - SCK-CEN (Belgium)
2008-07-01
The MORET code is a three dimensional Monte Carlo criticality code. It is designed to calculate the effective multiplication factor (k{sub eff}) of any geometrical configuration as well as the reaction rates in the various volumes and the neutron leakage out of the system. A recent development for the MORET code consists of the implementation of an alternate neutron tracking method, known as the pseudo-scattering tracking method. This method has been successfully implemented in the MORET code and its performances have been tested by mean of an extensive parametric study on very simple geometrical configurations. In this context, the goal of the present work is to validate the pseudo-scattering method against realistic configurations. In this perspective, pebble-bed cores are particularly well-adapted cases to model, as they exhibit large amount of volumes stochastically arranged on two different levels (the pebbles in the core and the TRISO particles inside each pebble). This paper will introduce the techniques and methods used to model pebble-bed cores in a realistic way. The results of the criticality calculations, as well as the pseudo-scattering tracking method performance in terms of computation time, will also be presented. (authors)
Alsaadi, Ahmad Salem
2018-05-28
The coupling of heat and mass transfer in membrane distillation (MD) process makes enhancing water vapor flux and determining MD membrane mass transfer coefficient (MTC) fairly challenging due to the development of temperature gradient near the membrane surface, referred to as temperature polarization (TP). As a result, the change in feed temperature at the membrane surface will be difficult to measure accurately. In this paper, the effect of TP was decoupled from the membrane MTC by preventing the liquid feed stream from contacting the membrane surface through the use of a novel custom-made vacuum MD (VMD) module design. Results showed that a temperature difference of 10°C between the feed bulk and feed temperatures at the membrane surface/interface is estimated to take place in the typical VMD configuration, while the proposed flashed-feed VMD configuration eliminates TP effect and gives a flux 3.5-fold higher (200kg/m2.hr) under similar operating conditions. Therefore, it can be concluded that heat transfer coefficient is considered to be the main factor controlling resistance of water vapor flux in the typical VMD configuration. The measured MTC of the tested commercial membrane was found to be more accurate and the highest among all reported MTCs in the MD literature (2.44×10−6kg/m2.s.Pa). Additionally, a transmembrane temperature difference of 5°C and 10°C in the novel configuration can produce water vapor fluxes of about 9kg/m2.hr and 40kg/m2.hr, respectively, at a feed temperature of 70°C, which is very attractive for scaling-up the process.
Configuration by Modularisation
DEFF Research Database (Denmark)
Riitahuhta, Asko; Andreasen, Mogens Myrup
1998-01-01
Globally operating companies have realized that locally customized products and services are today the prerequisite for the success. The capability or the paradigm to act locally in global markets is called Mass Customization [Victor 1997]. The prerequisite for Mass Customization is Configuration...... Management and i Configuration Management the most important means is Modularisation.The goal of this paper is to show Configuration Management as a contribution to the Mass Customisation and Modularisation as a contribution to the industrialisation of the design area [Andreasen 1997]. A basic model...... for the creation of a structured product family is presented and examples are given. The concepts of a novel Dynamic Modularisation method, Metrics for Modularisation and Design for Configurability are presented....
Directory of Open Access Journals (Sweden)
Stéphane Fartoukh
2015-12-01
Full Text Available Colliding bunch trains in a circular collider demands a certain crossing angle in order to separate the two beams transversely after the collision. The magnitude of this crossing angle is a complicated function of the bunch charge, the number of long-range beam-beam interactions, of β^{*} and type of optics (flat or round, and possible compensation or additive effects between several low-β insertions in the ring depending on the orientation of the crossing plane at each interaction point. About 15 years ago, the use of current bearing wires was proposed at CERN in order to mitigate the long-range beam-beam effects [J. P. Koutchouk, CERN Report No. LHC-Project-Note 223, 2000], therefore offering the possibility to minimize the crossing angle with all the beneficial effects this might have: on the luminosity performance by reducing the need for crab-cavities or lowering their voltage, on the required aperture of the final focus magnets, on the strength of the orbit corrector involved in the crossing bumps, and finally on the heat load and radiation dose deposited in the final focus quadrupoles. In this paper, a semianalytical approach is developed for the compensation of the long-range beam-beam interactions with current wires. This reveals the possibility of achieving optimal correction through a careful adjustment of the aspect ratio of the β functions at the wire position. We consider the baseline luminosity upgrade plan of the Large Hadron Collider (HL-LHC project, and compare it to alternative scenarios, or so-called “configurations,” where modifications are applied to optics, crossing angle, or orientation of the crossing plane in the two low-β insertions of the ring. For all these configurations, the beneficial impact of beam-beam compensation devices is then demonstrated on the tune footprint, the dynamical aperture, and/or the frequency map analysis of the nonlinear beam dynamics as the main figures of merit.
van Meer, R; Gritsenko, O V; Baerends, E J
2018-03-14
Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH 4 , NH 3 , H 2 O, FH, and N 2 ) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.
van Meer, R.; Gritsenko, O. V.; Baerends, E. J.
2018-03-01
Almost all functionals that are currently used in density matrix functional theory have been created by some a priori ansatz that generates approximations to the second-order reduced density matrix (2RDM). In this paper, a more consistent approach is used: we analyze the 2RDMs (in the natural orbital basis) of rather accurate multi-reference configuration interaction expansions for several small molecules (CH4, NH3, H2O, FH, and N2) and use the knowledge gained to generate new functionals. The analysis shows that a geminal-like structure is present in the 2RDMs, even though no geminal theory has been applied from the onset. It is also shown that the leading non-geminal dynamical correlation contributions are generated by a specific set of double excitations. The corresponding determinants give rise to non-JKL (non Coulomb/Exchange like) multipole-multipole dispersive attractive terms between geminals. Due to the proximity of the geminals, these dispersion terms are large and cannot be omitted, proving pure JKL functionals to be essentially deficient. A second correction emerges from the observation that the "normal" geminal-like exchange between geminals breaks down when one breaks multiple bonds. This problem can be fixed by doubling the exchange between bond broken geminals, effectively restoring the often physically correct high-spin configurations on the bond broken fragments. Both of these corrections have been added to the commonly used antisymmetrized product of strongly orthogonal geminals functional. The resulting non-JKL functional Extended Löwdin-Shull Dynamical-Multibond is capable of reproducing complete active space self-consistent field curves, in which one active orbital is used for each valence electron.
Soil structure interaction calculations: a comparison of methods
International Nuclear Information System (INIS)
Wight, L.; Zaslawsky, M.
1976-01-01
Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes
Soil structure interaction calculations: a comparison of methods
Energy Technology Data Exchange (ETDEWEB)
Wight, L.; Zaslawsky, M.
1976-07-22
Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes.
Explanation in causal inference methods for mediation and interaction
VanderWeele, Tyler
2015-01-01
A comprehensive examination of methods for mediation and interaction, VanderWeele's book is the first to approach this topic from the perspective of causal inference. Numerous software tools are provided, and the text is both accessible and easy to read, with examples drawn from diverse fields. The result is an essential reference for anyone conducting empirical research in the biomedical or social sciences.
Educational integrating projects as a method of interactive learning
Directory of Open Access Journals (Sweden)
Иван Николаевич Куринин
2013-12-01
Full Text Available The article describes a method of interactive learning based on educational integrating projects. Some examples of content of such projects for the disciplines related to the study of information and Internet technologies and their application in management are presented.
Unconventional Imaging Methods to Capture Transient Structures during Actomyosin Interaction
Directory of Open Access Journals (Sweden)
Eisaku Katayama
2018-05-01
Full Text Available Half a century has passed since the cross-bridge structure was recognized as the molecular machine that generates muscle tension. Despite various approaches by a number of scientists, information on the structural changes in the myosin heads, particularly its transient configurations, remains scant even now, in part because of their small size and rapid stochastic movements during the power stroke. Though progress in cryo-electron microscopy is eagerly awaited as the ultimate means to elucidate structural details, the introduction of some unconventional methods that provide high-contrast raw images of the target protein assemblies is quite useful, if available, to break the current impasse. Quick-freeze deep–etch–replica electron microscopy coupled with dedicated image analysis procedures, and high-speed atomic-force microscopy are two such candidates. We have applied the former to visualize actin-associated myosin heads under in vitro motility assay conditions, and found that they take novel configurations similar to the SH1–SH2-crosslinked myosin that we characterized recently. By incorporating biochemical and biophysical results, we have revised the cross-bridge mechanism to involve the new conformer as an important main player. The latter “microscopy” is unique and advantageous enabling continuous observation of various protein assemblies as they function. Direct observation of myosin-V’s movement along actin filaments revealed several unexpected behaviors such as foot-stomping of the leading head and unwinding of the coiled-coil tail. The potential contribution of these methods with intermediate spatial resolution is discussed.
Polavarapu, Prasad L.; Donahue, Emily A.; Shanmugam, Ganesh; Scalmani, Giovanni; Hawkins, Edward K.; Rizzo, Carmelo; Ibnusaud, Ibrahim; Thomas, Grace; Habel, Deenamma; Sebastian, Dellamol
2013-01-01
Electronic circular dichroism (ECD), optical rotatory dispersion (ORD), and vibrational circular dichroism (VCD) spectra of hibiscus acid dimethyl ester have been measured and analyzed in combination with quantum chemical calculations of corresponding spectra. These results, along with those reported previously for garcinia acid dimethyl ester, reveal that none of these three (ECD, ORD, or VCD) spectroscopic methods, in isolation, can unequivocally establish the absolute configurations of diastereomers. This deficiency is eliminated when a combined spectral analysis of either ECD and VCD or ORD and VCD methods is used. It is also found that the ambiguities in the assignment of absolute configurations of diastereomers may also be overcome when unpolarized vibrational absorption is included in the spectral analysis. PMID:21568330
Ghaffari, Farhad
1999-01-01
Unstructured grid Euler computations, performed at supersonic cruise speed, are presented for a proposed high speed civil transport configuration, designated as the Technology Concept Airplane (TCA) within the High Speed Research (HSR) Program. The numerical results are obtained for the complete TCA cruise configuration which includes the wing, fuselage, empennage, diverters, and flow through nacelles at Mach 2.4 for a range of angles-of-attack and sideslip. The computed surface and off-surface flow characteristics are analyzed and the pressure coefficient contours on the wing lower surface are shown to correlate reasonably well with the available pressure sensitive paint results, particularly, for the complex shock wave structures around the nacelles. The predicted longitudinal and lateral/directional performance characteristics are shown to correlate very well with the measured data across the examined range of angles-of-attack and sideslip. The results from the present effort have been documented into a NASA Controlled-Distribution report which is being presently reviewed for publication.
Fu, Yuan; Zhang, Da-peng; Xie, Xi-lin
2018-04-01
In this study, a vorticity vector-potential method for two-dimensional viscous incompressible rotating driven flows is developed in the time-dependent curvilinear coordinates. The method is applicable in both inertial and non-inertial frames of reference with the advantage of a fixed and regular calculation domain. The numerical method is applied to triangle and curved triangle configurations in constant and varying rotational angular velocity cases respectively. The evolutions of flow field are studied. The geostrophic effect, unsteady effect and curvature effect on the evolutions are discussed.
Energy Technology Data Exchange (ETDEWEB)
Schwarz, T.O.
2005-07-01
A block structured method for the simulation of the viscous flow around complex configurations is presented. The computational domain is discretized with overlapping meshes. The meshes are composed of individually created grids for the components of a configuration and an automatically generated Cartesian background grid. The background grid is a multi-block mesh with hanging grid nodes, which is adapted to the cell size of the component grids. The cells of the background grid can be cubes or cuboids. The overlapping grid approach simplifies the generation of block structured grids significantly. The flow computations are performed with a Navier-Stokes solver. The Chimera capabilities of the solver are extended by methods for the computation of interpolation coefficients and global forces in case of grid overlap on body surfaces. Additionally, a flux conservative boundary condition for the hanging grid nodes is implemented. The consistency and accuracy of the methods is proved by grid refinement studies. Validation test cases include a three element airfoil, a helicopter fuselage and an airplane in landing configuration. Numerical results obtained for Chimera meshes as well as conventional grids agree very well. The agreement with wind tunnel experiments is good. The computational costs for Chimera computations are slightly higher than for conventional grids. (orig.)
Directory of Open Access Journals (Sweden)
Fan Yuxin
2014-12-01
Full Text Available A fluid–structure interaction method combining a nonlinear finite element algorithm with a preconditioning finite volume method is proposed in this paper to simulate parachute transient dynamics. This method uses a three-dimensional membrane–cable fabric model to represent a parachute system at a highly folded configuration. The large shape change during parachute inflation is computed by the nonlinear Newton–Raphson iteration and the linear system equation is solved by the generalized minimal residual (GMRES method. A membrane wrinkling algorithm is also utilized to evaluate the special uniaxial tension state of membrane elements on the parachute canopy. In order to avoid large time expenses during structural nonlinear iteration, the implicit Hilber–Hughes–Taylor (HHT time integration method is employed. For the fluid dynamic simulations, the Roe and HLLC (Harten–Lax–van Leer contact scheme has been modified and extended to compute flow problems at all speeds. The lower–upper symmetric Gauss–Seidel (LU-SGS approximate factorization is applied to accelerate the numerical convergence speed. Finally, the test model of a highly folded C-9 parachute is simulated at a prescribed speed and the results show similar characteristics compared with experimental results and previous literature.
International Nuclear Information System (INIS)
Hirata, So
2003-01-01
We develop a symbolic manipulation program and program generator (Tensor Contraction Engine or TCE) that automatically derives the working equations of a well-defined model of second-quantized many-electron theories and synthesizes efficient parallel computer programs on the basis of these equations. Provided an ansatz of a many-electron theory model, TCE performs valid contractions of creation and annihilation operators according to Wick's theorem, consolidates identical terms, and reduces the expressions into the form of multiple tensor contractions acted by permutation operators. Subsequently, it determines the binary contraction order for each multiple tensor contraction with the minimal operation and memory cost, factorizes common binary contractions (defines intermediate tensors), and identifies reusable intermediates. The resulting ordered list of binary tensor contractions, additions, and index permutations is translated into an optimized program that is combined with the NWChem and UTChem computational chemistry software packages. The programs synthesized by TCE take advantage of spin symmetry, Abelian point-group symmetry, and index permutation symmetry at every stage of calculations to minimize the number of arithmetic operations and storage requirement, adjust the peak local memory usage by index range tiling, and support parallel I/O interfaces and dynamic load balancing for parallel executions. We demonstrate the utility of TCE through automatic derivation and implementation of parallel programs for various models of configuration-interaction theory (CISD, CISDT, CISDTQ), many-body perturbation theory[MBPT(2), MBPT(3), MBPT(4)], and coupled-cluster theory (LCCD, CCD, LCCSD, CCSD, QCISD, CCSDT, and CCSDTQ)
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.
International Nuclear Information System (INIS)
Honjou, Nobumitsu
2006-01-01
The energetics and electronic structure of the 1-5 2 Σ + and 1-3 2 Π states of CS + at and around the equilibrium internuclear distance R e for the CS X 1 Σ + state are studied by carrying out ab initio configuration interaction (CI) calculations. The spectroscopic constants of T e , ω e , and R e for the 1-4 2 Σ + , 1 2 Π, and 3 2 Π states are evaluated from the CI potential energy curves (PECs). The avoided crossing between the 2-3 2 Σ + PECs causes the 3 2 Σ + minimum and explains the observed high intensities for the photoionization from the CS X 1 Σ + state to both the 2-3 2 Σ + states. The avoided crossing between the 3-4 2 Σ + PECs produces the 3 2 Σ + maximum and 4 2 Σ + well minimum. The avoided crossing between the 2-3 2 Π PECs results in the 3 2 Π minimum and a small minimum spacing (0.14 eV) between the PECs
Kagenov, Anuar; Glazunov, Anatoliy; Kostyushin, Kirill; Eremin, Ivan; Shuvarikov, Vladimir
2017-10-01
This paper presents the results of numerical investigations of the interaction with the Mars surface of four supersonic jets of ExoMars landing platform propulsion system. The cases of impingement of supersonic jets on a curved surface are considered depending on the values of propulsion system thrust. According to the results of numerical studies are obtained the values of normal stresses on the surface of Mars at altitudes of 1.0, 0.5 and 0.3 meter to the surface of the landing. To define the occurring shear stresses Mohr-Coulomb theory was used. The maximum values of shear stresses were defined for the following types of soil of Mars: drift material, crusty to cloddy material, blocky material, sand and Mojave Mars simulant. The conducted evaluations showed, regardless of the propulsion system configuration, that when the final stage of the controlled landing of the ExoMars landing platform, the erosion of the Mars regolith would be insignificant. The estimates are consistent with the available data from previous Mars missions.
Directory of Open Access Journals (Sweden)
Elena - Mădălina VĂTĂMĂNESCU
2014-10-01
Full Text Available The paper approaches the common identity and common bond theories in analyzing the group patterns of interaction, their causes, processes and outcomes from a managerial perspective. The distinction between identity and bond referred to people’s different reasons for being in a group, stressing out whether they like the group as a whole — identity-based attachment, or they like individuals in the group — bond-based attachment. While members of the common identity groups reported feeling more attached to their group as a whole than to their fellow group members and tended to perceive others in the group as interchangeable, in bond-based attachment, people felt connected to each other and less to the group as a whole, loyalty or attraction to the group stemming from their attraction primarily to certain members in the group. At this level, the main question concerned with the particularities of common identity-based or common bond-based groups regarding social interaction, the participatory architecture of the group, the levels of personal and work engagement in acting like a cohesive group. In order to address pertinently this issue, the current work was focused on a qualitative research which comprised in-depth (semi-structured interviews with several project coordinators from non-governmental organizations (NGOs. Also, to make the investigation more complex and clear, the research relied on the social network analysis which was indicative of the group dynamics and configuration, highlighting the differences between common identity-based and common bond-based groups.
The Periodic Table as a Mnemonic Device for Writing Electronic Configurations.
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…
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....
Towards Automatic Testing of Reference Point Based Interactive Methods
Ojalehto, Vesa; Podkopaev, Dmitry; Miettinen, Kaisa
2016-01-01
In order to understand strengths and weaknesses of optimization algorithms, it is important to have access to different types of test problems, well defined performance indicators and analysis tools. Such tools are widely available for testing evolutionary multiobjective optimization algorithms. To our knowledge, there do not exist tools for analyzing the performance of interactive multiobjective optimization methods based on the reference point approach to communicating ...
Method and apparatus to image biological interactions in plants
Weisenberger, Andrew; Bonito, Gregory M.; Reid, Chantal D.; Smith, Mark Frederick
2015-12-22
A method to dynamically image the actual translocation of molecular compounds of interest in a plant root, root system, and rhizosphere without disturbing the root or the soil. The technique makes use of radioactive isotopes as tracers to label molecules of interest and to image their distribution in the plant and/or soil. The method allows for the study and imaging of various biological and biochemical interactions in the rhizosphere of a plant, including, but not limited to, mycorrhizal associations in such regions.
DEFF Research Database (Denmark)
Palmer, Michael H.; Camp, Philip J.; Hoffmann, Søren Vrønning
2012-01-01
The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2...
Analyzing Visibility Configurations.
Dachsbacher, C
2011-04-01
Many algorithms, such as level of detail rendering and occlusion culling methods, make decisions based on the degree of visibility of an object, but do not analyze the distribution, or structure, of the visible and occluded regions across surfaces. We present an efficient method to classify different visibility configurations and show how this can be used on top of existing methods based on visibility determination. We adapt co-occurrence matrices for visibility analysis and generalize them to operate on clusters of triangular surfaces instead of pixels. We employ machine learning techniques to reliably classify the thus extracted feature vectors. Our method allows perceptually motivated level of detail methods for real-time rendering applications by detecting configurations with expected visual masking. We exemplify the versatility of our method with an analysis of area light visibility configurations in ray tracing and an area-to-area visibility analysis suitable for hierarchical radiosity refinement. Initial results demonstrate the robustness, simplicity, and performance of our method in synthetic scenes, as well as real applications.
Covington, Cody L; Nicu, Valentin P; Polavarapu, Prasad L
2015-10-22
Quantum chemical (QC) predictions of vibrational circular dichroism (VCD) spectra for the keto form of 3-benzoylcamphor and conformationally flexible diacetates of spiroindicumide A and B are presented. The exciton chirality (EC) model has been briefly reviewed, and a procedure to evaluate the relevance of the EC model has been presented. The QC results are compared with literature experimental VCD spectra as well as with those obtained using the EC model for VCD. These comparisons reveal that the EC contributions to bisignate VCD couplets associated with the C═O stretching vibrations of benzoylcamphor, spiroindicumide A diacetate, and spiroindicumide B diacetate are only ∼30%, ∼3%, and ∼15%, respectively. With such meager EC contributions, the correct absolute configurations (ACs) suggested in the literature for spiroindicumide A diacetate and spiroindicumide B diacetate molecules using the EC concepts can be considered fortuitous. The possibilities for obtaining wrong AC predictions using the EC concepts for VCD are identified, and guidelines for the future use of this model are presented.
DASPfind: new efficient method to predict drug–target interactions
Ba Alawi, Wail
2016-03-16
Background Identification of novel drug–target interactions (DTIs) is important for drug discovery. Experimental determination of such DTIs is costly and time consuming, hence it necessitates the development of efficient computational methods for the accurate prediction of potential DTIs. To-date, many computational methods have been proposed for this purpose, but they suffer the drawback of a high rate of false positive predictions. Results Here, we developed a novel computational DTI prediction method, DASPfind. DASPfind uses simple paths of particular lengths inferred from a graph that describes DTIs, similarities between drugs, and similarities between the protein targets of drugs. We show that on average, over the four gold standard DTI datasets, DASPfind significantly outperforms other existing methods when the single top-ranked predictions are considered, resulting in 46.17 % of these predictions being correct, and it achieves 49.22 % correct single top ranked predictions when the set of all DTIs for a single drug is tested. Furthermore, we demonstrate that our method is best suited for predicting DTIs in cases of drugs with no known targets or with few known targets. We also show the practical use of DASPfind by generating novel predictions for the Ion Channel dataset and validating them manually. Conclusions DASPfind is a computational method for finding reliable new interactions between drugs and proteins. We show over six different DTI datasets that DASPfind outperforms other state-of-the-art methods when the single top-ranked predictions are considered, or when a drug with no known targets or with few known targets is considered. We illustrate the usefulness and practicality of DASPfind by predicting novel DTIs for the Ion Channel dataset. The validated predictions suggest that DASPfind can be used as an efficient method to identify correct DTIs, thus reducing the cost of necessary experimental verifications in the process of drug discovery. DASPfind
International Nuclear Information System (INIS)
Luna, M.; Chavez, I.; Cajas, D.; Santos, R.
2015-01-01
The study of thermal-hydraulic performance of a fixed bed nuclear reactor (FBNR) core and the effect of the porosity was studied by the CFD method with 'SolidWorks' software. The representative sections of three different packed beds arrangements were analyzed: face-centered cubic (FCC), body-centered cubic (BCC), and a pseudo-random, with values of porosity of 0.28, 0.33 and 0.53 respectively. The minimum coolant flow required to avoid the phase change for each one of the configurations was determined. The results show that the heat transfer rate increases when the porosity value decreases, and consequently the minimum coolant flow in each configuration. The results of minimum coolant flow were: 728.51 kg/s for the FCC structure, 372.72 kg/s for the BCC, and 304.96 kg/s for the pseudo-random. Meanwhile, the heat transfer coefficients in each packed bed were 6480 W/m 2 *K, 3718 W/m 2 *K and 3042 W/m 2 *K respectively. Finally the pressure drop was calculated, and the results were 0.588 MPa for FCC configuration, 0.033 MPa for BCC and 0.017 MPa for the pseudo-random one. This means that with a higher porosity, the fluid can circulate easier because there are fewer obstacles to cross, so there are fewer energy losses. (authors)
Microscopic methods for the interactions between complex nuclei
International Nuclear Information System (INIS)
Ikeda, Kiyomi; Tamagaki, Ryozo; Saito, Sakae; Horiuchi, Hisashi; Tohsaki-Suzuki, Akihiro.
1978-01-01
Microscopic study on composite-particle interaction performed in Japan is described in this paper. In chapter 1, brief historical description of the study is presented. In chapter 2, the theory of resonating group method (RGM) for describing microscopically the interaction between nuclei (clusters) is reviewed, and formulation on the description is presented. It is shown that the generator coordinate method (GCM) is a useful one for the description of interaction between shell model clusters, and that the kernels in the RGM are easily obtained from those of the GCM. The inter-cluster interaction can be well described by the orthogonality condition model (OCM). In chapter 3, the calculational procedures for the kernels of GCN, RGM and OCM and some properties related to their calculation are discussed. The GCM kernels for various types of systems are treated. The RGM kernels are evaluated by the integral transformation of GCM kernels. The problems related to the RGM norm kernel (RGM-NK) are discussed. The projection operator onto the Pauli-allowed state in OCM is obtained directly from the solution of the eigenvalue problem of RGM-NK. In chapter 4, the exchange kernels due to the antisymmetrization are derived in analytical way with the symbolical use of computer memory by taking the α + O 16 system as a typical example. New algorisms for deriving analytically the generator coordinate kernel (GCM kernel) are presented. In chapter 5, precise generalization of the Kohn-Hulthen-Kato variational method for scattering matrix is made for the purpose of microscopic study of reactions between complex nuclei with many channels coupled. (Kato, T.)
Dogramaci, Yunus; Kalaci, Aydiner; Sevinç, Teoman Toni; Esen, Erdinc; Komurcu, Mahmut; Yanat, Ahmet Nedim
2008-09-01
This study compares the mechanical properties of modified Kessler and double-modified Kessler flexor tendon repair techniques and evaluates simple modifications on both methods. Forty fresh sheep flexor tendons were divided equally into four groups. A transverse sharp cut was done in the middle of each tendon and then repaired with modified Kessler technique, modified Kessler with additional purchase point in the midpoint of each longitudinal strand, double-modified Kessler technique, or a combination of outer Kessler and inner cruciate configuration based on double-modified Kessler technique. The tendons were tested in a tensile testing machine to assess the mechanical performance of the repairs. Outcome measures included gap formation and ultimate forces. The gap strengths of the double-modified Kessler technique (30.85 N, SD 1.90) and double-modified Kessler technique with inner cruciate configuration (33.60 N, SD 4.64) were statistically significantly greater than that of the two-strand modified Kessler (22.56 N, SD 3.44) and modified Kessler with additional purchase configuration (21.75 N, SD 4.03; Tukey honestly significant difference test, P purchase point in modified Kessler repair or changing the inner strand configuration in double-modified Kessler repair. The results of this study show that the number of strands across the repair site together with the number of locking loops clearly affects the strength of the repair; meanwhile, the longitudinal strand orientation and number of purchase points in a single loop did not affect its strength.
Directory of Open Access Journals (Sweden)
Takanori Kiguchi, Kenta Aoyagi, Yoshitaka Ehara, Hiroshi Funakubo, Tomoaki Yamada, Noritaka Usami and Toyohiko J Konno
2011-01-01
Full Text Available We have studied the strain field around the 90° domains and misfit dislocations in PbTiO3/SrTiO3 (001 epitaxial thin films, at the nanoscale, using the geometric phase analysis (GPA combined with high-resolution transmission electron microscopy (HRTEM and high-angle annular dark field––scanning transmission electron microscopy (HAADF-STEM. The films typically contain a combination of a/c-mixed domains and misfit dislocations. The PbTiO3 layer was composed from the two types of the a-domain (90° domain: a typical a/c-mixed domain configuration where a-domains are 20–30 nm wide and nano sized domains with a width of about 3 nm. In the latter case, the nano sized a-domain does not contact the film/substrate interface; it remains far from the interface and stems from the misfit dislocation. Strain maps obtained from the GPA of HRTEM images show the elastic interaction between the a-domain and the dislocations. The normal strain field and lattice rotation match each other between them. Strain maps reveal that the a-domain nucleation takes place at the misfit dislocation. The lattice rotation around the misfit dislocation triggers the nucleation of the a-domain; the normal strains around the misfit dislocation relax the residual strain in a-domain; then, the a-domain growth takes place, accompanying the introduction of the additional dislocation perpendicular to the misfit dislocation and the dissociation of the dislocations into two pairs of partial dislocations with an APB, which is the bottom boundary of the a-domain. The novel mechanism of the nucleation and growth of 90° domain in PbTiO3/SrTiO3 epitaxial system has been proposed based on above the results.
Three methods for estimating a range of vehicular interactions
Krbálek, Milan; Apeltauer, Jiří; Apeltauer, Tomáš; Szabová, Zuzana
2018-02-01
We present three different approaches how to estimate the number of preceding cars influencing a decision-making procedure of a given driver moving in saturated traffic flows. The first method is based on correlation analysis, the second one evaluates (quantitatively) deviations from the main assumption in the convolution theorem for probability, and the third one operates with advanced instruments of the theory of counting processes (statistical rigidity). We demonstrate that universally-accepted premise on short-ranged traffic interactions may not be correct. All methods introduced have revealed that minimum number of actively-followed vehicles is two. It supports an actual idea that vehicular interactions are, in fact, middle-ranged. Furthermore, consistency between the estimations used is surprisingly credible. In all cases we have found that the interaction range (the number of actively-followed vehicles) drops with traffic density. Whereas drivers moving in congested regimes with lower density (around 30 vehicles per kilometer) react on four or five neighbors, drivers moving in high-density flows respond to two predecessors only.
Quantitative Sociodynamics Stochastic Methods and Models of Social Interaction Processes
Helbing, Dirk
2010-01-01
This new edition of Quantitative Sociodynamics presents a general strategy for interdisciplinary model building and its application to a quantitative description of behavioral changes based on social interaction processes. Originally, the crucial methods for the modeling of complex systems (stochastic methods and nonlinear dynamics) were developed in physics and mathematics, but they have very often proven their explanatory power in chemistry, biology, economics and the social sciences as well. Quantitative Sociodynamics provides a unified and comprehensive overview of the different stochastic methods, their interrelations and properties. In addition, it introduces important concepts from nonlinear dynamics (e.g. synergetics, chaos theory). The applicability of these fascinating concepts to social phenomena is carefully discussed. By incorporating decision-theoretical approaches, a fundamental dynamic model is obtained, which opens new perspectives in the social sciences. It includes many established models a...
DASPfind: new efficient method to predict drug–target interactions
Ba Alawi, Wail; Soufan, Othman; Essack, Magbubah; Kalnis, Panos; Bajic, Vladimir B.
2016-01-01
DASPfind is a computational method for finding reliable new interactions between drugs and proteins. We show over six different DTI datasets that DASPfind outperforms other state-of-the-art methods when the single top-ranked predictions are considered, or when a drug with no known targets or with few known targets is considered. We illustrate the usefulness and practicality of DASPfind by predicting novel DTIs for the Ion Channel dataset. The validated predictions suggest that DASPfind can be used as an efficient method to identify correct DTIs, thus reducing the cost of necessary experimental verifications in the process of drug discovery. DASPfind can be accessed online at: http://www.cbrc.kaust.edu.sa/daspfind.
Quantitative sociodynamics stochastic methods and models of social interaction processes
Helbing, Dirk
1995-01-01
Quantitative Sociodynamics presents a general strategy for interdisciplinary model building and its application to a quantitative description of behavioural changes based on social interaction processes. Originally, the crucial methods for the modeling of complex systems (stochastic methods and nonlinear dynamics) were developed in physics but they have very often proved their explanatory power in chemistry, biology, economics and the social sciences. Quantitative Sociodynamics provides a unified and comprehensive overview of the different stochastic methods, their interrelations and properties. In addition, it introduces the most important concepts from nonlinear dynamics (synergetics, chaos theory). The applicability of these fascinating concepts to social phenomena is carefully discussed. By incorporating decision-theoretical approaches a very fundamental dynamic model is obtained which seems to open new perspectives in the social sciences. It includes many established models as special cases, e.g. the log...
A Simple Method to Determine the "R" or "S" Configuration of Molecules with an Axis of Chirality
Wang, Cunde; Wu, Weiming
2011-01-01
A simple method for the "R" or "S" designation of molecules with an axis of chirality is described. The method involves projection of the substituents along the chiral axis, utilizes the Cahn-Ingold-Prelog sequence rules in assigning priority to the substituents, is easy to use, and has broad applicability. (Contains 5 figures.)
An empirical comparison of several recent epistatic interaction detection methods.
Wang, Yue; Liu, Guimei; Feng, Mengling; Wong, Limsoon
2011-11-01
Many new methods have recently been proposed for detecting epistatic interactions in GWAS data. There is, however, no in-depth independent comparison of these methods yet. Five recent methods-TEAM, BOOST, SNPHarvester, SNPRuler and Screen and Clean (SC)-are evaluated here in terms of power, type-1 error rate, scalability and completeness. In terms of power, TEAM performs best on data with main effect and BOOST performs best on data without main effect. In terms of type-1 error rate, TEAM and BOOST have higher type-1 error rates than SNPRuler and SNPHarvester. SC does not control type-1 error rate well. In terms of scalability, we tested the five methods using a dataset with 100 000 SNPs on a 64 bit Ubuntu system, with Intel (R) Xeon(R) CPU 2.66 GHz, 16 GB memory. TEAM takes ~36 days to finish and SNPRuler reports heap allocation problems. BOOST scales up to 100 000 SNPs and the cost is much lower than that of TEAM. SC and SNPHarvester are the most scalable. In terms of completeness, we study how frequently the pruning techniques employed by these methods incorrectly prune away the most significant epistatic interactions. We find that, on average, 20% of datasets without main effect and 60% of datasets with main effect are pruned incorrectly by BOOST, SNPRuler and SNPHarvester. The software for the five methods tested are available from the URLs below. TEAM: http://csbio.unc.edu/epistasis/download.php BOOST: http://ihome.ust.hk/~eeyang/papers.html. SNPHarvester: http://bioinformatics.ust.hk/SNPHarvester.html. SNPRuler: http://bioinformatics.ust.hk/SNPRuler.zip. Screen and Clean: http://wpicr.wpic.pitt.edu/WPICCompGen/. wangyue@nus.edu.sg.
Chudnovsky, A.; Dolgopolsky, A.; Kachanov, M.
1987-01-01
The elastic interactions of a two-dimensional configuration consisting of a crack with an array of microcracks located near the tip are studied. The general form of the solution is based on the potential representations and approximations of tractions on the microcracks by polynomials. In the second part, the technique is applied to two simple two-dimensional configurations involving one and two microcracks. The problems of stress shielding and stress amplification (the reduction or increase of the effective stress intensity factor due to the presence of microcracks) are discussed, and the refinements introduced by higher order polynomial approximations are illustrated.
Data analysis through interactive computer animation method (DATICAM)
International Nuclear Information System (INIS)
Curtis, J.N.; Schwieder, D.H.
1983-01-01
DATICAM is an interactive computer animation method designed to aid in the analysis of nuclear research data. DATICAM was developed at the Idaho National Engineering Laboratory (INEL) by EG and G Idaho, Inc. INEL analysts use DATICAM to produce computer codes that are better able to predict the behavior of nuclear power reactors. In addition to increased code accuracy, DATICAM has saved manpower and computer costs. DATICAM has been generalized to assist in the data analysis of virtually any data-producing dynamic process
Application of smart phone on interactive teaching methods in ophthalmology
Directory of Open Access Journals (Sweden)
Xiao-Li Ma
2016-06-01
Full Text Available Smart phones as a symbol of the mobile Internet appears in college classroom, which is not only a challenge, but also a great opportunities of education information. This paper applied smart phones as the carrier of the "Internet" into ophthalmology classroom. Smart phones has a lot of features, such as rich teaching resources, diverse learning methods, flexible learning time, collating and recording capabilities and the timely, comprehensive and accurate teaching feedback so on, and could be used in case teaching and interactive teaching. The implementation of smart phones into ophthalmology classroom could inspire the learning enthusiasm of the students, enhance the quality of teaching, eventually improve teaching effects.
Fuel coolant interaction experiment by direct electrical heating method
International Nuclear Information System (INIS)
Takeda, Tsuneo; Hirano, Kenmei
1979-01-01
In the PCM (Power Cooling Mismatch) experiments, the FCI (Fuel Coolant Interaction) test is one of necessary tests in order to predict various phenomena that occur during PCM in the core. A direct electrical heating method is used for the FCI tests for fuel pellet temperature of over 1000 0 C. Therefore, preheating is required before initiating the direct electrical heating. The fuel pin used in the FCI tests is typical LWR fuel element, which is surrounded by coolant water. It is undersirable to heat up the coolant water during preheating of the fuel pin. Therefore, a zirconia (ZrO 2 ) pellet which is similar to a UO 2 pellet in physical and chemical properties is used. Electric property (electric conductivity) of ZrO 2 is particularly suitable for direct electrical heating as in the case of UO 2 . In this experiment, ZrO 2 pellet (melting point 2500 0 C) melting was achieved by use of both preheating and direct electrical heating. Temperature changes of coolant and fuel surface, as well as the pressure change of coolant water, were measured. The molten fuel interacted with the coolant and generated shock waves. A portion of this molten fuel fragmented into small particles during this interaction. The peak pressure of the observed shock wave was about 35 bars. The damaged fuel pin was photographed after disassembly. This report shows the measured coolant pressure changes and the coolant temperature changes, as well as photographs of damaged fuel pin and fuel fragments. (author)
Stirling Engine Configuration Selection
Directory of Open Access Journals (Sweden)
Jose Egas
2018-03-01
Full Text Available Unlike internal combustion engines, Stirling engines can be designed to work with many drive mechanisms based on the three primary configurations, alpha, beta and gamma. Hundreds of different combinations of configuration and mechanical drives have been proposed. Few succeed beyond prototypes. A reason for poor success is the use of inappropriate configuration and drive mechanisms, which leads to low power to weight ratio and reduced economic viability. The large number of options, the lack of an objective comparison method, and the absence of a selection criteria force designers to make random choices. In this article, the pressure—volume diagrams and compression ratios of machines of equal dimensions, using the main (alpha, beta and gamma crank based configurations as well as rhombic drive and Ross yoke mechanisms, are obtained. The existence of a direct relation between the optimum compression ratio and the temperature ratio is derived from the ideal Stirling cycle, and the usability of an empirical low temperature difference compression ratio equation for high temperature difference applications is tested using experimental data. It is shown that each machine has a different compression ratio, making it more or less suitable for a specific application, depending on the temperature difference reachable.
Interaction analysis method for the Hanford Waste Vitrification Plant
International Nuclear Information System (INIS)
Grant, P.R.; Deshotels, R.L.; Van Katwijk, C.
1993-01-01
In order to anticipate potential problems as early as possible during the design effort, a method for interaction analysis was developed to meet the specific hazards of the Hanford Waste Vitrification Plant (HWVP). The requirement for interaction analysis is given in DOE Order 6430.1B and DOE-STD-1021-92. The purpose of the interaction analysis is to ensure that non-safety class items will not fail in a manner that will adversely affect the ability of any safety class item to perform its safety function. In the HWVP there are few structures, equipment, or controls that are safety class (those with a direct safety function, i.e., confinement of waste). In addition to damage due to failure of non-safety class items as a result of natural phenomena, threats to HWVP safety class items include the following: room flooding from firewater, leakage of chemically reactive liquids, high-pressure gas impingement from leaking piping, rocket-type impact from broken pressurized gas cylinders, loss of control of mobile equipment, cryogenic liquid spill, fire, and smoke. The time needed to perform the interaction analysis is minimized by consolidating safety class items into segregated areas. Each area containing safety class items is evaluated, and any potential threat to the safety functions is noted. After relocation of safety class items is considered, items that pose a threat are generally upgraded to eliminate the threat to the safety class items. Upgraded items are designed to not fail under the conditions being evaluated. Upgrading is the preferred option when relocation is not possible. Other options are to provide barriers, design the safety class item not to be damaged by failed items, or rely on redundancy and isolation from local threats. The upgraded features of non-safety class items are designed to the same quality standards as the safety class items
Confinement and hadron-hadron interactions by general relativistic methods
Recami, Erasmo
By postulating covariance of physical laws under global dilations, one can describe gravitational and strong interactions in a unified way. Namely, in terms of the new discrete dilational degree of freedom, our cosmos and hadrons can be regarded as finite, similar systems. And a discrete hierarchy of finite ``universes'' may be defined, which are governed by fields with strengths inversally proportional to their radii; in each universe an Equivalence Principle holds, so that the relevant field can be there geometrized. Scaled-down Einstein equations -with cosmological term- are assumed to hold inside hadrons (= strong micro-cosmoses); and they yield in a natural way classical confinement, as well as ``asymptotic freedom'', of the hadron constituents. In other words, the association of strong micro-universes of Friedmann type with hadrons (i.e., applying the methods of General Relativity to subnuclear particle physics) allows avoiding recourse to phenomenological models such as the Bag Model. Inside hadrons we have to deal with a tensorial field (= strong gravity), and hadron constituents are supposed to exchange spin-2 ``gluons''. Our approach allows us also to write down a tensorial, bi-scale field theory of hadron-hadron interactions, based on modified Einstein-type equations here proposed for strong interactions in our space. We obtain in particular: (i) the correct Yukawa behaviour of the strong scalar potential at the static limit and for r>~l fm; (ii) the value of hadron radii. As a byproduct, we derive a whole ``numerology'', connecting our gravitational cosmos with the strong micro-cosmoses (hadrons), such that it does imply no variation of G with the epoch. Finally, since a structute of the ``micro-universe'' type seems to be characteristic even of leptons, a hope for the future is including also weak interactions in our classical unification of the fundamental forces.
International Nuclear Information System (INIS)
Roche, C.T.; Strauss, M.G.; Brenner, R.
1984-01-01
The spatial linearity and resolution of Anger-type neutron-position scintillation detectors are studied using a semi-empirical model. Detector optics with either an air gap or optical grease between the scintillator and the dispersive light guide are considered. Three signal processing methods which truncate signals from PMT's distant from the scintillation are compared with the linear resistive weighting method. Air gap optics yields a 15% improvement in spatial resolution and 50% reduction in differential and integral nonlinearity relative to grease coupled optics, using linear processing. Using signal truncation instead of linear processing improves the resolution 15-20% for the air gap and 20-30% for the grease coupling case. Thus, the initial discrepancy in the resolution between the two optics nearly vanished, however the linearity of the grease coupled system is still significantly poorer
An interactive website for analytical method comparison and bias estimation.
Bahar, Burak; Tuncel, Ayse F; Holmes, Earle W; Holmes, Daniel T
2017-12-01
Regulatory standards mandate laboratories to perform studies to ensure accuracy and reliability of their test results. Method comparison and bias estimation are important components of these studies. We developed an interactive website for evaluating the relative performance of two analytical methods using R programming language tools. The website can be accessed at https://bahar.shinyapps.io/method_compare/. The site has an easy-to-use interface that allows both copy-pasting and manual entry of data. It also allows selection of a regression model and creation of regression and difference plots. Available regression models include Ordinary Least Squares, Weighted-Ordinary Least Squares, Deming, Weighted-Deming, Passing-Bablok and Passing-Bablok for large datasets. The server processes the data and generates downloadable reports in PDF or HTML format. Our website provides clinical laboratories a practical way to assess the relative performance of two analytical methods. Copyright © 2017 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.
Kernel Method Based Human Model for Enhancing Interactive Evolutionary Optimization
Zhao, Qiangfu; Liu, Yong
2015-01-01
A fitness landscape presents the relationship between individual and its reproductive success in evolutionary computation (EC). However, discrete and approximate landscape in an original search space may not support enough and accurate information for EC search, especially in interactive EC (IEC). The fitness landscape of human subjective evaluation in IEC is very difficult and impossible to model, even with a hypothesis of what its definition might be. In this paper, we propose a method to establish a human model in projected high dimensional search space by kernel classification for enhancing IEC search. Because bivalent logic is a simplest perceptual paradigm, the human model is established by considering this paradigm principle. In feature space, we design a linear classifier as a human model to obtain user preference knowledge, which cannot be supported linearly in original discrete search space. The human model is established by this method for predicting potential perceptual knowledge of human. With the human model, we design an evolution control method to enhance IEC search. From experimental evaluation results with a pseudo-IEC user, our proposed model and method can enhance IEC search significantly. PMID:25879050
Development of MCAERO wing design panel method with interactive graphics module
Hawk, J. D.; Bristow, D. R.
1984-01-01
A reliable and efficient iterative method has been developed for designing wing section contours corresponding to a prescribed subcritical pressure distribution. The design process is initialized by using MCAERO (MCAIR 3-D Subsonic Potential Flow Analysis Code) to analyze a baseline configuration. A second program DMCAERO is then used to calculate a matrix containing the partial derivative of potential at each control point with respect to each unknown geometry parameter by applying a first-order expansion to the baseline equations in MCAERO. This matrix is calculated only once but is used in each iteration cycle to calculate the geometry perturbation and to analyze the perturbed geometry. The potential on the new geometry is calculated by linear extrapolation from the baseline solution. This extrapolated potential is converted to velocity by numerical differentiation, and velocity is converted to pressure by using Bernoulli's equation. There is an interactive graphics option which allows the user to graphically display the results of the design process and to interactively change either the geometry or the prescribed pressure distribution.
Soil-structure interaction - a general method to calculate soil impedance
International Nuclear Information System (INIS)
Farvacque, M.; Gantenbein, F.
1983-01-01
A correct analysis of the seismic response of nuclear power plant buildings needs to take into account the soil structure interaction. The most classical and simple method consists in characterizing the soil by a stiffness and a damping function for each component of the translation and rotation of the foundation. In a more exact way an impedance function of the frequency may be introduced. Literature provides data to estimate these coefficients for simple soil and foundation configurations and using linear hypothesis. This paper presents a general method to calculate soil impedances which is based on the computation of the impulsive response of the soil using an axisymmetric 2D finite element Code (INCA). The Fourier transform of this response is made in the time interval before the return of the reflected waves on the boundaries of the F.E. domain. This procedure which limits the perturbing effects of the reflections is improved by introducing absorbing boundary elements. A parametric study for homogeneous and layered soils has been carried out using this method. (orig.)
Using Dictogloss As An Interactive Method Of Teaching Listening Comprehension
Directory of Open Access Journals (Sweden)
Ramlatu Jibir-Daura
2013-07-01
Full Text Available Listening is one of the important language skills. Traditionally, listening skills have been taught in isolation or it is sometimes combined with speaking tasks. Dictogloss is an interactive method which promotes cooperative learning and can assist in the development of both the teacher and students’ listening skills. Unlike in the traditional method of dictation, in dictogloss only the gist of the text is expected to be produced by the students. To find the usefulness of the method in a second language learning context, twenty BA ED (Hausa one hundred level students from the Language Arts section of the Ahmadu Bello University were used. Two texts, one from ‘Oliver Twist’ and the other was ‘The Seven Voyages of Simbad’. These were dictated to the students, one for each day. The result of the second task was recorded. The first exercise served as practice for the students to become familiar with the procedure. Although it is a new procedure, the results showed an improvement from the results of the first task. The students enjoyed the excercise and were willing to continue the next day even though the first results were not very good. Recommendations were given on how second language teachers could use dictogloss to their advantage for cooperative learning in listening comprehension classes.
Interacting multiagent systems kinetic equations and Monte Carlo methods
Pareschi, Lorenzo
2014-01-01
The description of emerging collective phenomena and self-organization in systems composed of large numbers of individuals has gained increasing interest from various research communities in biology, ecology, robotics and control theory, as well as sociology and economics. Applied mathematics is concerned with the construction, analysis and interpretation of mathematical models that can shed light on significant problems of the natural sciences as well as our daily lives. To this set of problems belongs the description of the collective behaviours of complex systems composed by a large enough number of individuals. Examples of such systems are interacting agents in a financial market, potential voters during political elections, or groups of animals with a tendency to flock or herd. Among other possible approaches, this book provides a step-by-step introduction to the mathematical modelling based on a mesoscopic description and the construction of efficient simulation algorithms by Monte Carlo methods. The ar...
Viscous Design of TCA Configuration
Krist, Steven E.; Bauer, Steven X. S.; Campbell, Richard L.
1999-01-01
The goal in this effort is to redesign the baseline TCA configuration for improved performance at both supersonic and transonic cruise. Viscous analyses are conducted with OVERFLOW, a Navier-Stokes code for overset grids, using PEGSUS to compute the interpolations between overset grids. Viscous designs are conducted with OVERDISC, a script which couples OVERFLOW with the Constrained Direct Iterative Surface Curvature (CDISC) inverse design method. The successful execution of any computational fluid dynamics (CFD) based aerodynamic design method for complex configurations requires an efficient method for regenerating the computational grids to account for modifications to the configuration shape. The first section of this presentation deals with the automated regridding procedure used to generate overset grids for the fuselage/wing/diverter/nacelle configurations analysed in this effort. The second section outlines the procedures utilized to conduct OVERDISC inverse designs. The third section briefly covers the work conducted by Dick Campbell, in which a dual-point design at Mach 2.4 and 0.9 was attempted using OVERDISC; the initial configuration from which this design effort was started is an early version of the optimized shape for the TCA configuration developed by the Boeing Commercial Airplane Group (BCAG), which eventually evolved into the NCV design. The final section presents results from application of the Natural Flow Wing design philosophy to the TCA configuration.
Energy Technology Data Exchange (ETDEWEB)
Geslot, Benoit; Pepino, Alexandra; Blaise, Patrick; Mellier, Frederic [CEA, DEN, DER/SPEx, Cadarache, F-13108 St Paul Lez Durance (France); Lecouey, Jean-Luc [LPC Caen, ENSICAEN, Universite de Caen, CNRS/IN2P3, 6 Bd. Marechal Juin 14050 Caen cedex (France); Carta, Mario [ENEA, UTFISST-REANUC, C.R. Casaccia, S.P.040 via Anguillarese 301, 00123 S. Maria Di Galeria, Roma (Italy); Kochetkov, Anatoly; Vittiglio, Guido [SCK.CEN, Belgian Nuclear Research Centre, Boeretang 200, BE-2400, Mol (Belgium); Billebaud, Annick [LPSC, CNRS, IN2P3/UJF/INPG, 53 Avenue des Martyrs, 38026 Grenoble cedex (France)
2015-07-01
A pile noise measurement campaign has been conducted by the CEA in the VENUS-F reactor (SCK-CEN, Mol Belgium) in April 2011 in the reference critical configuration of the GUINEVERE experimental program. The experimental setup made it possible to estimate the core kinetic parameters: the prompt neutron decay constant, the delayed neutron fraction and the generation time. A precise assessment of these constants is of prime importance. In particular, the effective delayed neutron fraction is used to normalize and compare calculated reactivities of different subcritical configurations, obtained by modifying either the core layout or the control rods position, with experimental ones deduced from the analysis of measurements. This paper presents results obtained with a CEA-developed time stamping acquisition system. Data were analyzed using Rossi-α and Feynman-α methods. Results were normalized to reactor power using a calibrated fission chamber with a deposit of Np-237. Calculated factors were necessary to the analysis: the Diven factor was computed by the ENEA (Italy) and the power calibration factor by the CNRS/IN2P3/LPC Caen. Results deduced with both methods are consistent with respect to calculated quantities. Recommended values are given by the Rossi-α estimator, that was found to be the most robust. The neutron generation time was found equal to 0.438 ± 0.009 μs and the effective delayed neutron fraction is 765 ± 8 pcm. Discrepancies with the calculated value (722 pcm, calculation from ENEA) are satisfactory: -5.6% for the Rossi-α estimate and -2.7% for the Feynman-α estimate. (authors)
Software configuration management
International Nuclear Information System (INIS)
Arribas Peces, E.; Martin Faraldo, P.
1993-01-01
Software Configuration Management is directed towards identifying system configuration at specific points of its life cycle, so as to control changes to the configuration and to maintain the integrity and traceability of the configuration throughout its life. SCM functions and tasks are presented in the paper
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...
Modified momentum exchange method for fluid-particle interactions in the lattice Boltzmann method.
Hu, Yang; Li, Decai; Shu, Shi; Niu, Xiaodong
2015-03-01
In this paper, a modified momentum exchange method for fluid-particle interactions is proposed based on the finite-volume lattice Boltzmann method. The idea of the improvement is to remove the restriction that the boundary points must be set as the midpoints of the grid lines or the intersection of the grid lines with the solid boundaries. The particle surface is represented by a set of arc (area) elements, and the interior fluid is used which the geometric conservation law is naturally satisfied. The interactions between fluid and arc (area) elements of particle boundary are considered using the momentum exchange method, and the mass of the fluid particles which collide with an arc (area) element is obtained by means of numerical integration in the control volume. The fluid field is corrected with the help of the smooth kernel function. Moreover, a generalized explicit time marching scheme is introduced to resolve the motion of particle in the problems with the ratio of particle density to fluid density is close to or less than 1. Finally, some numerical case studies of particle sedimentation are carried out to validate the present method. The corresponding results have a good agreement with the previous literature, which strongly demonstrates the capability of the improved method.
CURVE LSFIT, Gamma Spectrometer Calibration by Interactive Fitting Method
International Nuclear Information System (INIS)
Olson, D.G.
1992-01-01
1 - Description of program or function: CURVE and LSFIT are interactive programs designed to obtain the best data fit to an arbitrary curve. CURVE finds the type of fitting routine which produces the best curve. The types of fitting routines available are linear regression, exponential, logarithmic, power, least squares polynomial, and spline. LSFIT produces a reliable calibration curve for gamma ray spectrometry by using the uncertainty value associated with each data point. LSFIT is intended for use where an entire efficiency curve is to be made starting at 30 KeV and continuing to 1836 KeV. It creates calibration curves using up to three least squares polynomial fits to produce the best curve for photon energies above 120 KeV and a spline function to combine these fitted points with a best fit for points below 120 KeV. 2 - Method of solution: The quality of fit is tested by comparing the measured y-value to the y-value calculated from the fitted curve. The fractional difference between these two values is printed for the evaluation of the quality of the fit. 3 - Restrictions on the complexity of the problem - Maxima of: 2000 data points calibration curve output (LSFIT) 30 input data points 3 least squares polynomial fits (LSFIT) The least squares polynomial fit requires that the number of data points used exceed the degree of fit by at least two
DEFF Research Database (Denmark)
Silcowitz, Morten; Niebe, Sarah Maria; Erleben, Kenny
2009-01-01
contact response. In this paper, we present a new approach to contact force determination. We reformulate the contact force problem as a nonlinear root search problem, using a Fischer function. We solve this problem using a generalized Newton method. Our new Fischer - Newton method shows improved...... qualities for specific configurations where the most widespread alternative, the Projected Gauss-Seidel method, fails. Experiments show superior convergence properties of the exact Fischer - Newton method....
Projected Gauss-Seidel subspace minimization method for interactive rigid body dynamics
DEFF Research Database (Denmark)
Silcowitz-Hansen, Morten; Abel, Sarah Maria Niebe; Erleben, Kenny
2010-01-01
artifacts such as viscous or damped contact response. In this paper, we present a new approach to contact force determination. We formulate the contact force problem as a nonlinear complementarity problem, and discretize the problem to derive the Projected Gauss–Seidel method. We combine the Projected Gauss......–Seidel method with a subspace minimization method. Our new method shows improved qualities and superior convergence properties for specific configurations....
Hokanson, K. J.; Devito, K.; Mendoza, C. A.
2017-12-01
The Boreal Plain (BP) region of Canada, a landscape characterized by low-relief, a sub-humid climate and heterogeneous glacial landforms, is experiencing unprecedented anthropogenic and natural disturbance, including climate change and oil & gas operations. Understanding the controls on and the natural variability of water table position, and subsequently predicting changes in water table position under varying physical and climatic scenarios will become important as water security becomes increasingly threatened. The BP is composed of a mosaic of forestland, wetland, and aquatic land covers that contrast in dominant vegetation cover, evapotranspiration, and soil storage that, in turn, influence water table configurations. Additionally, these land-covers overlie heterogeneous glacial landforms with large contrasts in storage and hydraulic properties which, when coupled with wet-dry climate cycles, result in complex water table distributions in time and space. Several forestland-wetland-pond complexes were selected at the Utikuma Research Study Area (URSA) over three distinct surficial geologic materials (glacial fluvial outwash, stagnant ice moraine, lacustrine clay plain) to explore the roles of climate (cumulative departure from the long term yearly mean precipitation), geology, topographic position, and land cover on water table configurations over 15 years (2002 - 2016). In the absence of large groundwater flow systems, local relief and shallow low conductivity substrates promote the formation of near-surface water tables that are less susceptible to climate variation, regardless of topography. Furthermore, in areas of increased storage, wet and dry climate conditions can result in appreciably different water table configurations over time, ranging from mounds to hydraulic depressions, depending on the arrangement of land-covers, dominant surficial geology, and substrate layering.
Phases of strongly-interacting matter with functional methods
International Nuclear Information System (INIS)
Mitter, M.
2012-01-01
Non-perturbative aspects of strongly-interacting matter, in particular at non-vanishing temperatures, are investigated with functional methods. The consequences of confinement in terms of a linearly rising static quark potential arising from an infrared singular quark 4-point function are studied. Such a singularity is only consistent for a specific color structure and implies the existence of similar singularities in special color structures of n-point functions with n>3. A simple explanation for Casimir scaling is found within this mechanism of confinement.The deconfinement transition of fundamentally charged scalar and quark matter is investigated in terms of center symmetry. Novel dual order parameters are introduced that can be obtained from the corresponding matter propagators. In the case of quark matter the new order parameter compares well with the dual chiral condensate, with the advantage that no regularization is necessary even at non-vanishing quark masses.The influence of the axial anomaly on the chiral transition is studied in terms of a 't Hooft determinant with quarks and mesons as effective degrees of freedom in the functional renormalization group. In the case of two quark flavors, the calculated temperature dependent determinant results in a decrease of the anomalous eta'-mass close to the chiral transition temperature. This is connected to a partial Z(2) restoration at the chiral transition instead of the restoration of full axial U(1). With 2+1 quark flavors and a temperature independent 't Hooft term, the chiral transition is found to be of second order with three dimensional O(4) critical exponents in the limit of vanishing up and down quark mass, whereas a first-order transition is seen without U(1) violation. (author) [de
Fragment molecular orbital method for studying lanthanide interactions with proteins
Energy Technology Data Exchange (ETDEWEB)
Tsushima, Satoru [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Biophysics; Komeiji, Y. [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan); Mochizuki, Y. [Rikkyo Univ., Tokyo (Japan)
2017-06-01
The binding affinity of the calcium-binding protein calmodulin towards Eu{sup 3+} was studied as a model for lanthanide protein interactions in the large family of ''EF-hand'' calcium-binding proteins.
International Nuclear Information System (INIS)
Burgess, M.
1994-06-01
A high level description language is presented for the purpose of automatically configuring large heterogeneous networked unix environments, based on class-oriented abstractions. The configuration engine is portable and easily extensible
MICROCONTROLLER PIN CONFIGURATION TOOL
Bhaskar Joshi; F. Mohammed Rizwan; Dr. Rajashree Shettar
2012-01-01
Configuring the micro controller with large number of pins is tedious. Latest Infine on microcontroller contains more than 200 pins and each pin has classes of signals. Therefore the complexity of the microcontroller is growing. It evolves looking into thousands of pages of user manual. For a user it will take days to configure the microcontroller with the peripherals. We need an automated tool to configure the microcontroller so that the user can configure the microcontroller without having ...
Li, Chuanxi; Chen, Peng; Wang, Rujing; Wang, Xiujie; Su, Yaru; Li, Jinyan
2014-01-01
Mining Protein-Protein Interactions (PPIs) from the fast-growing biomedical literature resources has been proven as an effective approach for the identifi cation of biological regulatory networks. This paper presents a novel method based on the idea
Energy Technology Data Exchange (ETDEWEB)
Fang, Dongfan, E-mail: fangdongfan1208@126.com; Sun, Qizhi; Zhao, Xiaoming; Jia, Yuesong [Key Laboratory of Pulsed Power, Institute of Fluid Physics, CAEP, P. O. Box 919-108, Mianyang, Sichuan 621999 (China)
2014-05-15
A 633 nm laser interferometer has been designed based on a novel concept, which, without the acousto-optic modulator or the demodulator circuit, adopts the fibers to connect all elements except photodetectors and oscilloscope in this system to make it more compact, portable, and efficient. The noteworthy feature is to mathematically compare the two divided interference signals, which have the same phase-shift caused by the electron density but possess the different initial phase and low angular frequencies. It is possible to read the plasma density directly on the oscilloscope by our original mathematic demodulation method without a camera. Based on the Abel inversion algorithm, the radial electron density profiles versus time can be obtained by using the multi-chord system. The designed measurable phase shift ranges from 0 to 2π rad corresponding to the maximum line integral of electron density less than 3.5 × 10{sup 17} cm{sup −2}, and the phase accuracy is about 0.017 rad corresponding to the line integral of electron density accuracy of 1 × 10{sup 15} cm{sup −2}. After the construction of eight-chord interferometer, it will provide the detailed time resolved information of the spatial distribution of the electron density in the field-reversed configuration (FRC) plasma target produced by the “Yingguang-1” programmed-discharge device, which is being constructed in the Key Laboratory of Pulsed Power, China Academy of Engineering Physics.
Each to his own: how different users call for different interaction methods in recommender systems
Knijnenburg, B.P.; Reijmer, N.J.M.; Willemsen, M.C.; Mobasher, B.; Burke, R.
2011-01-01
This paper compares five different ways of interacting with an attribute-based recommender system and shows that different types of users prefer different interaction methods. In an online experiment with an energy-saving recommender system the interaction methods are compared in terms of perceived
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.
A generalized resonating group method with absorptive interaction
International Nuclear Information System (INIS)
Hernandez, E.; Mondragon, A.; Instituto Nacional de Investigaciones Nucleares, Mexico City)
1981-01-01
A generalized Hill-Wheeler equation for the elastic collision at two composite nuclei is obtained projecting the complete many-body Schroedinger equation on the subspace of model internal wave functions and on its orthogonal complement. We get a new, non hermitian (absorptive) interaction term W which takes into account the flux loss in the elastic channel, besides the usual RGM effective Hamiltonian and normalization kernels. A perturbation series expansion for W containing only linked diagrams is given. Finally, the antisymmetrized product of internal wave functions of the fragments that appear in the projection operator is expressed in terms of complex generator coordinates, then the terms appearing in effective interaction can be written as matrix elements of the microscopic interactions and/or the antisymmetrizer between two center shell model states. (author)
Mathematical models and methods of localized interaction theory
Bunimovich, AI
1995-01-01
The interaction of the environment with a moving body is called "localized" if it has been found or assumed that the force or/and thermal influence of the environment on each body surface point is independent and can be determined by the local geometrical and kinematical characteristics of this point as well as by the parameters of the environment and body-environment interactions which are the same for the whole surface of contact.Such models are widespread in aerodynamics and gas dynamics, covering supersonic and hypersonic flows, and rarefied gas flows. They describe the influence of light
Baryon interactions in lattice QCD: the direct method vs. the HAL QCD potential method
Iritani, T.; HAL QCD Collaboration
We make a detailed comparison between the direct method and the HAL QCD potential method for the baryon-baryon interactions, taking the $\\Xi\\Xi$ system at $m_\\pi= 0.51$ GeV in 2+1 flavor QCD and using both smeared and wall quark sources. The energy shift $\\Delta E_\\mathrm{eff}(t)$ in the direct method shows the strong dependence on the choice of quark source operators, which means that the results with either (or both) source are false. The time-dependent HAL QCD method, on the other hand, gives the quark source independent $\\Xi\\Xi$ potential, thanks to the derivative expansion of the potential, which absorbs the source dependence to the next leading order correction. The HAL QCD potential predicts the absence of the bound state in the $\\Xi\\Xi$($^1$S$_0$) channel at $m_\\pi= 0.51$ GeV, which is also confirmed by the volume dependence of finite volume energy from the potential. We also demonstrate that the origin of the fake plateau in the effective energy shift $\\Delta E_\\mathrm{eff}(t)$ at $t \\sim 1$ fm can be clarified by a few low-lying eigenfunctions and eigenvalues on the finite volume derived from the HAL QCD potential, which implies that the ground state saturation of $\\Xi\\Xi$($^1$S$_0$) requires $t \\sim 10$ fm in the direct method for the smeared source on $(4.3 \\ \\mathrm{fm})^3$ lattice, while the HAL QCD method does not suffer from such a problem.
The nuclear N-body problem and the effective interaction in self-consistent mean-field methods
International Nuclear Information System (INIS)
Duguet, Thomas
2002-01-01
This work deals with two aspects of mean-field type methods extensively used in low-energy nuclear structure. The first study is at the mean-field level. The link between the wave-function describing an even-even nucleus and the odd-even neighbor is revisited. To get a coherent description as a function of the pairing intensity in the system, the utility of the formalization of this link through a two steps process is demonstrated. This two-steps process allows to identify the role played by different channels of the force when a nucleon is added in the system. In particular, perturbative formula evaluating the contribution of time-odd components of the functional to the nucleon separation energy are derived for zero and realistic pairing intensities. Self-consistent calculations validate the developed scheme as well as the derived perturbative formula. This first study ends up with an extended analysis of the odd-even mass staggering in nuclei. The new scheme allows to identify the contribution to this observable coming from different channels of the force. The necessity of a better understanding of time-odd terms in order to decide which odd-even mass formulae extracts the pairing gap the most properly is identified. These terms being nowadays more or less out of control, extended studies are needed to make precise the fit of a pairing force through the comparison of theoretical and experimental odd-even mass differences. The second study deals with beyond mean-field methods taking care of the correlations associated with large amplitude oscillations in nuclei. Their effects are usually incorporated through the GCM or the projected mean-field method. We derive a perturbation theory motivating such variational calculations from a diagrammatic point of view for the first time. Resuming two-body correlations in the energy expansion, we obtain an effective interaction removing the hard-core problem in the context of configuration mixing calculations. Proceeding to a
HLT configuration management system
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...
Putnam, L. E.; Hodges, J.
1983-01-01
The Langley Research Center of the National Aeronautics and Space Administration and the Royal Aircraft Establishment have undertaken a cooperative program to conduct an assessment of their patched viscous-inviscid interaction methods for predicting the transonic flow over nozzle afterbodies. The assessment was made by comparing the predictions of the two methods with experimental pressure distributions and boattail pressure drag for several convergent circular-arc nozzle configurations. Comparisons of the predictions of the two methods with the experimental data showed that both methods provided good predictions of the flow characteristics of nozzles with attached boundary layer flow. The RAE method also provided reasonable predictions of the pressure distributions and drag for the nozzles investigated that had separated boundary layers. The NASA method provided good predictions of the pressure distribution on separated flow nozzles that had relatively thin boundary layers. However, the NASA method was in poor agreement with experiment for separated nozzles with thick boundary layers due primarily to deficiencies in the method used to predict the separation location.
Projective configurations in projectivegeometrical drawings
Directory of Open Access Journals (Sweden)
Ivashchenko Andrey Viktorovich
2015-05-01
Full Text Available The article focuses on the optimization of the earlier discussed computer method of obtaining new forms of polyhedra based on projective geometry drawings (trace Diagrams.While working on getting new multifaceted forms by projective geometry methods based on the well-known models of polyhedra on the first stage of the work it is required to calculate the parameters of projective geometry drawings, and then to build them. This is an often used apparatus of analytical geometry. According to it, at first the parameters of the polyhedron (core system of planes are calculated, then we obtain the equation of the plane of the face of the polyhedron, and finally we obtain the equations of lines the next plane faces on the selected curve plane. At each stage of application such a method requires the use of the algorithms of floating point arithmetic, on the one hand, leads to some loss of accuracy of the results and, on the other hand, the large amount of computer time to perform these operations in comparison with integer arithmetic operations.The proposed method is based on the laws existing between the lines that make up the drawing - the known configurations of projective geometry (complete quadrilaterals, configuration of Desargues, Pappus et al..The authors discussed in detail the analysis procedure of projective geometry drawing and the presence of full quadrilaterals, Desargues and Pappus configurations in it.Since the composition of these configurations is invariant with respect to projective change of the original nucleus, knowing them, you can avoid the calculations when solving the equations for finding direct projective geometry drawing analytically, getting them on the basis of belonging to a particular configuration. So you can get a definite advantage in accuracy of the results, and in the cost of computer time. Finding these basic configurations significantly enriches the set of methods and the use of projective geometry drawings.
Exercise in Configurable Products using Creo parametric
DEFF Research Database (Denmark)
Christensen, Georg Kronborg
2017-01-01
Family tables is a long know method with ProEngineer/Creo parametric to make families of products – like families of bolts and roller bearings. Configurable Products expand these possibilities in two major ways: First it makes configurable assemblies possible where one topologically different com...... been available as: configurable assemblies in earlier versions of Creo) An example of a practical application of configurable products is shown below where an outdoor Play/Exercise system is transferred from AutoCAD 2D to a 3D configurable product in Creo 3.0....
Ames Optimized TCA Configuration
Cliff, Susan E.; Reuther, James J.; Hicks, Raymond M.
1999-01-01
CPU time limit available on the Cray machines. A typical optimization run using finite difference gradients can use only 30 to 40 design variables and one optimization iteration within the 8 hour queue limit for the chosen grid size and convergence level. The efficiency afforded by the adjoint method allowed for 50-120 design variables and 5-10 optimization iterations in the 8 hour queue. Geometric perturbations to the wing and fuselage were made using the Hicks/Henne (HH) shape functions. The HH functions were distributed uniformly along the chords of the wing defining sections and lofted linearly. During single-surface design, constraints on thickness and volume at selected wing stations were imposed. Both fuselage camber and cross-sectional area distributions were permitted to change during design. The major disadvantage to the use of these functions is the inherent surface waviness produced by repeated use of such functions. Many smoothing operations were required following optimization runs to produce a configuration with reasonable smoothness. Wagner functions were also used on the wing sections but were never used on the fuselage. The Wagner functions are a family of increasingly oscillatory functions that have also been used extensively in airfoil design. The leading and trailing edge regions of the wing were designed by use of polynomial and monomial functions respectively. Twist was attempted but was abandoned because of little performance improvement available from changing the baseline twist.
Toward a unified method for analysing and teaching Human Robot Interaction
DEFF Research Database (Denmark)
Dinesen, Jens Vilhelm
, drawing on key theories and methods from both communications- and interaction-theory. The aim is to provide a single unified method for analysing interaction, through means of video analysis and then applying theories, with proven mutual compatibility, to reach a desired granularity of study.......This abstract aims to present key aspect of a future paper, which outlines the ongoing development ofa unified method for analysing and teaching Human-Robot-Interaction. The paper will propose a novel method for analysing both HRI, interaction with other forms of technologies and fellow humans...
International Nuclear Information System (INIS)
Lee, J.; Cho, W.
2003-01-01
This paper deals with a numerical investigation of incident wave interactions with a moored pontoon-type floating breakwater. The element-free Galerkin method, in which only nodal data are required to analyze the problem, is employed to solve the diffraction and radiation boundary value problems addressed by the modified Helmholtz equation. The numerical model includes the hydrodynamic and mooring analyses, and it is validated by previous numerical and experimental results. Using the numerical model, we are able to assess the hydrodynamic performance of a moored pontoon-type floating breakwater in regular waves. Numerical results are presented to show the effects of wave conditions and mooring system configuration. This paper also presents the simple forms of stiffness coefficients of a slack mooring line. The influence of mooring line condition on the performance of a floating breakwater is highlighted. (author)
Study of Interaction of Reinforcement with Concrete by Numerical Methods
Tikhomirov, V. M.; Samoshkin, A. S.
2018-01-01
This paper describes the study of deformation of reinforced concrete. A mathematical model for the interaction of reinforcement with concrete, based on the introduction of a contact layer, whose mechanical characteristics are determined from the experimental data, is developed. The limiting state of concrete is described using the Drucker-Prager theory and the fracture criterion with respect to maximum plastic deformations. A series of problems of the theory of reinforced concrete are solved: stretching of concrete from a central-reinforced prism and pre-stressing of concrete. It is shown that the results of the calculations are in good agreement with the experimental data.
Software configuration management
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.
Configurational isomerism in polyoxovanadates
Energy Technology Data Exchange (ETDEWEB)
Mahnke, Lisa K.; Naether, Christian; Bensch, Wolfgang [Institut fuer Anorganische Chemie, Christian-Albrechts-Universitaet, Kiel (Germany); Kondinski, Aleksandar; Van Leusen, Jan; Monakhov, Kirill Yu.; Koegerler, Paul [Institut fuer Anorganische Chemie, RWTH Aachen University (Germany); Warzok, Ulrike; Schalley, Christoph A. [Institut fuer Chemie und Biochemie, Freie Universitaet Berlin (Germany)
2018-03-05
A water-soluble derivative of the polyoxovanadate {V_1_5E_6O_4_2} (E=semimetal) archetype enables the study of cluster shell rearrangements driven by supramolecular interactions. A reaction unique to E=Sb, induced exclusively by ligand metathesis in peripheral [Ni(ethylenediamine){sub 3}]{sup 2+} counterions, results in the formation of the metastable α{sub 1}* configurational isomer of the {V_1_4Sb_8O_4_2} cluster type. Contrary to all other polyoxovanadate shell architectures, this isomer comprises an inward-oriented vanadyl group and is ca. 50 and 12 kJ mol{sup -1} higher in energy than the previously isolated α and β isomers, respectively. We discuss this unexpected reaction in light of supramolecular Sb-O..V and Sb-O..Sb contacts manifested in {V_1_4Sb_8O_4_2}{sub 2} dimers detected in the solid state. ESI MS experiments confirm the stability of these dimers also in solution and in the gas phase. DFT calculations indicate that other, as of yet elusive isomers of {V_1_4Sb_8}, might be accessible as well. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)
Ansible configuration management
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.
Configuration management at NEK
International Nuclear Information System (INIS)
Podhraski, M.
1999-01-01
Configuration Management (CM) objectives at NEK are to ensure consistency between Design Requirements, Physical Plant Configuration and Configuration Information. Software applications, supporting Design Change, Work Control and Document Control Processes, are integrated in one module-oriented Management Information System (MIS). Master Equipment Component List (MECL) database is central MIS module. Through a combination of centralized database and process migrated activities it is ensured that the CM principles and requirements (accurate, current design data matching plant's physical configuration while complying to applicable requirements), are followed and fulfilled.(author)
Teaching seismic methods using interactive 3D Earth globe
Weeraratne, D. S.; Rogers, D. B.
2011-12-01
Instructional techniques for study of seismology are greatly enhanced by three dimensional (3D) visualization. Seismic rays that pass through the Earth's interior are typically viewed in 2D slices of the Earth's interior. Here we present the use of a 3D Earth globe manufactured by Real World Globes. This globe displays a dry-erase high resolution glossy topography and bathymetry from the Smith and Sandwell data archives at its surface for interactive measurements and hands-on marking of many seismic observations such as earthquake locations, source-receiver distances, surface wave propagation, great circle paths, ocean circulation patterns, airplane trajectories, etc.. A new interactive feature (designed collaboratively with geoscientists) allows cut away and disassembly of sections of the exterior shell revealing a full cross section depicting the Earth's interior layers displayed to scale with a dry-erase work board. The interior panel spins to any azimuth and provides a depth measurement scale to allow exact measurements and marking of earthquake depths, true seismic ray path propagation, ray path bottoming depths, shadow zones, and diffraction patterns. A demo of this globe and example activities will be presented.
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...
Comparative study of various methods of primary energy estimation in nucleon-nucleon interactions
International Nuclear Information System (INIS)
Goyal, D.P.; Yugindro Singh, K.; Singh, S.
1986-01-01
The various available methods for the estimation of primary energy in nucleon-nucleon interactions have been examined by using the experimental data on angular distributions of shower particles from p-N interactions at two accelerator energies, 67 and 400 GeV. Three different groups of shower particle multiplicities have been considered for interactions at both energies. It is found that the different methods give quite different estimates of primary energy. Moreover, each method is found to give different values of energy according to the choice of multiplicity groups. It is concluded that the E ch method is relatively the better method among all the methods available, and that within this method, the consideration of the group of small multiplicities gives a much better result. The method also yields plausible estimates of inelasticity in high energy nucleon-nucleon interactions. (orig.)
Novel Methods for Drug-Target Interaction Prediction using Graph Mining
Ba Alawi, Wail
2016-01-01
-target interactions (DTIs) before any experiments are done. However, many of these approaches suffer from unacceptable levels of false positives. We developed two novel methods based on graph mining networks of drugs and targets. The first method (DASPfind) finds all
Nath, Abhigyan; Kumari, Priyanka; Chaube, Radha
2018-01-01
Identification of drug targets and drug target interactions are important steps in the drug-discovery pipeline. Successful computational prediction methods can reduce the cost and time demanded by the experimental methods. Knowledge of putative drug targets and their interactions can be very useful for drug repurposing. Supervised machine learning methods have been very useful in drug target prediction and in prediction of drug target interactions. Here, we describe the details for developing prediction models using supervised learning techniques for human drug target prediction and their interactions.
Optimizing the Configuration of Sensor Networks to Detect Intruders.
Energy Technology Data Exchange (ETDEWEB)
Brown, Nathanael J. K. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jones, Katherine A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Nozick, Linda Karen [Cornell Univ., Ithaca, NY (United States); Xu, Ningxiong [Cornell Univ., Ithaca, NY (United States)
2015-03-01
This paper focuses on optimizing the selection and configuration of detection technologies to protect a target of interest. The ability of an intruder to simply reach the target is assumed to be sufficient to consider the security system a failure. To address this problem, we develop a game theoretic model of the strategic interactions between the system owner and a knowledgeable intruder. A decomposition-based exact method is used to solve the resultant model.
Simulator configuration maintenance
International Nuclear Information System (INIS)
2006-01-01
Requirements and recommendations of this section defines NPP personnel activity aimed to the provision of the simulator configuration compliance with the current configuration of the power-generating unit-prototype, standard and technical requirements and describe a monitoring procedure for a set of simulator software and hardware, training, organizational and technical documents
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).
Business Model Process Configurations
DEFF Research Database (Denmark)
Taran, Yariv; Nielsen, Christian; Thomsen, Peter
2015-01-01
, by developing (inductively) an ontological classification framework, in view of the BM process configurations typology developed. Design/methodology/approach – Given the inconsistencies found in the business model studies (e.g. definitions, configurations, classifications) we adopted the analytical induction...
Directory of Open Access Journals (Sweden)
V. E. Minenko
2015-01-01
Full Text Available The article objective is to review the basic design parameters of space capsule (SC to select a rational shape at the early stages of design.The choice is based on the design parameters such as a volume filling factor (volumetric efficiency of shape, aerodynamic coefficients, margin of stability, and centering characteristics.The aerodynamic coefficients are calculated by a numerical method based on approximate Newton's theory. A proposed engineering technique uses this theory to calculate aerodynamic characteristics of the capsule shapes. The gist of the technique is in using a developed programme to generate capsule shapes and provide numerical calculation of aerodynamic characteristics. The accuracy of the calculation, performed according to proposed technique, tends to the results obtained by analytical integral dependencies according to the Newtonian technique.When considering the stability of the capsule shapes the paper gives a diagram of the aerodynamic forces acting on the SC in the descent phase, and using the aerodynamically-shaped SC "Soyuz" as an example analyses a dangerous moment of flow at adverse angles of attack.After determining a design center-of-mass position to meet the stability requirements it is necessary at the early stage, before starting the SC layout work, to evaluate the complexity of bringing the center-of-mass to the specified point. In this regard have been considered such design parameters of the shape as a volume-centering and surface-centering coefficients.Next, using the above engineering technique are calculated aerodynamic characteristics of capsule shapes similar to the well-known SC "Soyuz", "Zarya 2" and the command module "Apollo".All calculated design parameters are summarized in the table. Currently, among the works cited in foreign publications concerning the contours of winged configuration of the type "Space Shuttle" some papers are close to the proposed technique.Application of the proposed
Risk-based configuration control
International Nuclear Information System (INIS)
Szikszai, T.
1997-01-01
The presentation discusses the following issues: The Configuration Control; The Risk-based Configuration Control (during power operation mode, and during shutdown mode). PSA requirements. Use of Risk-based Configuration Control System. Configuration Management (basic elements, benefits, information requirements)
International Nuclear Information System (INIS)
Quesne, C.; Spitz, S.
1978-01-01
Configuration-seniority spectral distributions as well as fixed seniority and fixed total seniority and parity distributions are studied in detail for mixed configurations of identitical nucleons. The decomposition of any (1+2) -body Hamiltonian into irreducible tensors with respect to the unitary and symplectic groups in each subshell is obtained. Group theoretical methods based on the Wigner-Eckart theorem for the higher unitary groups are used to get analytical expressions for the partial widths of configuration-seniority distributions. During this derivation, various isoscalar factors for the chain SU (2Ω) is contained inSp (2Ω) are determined. Numerical calculations of centroid energies, partial widths, and mixing parameters are performed in the Sn and Pb nuclei with a surface delta and a gaussian interactions. Average ordinary and total seniority breaking is studied. Total seniority space truncations in the ground state region are discussed in the Pb nuclei in connections with various approximation schemes
International Nuclear Information System (INIS)
Bieber, T.
2012-01-01
The issue of the interaction wall-plasma is important in thermonuclear devices. The purpose of this work is to design a very low pressure atomic plasma source in order to study chemical etching of carbon surfaces in the same conditions as edge plasma in tokamaks. The experimental work has consisted in 2 stages: first, the characterisation of the new helicon configuration reactor developed for this research and secondly the atomic hydrogen source used for the chemical etching. The first chapter recalls what thermonuclear fusion is. The helicon configuration reactor as well as its diagnostics (optical emission spectroscopy, laser induced fluorescence - LIF, and Langmuir probe) are described in the second chapter. The third chapter deals with the different coupling modes (RF power and plasma) identified in pure argon plasmas and how they are obtained by setting experimental parameters such as injected RF power, magnetic fields or pressure. The fourth chapter is dedicated to the study of the difference in behavior between the electronic density and the relative density of metastable Ar"+ ions. The last chapter presents the results in terms of mass losses of the carbon material surfaces obtained with the atomic hydrogen source. (A.C.)
International Nuclear Information System (INIS)
Kucas, S; Karazija, R; Jonauskas, V; Momkauskaite, A
2009-01-01
The strong interaction of 4p 5 4d N+1 + 4p 6 4d N-1 4f configurations and its influence on the photoexcitation and emission spectra corresponding to the excitations from the ground level of 4p 6 4d N have been considered. The results are presented for the isoelectronic sequences from the ionization degree q = 5 up to q = 29-37 as well as for the isonuclear sequences of Sn q+ and W q+ . It is shown that depending on the number of 4d electrons, the variation of spectra in the isoelectronic sequences corresponds to three different types. At N = 4 and N = 6-9, the strong concentration of lines takes place in the whole isoelectronic sequence, except for small ionization degrees. At N ≤ 3, the width of photoexcitation and emission spectra also obtains a relatively larger value at small ionization degrees, decreases with ionization degree rising, but tends to increase again at large ionization degrees. In the whole isoelectronic sequence, a very narrow group of a few intense lines is obtained for N = 5. The transitions from the excited levels mainly proceed to the lowest level of the ground configuration; it is the reason for the similarity of photoexcitation and emission spectra. The quenching of many lines and the concentration of line strengths in a few transitions indicate the existence of some wavefunction basis with strict selection rules for dipole transitions.
Planet-disc interactions with Discontinuous Galerkin Methods using GPUs
Velasco Romero, David A.; Veiga, Maria Han; Teyssier, Romain; Masset, Frédéric S.
2018-05-01
We present a two-dimensional Cartesian code based on high order discontinuous Galerkin methods, implemented to run in parallel over multiple GPUs. A simple planet-disc setup is used to compare the behaviour of our code against the behaviour found using the FARGO3D code with a polar mesh. We make use of the time dependence of the torque exerted by the disc on the planet as a mean to quantify the numerical viscosity of the code. We find that the numerical viscosity of the Keplerian flow can be as low as a few 10-8r2Ω, r and Ω being respectively the local orbital radius and frequency, for fifth order schemes and resolution of ˜10-2r. Although for a single disc problem a solution of low numerical viscosity can be obtained at lower computational cost with FARGO3D (which is nearly an order of magnitude faster than a fifth order method), discontinuous Galerkin methods appear promising to obtain solutions of low numerical viscosity in more complex situations where the flow cannot be captured on a polar or spherical mesh concentric with the disc.
Description of a method for computing fluid-structure interaction
International Nuclear Information System (INIS)
Gantenbein, F.
1982-02-01
A general formulation allowing computation of structure vibrations in a dense fluid is described. It is based on fluid modelisation by fluid finite elements. For each fluid node are associated two variables: the pressure p and a variable π defined as p=d 2 π/dt 2 . Coupling between structure and fluid is introduced by surface elements. This method is easy to introduce in a general finite element code. Validation was obtained by analytical calculus and tests. It is widely used for vibrational and seismic studies of pipes and internals of nuclear reactors some applications are presented [fr
A configurable CDS for the production laboratory
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).
Che, Yonglu; Khavari, Paul A
2017-12-01
Interactions between proteins are essential for fundamental cellular processes, and the diversity of such interactions enables the vast variety of functions essential for life. A persistent goal in biological research is to develop assays that can faithfully capture different types of protein interactions to allow their study. A major step forward in this direction came with a family of methods that delineates spatial proximity of proteins as an indirect measure of protein-protein interaction. A variety of enzyme- and DNA ligation-based methods measure protein co-localization in space, capturing novel interactions that were previously too transient or low affinity to be identified. Here we review some of the methods that have been successfully used to measure spatially proximal protein-protein interactions. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Krivdin, L.B.; Shcherbakov, V.V.; Kalabin, G.A.
1986-07-10
It was shown that the direct /sup 13/C-/sup 13/C spin-spin coupling constants can be used for the unambiguous identification of the configurational isomers of oximes and their derivatives. The stereospecificity of the constants is explained by the additional contribution from the unshared electron pair of the nitrogen atom to the spin-spin coupling constant between the adjacent carbon nuclei in the cis position.
Interactive robot control system and method of use
Sanders, Adam M. (Inventor); Reiland, Matthew J. (Inventor); Abdallah, Muhammad E. (Inventor); Linn, Douglas Martin (Inventor); Platt, Robert (Inventor)
2012-01-01
A robotic system includes a robot having joints, actuators, and sensors, and a distributed controller. The controller includes command-level controller, embedded joint-level controllers each controlling a respective joint, and a joint coordination-level controller coordinating motion of the joints. A central data library (CDL) centralizes all control and feedback data, and a user interface displays a status of each joint, actuator, and sensor using the CDL. A parameterized action sequence has a hierarchy of linked events, and allows the control data to be modified in real time. A method of controlling the robot includes transmitting control data through the various levels of the controller, routing all control and feedback data to the CDL, and displaying status and operation of the robot using the CDL. The parameterized action sequences are generated for execution by the robot, and a hierarchy of linked events is created within the sequence.
The configuration of residential area in urban structure of the palace in Siak Sri Indrapura - Riau
Rijal, Muhammad
2018-05-01
This article is part of major research in describing the configuration of waterfront residential area in urban space structure of the palace and related to the Malay Kingdom in the waterside of the Strait of Malacca. This research aimed to identify the configuration of riverfront residential area in Siak Sri Indrapura City based on physical and non-physical aspects. The method used in this research was qualitative rationalistic referring to the components of urban design theory. The results of the research showed that the spatial configuration in Siak Sri Indrapura City is linear and related to the past events and socio-cultural and socio-economic interaction of the society.
Directory of Open Access Journals (Sweden)
Andrés Solano
2016-01-01
Full Text Available Usability is a fundamental quality characteristic for the success of an interactive system. It is a concept that includes a set of metrics and methods in order to obtain easy-to-learn and easy-to-use systems. Usability Evaluation Methods, UEM, are quite diverse; their application depends on variables such as costs, time availability, and human resources. A large number of UEM can be employed to assess interactive software systems, but questions arise when deciding which method and/or combination of methods gives more (relevant information. We propose Collaborative Usability Evaluation Methods, CUEM, following the principles defined by the Collaboration Engineering. This paper analyzes a set of CUEM conducted on different interactive software systems. It proposes combinations of CUEM that provide more complete and comprehensive information about the usability of interactive software systems than those evaluation methods conducted independently.
Koo, Ching Lee; Liew, Mei Jing; Mohamad, Mohd Saberi; Salleh, Abdul Hakim Mohamed
2013-01-01
Recently, the greatest statistical computational challenge in genetic epidemiology is to identify and characterize the genes that interact with other genes and environment factors that bring the effect on complex multifactorial disease. These gene-gene interactions are also denoted as epitasis in which this phenomenon cannot be solved by traditional statistical method due to the high dimensionality of the data and the occurrence of multiple polymorphism. Hence, there are several machine learning methods to solve such problems by identifying such susceptibility gene which are neural networks (NNs), support vector machine (SVM), and random forests (RFs) in such common and multifactorial disease. This paper gives an overview on machine learning methods, describing the methodology of each machine learning methods and its application in detecting gene-gene and gene-environment interactions. Lastly, this paper discussed each machine learning method and presents the strengths and weaknesses of each machine learning method in detecting gene-gene interactions in complex human disease.
Pair creation by dynamic field configurations
International Nuclear Information System (INIS)
Aoyama, H.
1982-01-01
This thesis deals with the dynamics of the classical configuration of a quantum field unstable due to pair creation. The effective action method is developed first to treat such problems for a simple two-field model. Physical quantities such as pair creation probabilities are related to a complex function called the effective configuration, which is defined to minimize the effective action. Unitarity of the S-matrix is verified at the lowest order of the weak-field approximation. At the same order, the real valued vacuum expectation value of the quantum field, named the real configuration, is constructed in terms of the effective configuration. An integro-differential equation for the real configuration is given and is used to show that the real configuration is causal, while the effective configuration is not. Two practical applications of the effective action method are discussed. The first deals with pair creation in an anisotropic universe, and the real geometry is given in terms of the effective geometry in the samll anisotropy limit. The second deals with expanding vacuum bubbles. Corresponding to three possible situations, three kinds of field equations of each of the effective configuration and the real configuration are obtained. The behavior of the bubble is also studied by a semi-classical method, and one of the three situations is suggested to be plausible
Configuration space Faddeev calculations
International Nuclear Information System (INIS)
Payne, G.L.; Klink, W.H.; Ployzou, W.N.
1991-01-01
The detailed study of few-body systems provides one of the most precise tools for studying the dynamics of nuclei. Our research program consists of a careful theoretical study of the nuclear few-body systems. During the past year we have completed several aspects of this program. We have continued our program of using the trinucleon system to investigate the validity of various realistic nucleon-nucleon potentials. Also, the effects of meson-exchange currents in nuclear systems have been studied. Initial calculations using the configuration-space Faddeev equations for nucleon-deuteron scattering have been completed. With modifications to treat relativistic systems, few-body methods can be applied to phenomena that are sensitive to the structure of the individual hadrons. We have completed a review of Relativistic Hamiltonian Dynamics in Nuclear and Particle Physics for Advances in Nuclear Physics. Although it is called a review, it is a large document that contains a significant amount of new research
Direct methods of soil-structure interaction analysis for earthquake loadings(II)
Energy Technology Data Exchange (ETDEWEB)
Yun, Chung Bang; Lee, S R; Kim, J M; Park, K L; Oh, S B; Choi, J S; Kim, Y S [Korea Advanced Institute of Science Technology, Daejeon (Korea, Republic of)
1994-07-15
In this study, methods for 3-D soil-structure interaction analysis have been studied. They are 3-D axisymmetric analysis method, 3-D axisymmetric finite element method incorporating infinite elements, and 3-D boundary element methods. The computer code, named as 'KIESSI - PF', has been developed which is based on the 3-D axisymmetric finite element method coupled with infinite element method. It is able to simulate forced vibration test results of a soil-structure interaction system. The Hualien FVT post-correlation analysis before backfill and the blind prediction analysis after backfill have been carried out using the developed computer code 'KIESSI - PF'.
Direct methods of soil-structure interaction analysis for earthquake loadings(II)
International Nuclear Information System (INIS)
Yun, Chung Bang; Lee, S. R.; Kim, J. M.; Park, K. L.; Oh, S. B.; Choi, J. S.; Kim, Y. S.
1994-07-01
In this study, methods for 3-D soil-structure interaction analysis have been studied. They are 3-D axisymmetric analysis method, 3-D axisymmetric finite element method incorporating infinite elements, and 3-D boundary element methods. The computer code, named as 'KIESSI - PF', has been developed which is based on the 3-D axisymmetric finite element method coupled with infinite element method. It is able to simulate forced vibration test results of a soil-structure interaction system. The Hualien FVT post-correlation analysis before backfill and the blind prediction analysis after backfill have been carried out using the developed computer code 'KIESSI - PF'
Li, Chuanxi
2014-01-01
Mining Protein-Protein Interactions (PPIs) from the fast-growing biomedical literature resources has been proven as an effective approach for the identifi cation of biological regulatory networks. This paper presents a novel method based on the idea of Interaction Relation Ontology (IRO), which specifi es and organises words of various proteins interaction relationships. Our method is a two-stage PPI extraction method. At fi rst, IRO is applied in a binary classifi er to determine whether sentences contain a relation or not. Then, IRO is taken to guide PPI extraction by building sentence dependency parse tree. Comprehensive and quantitative evaluations and detailed analyses are used to demonstrate the signifi cant performance of IRO on relation sentences classifi cation and PPI extraction. Our PPI extraction method yielded a recall of around 80% and 90% and an F1 of around 54% and 66% on corpora of AIMed and Bioinfer, respectively, which are superior to most existing extraction methods. Copyright © 2014 Inderscience Enterprises Ltd.
A crack growth evaluation method for interacting multiple cracks
International Nuclear Information System (INIS)
Kamaya, Masayuki
2003-01-01
When stress corrosion cracking or corrosion fatigue occurs, multiple cracks are frequently initiated in the same area. According to section XI of the ASME Boiler and Pressure Vessel Code, multiple cracks are considered as a single combined crack in crack growth analysis, if the specified conditions are satisfied. In crack growth processes, however, no prescription for the interference between multiple cracks is given in this code. The JSME Post-Construction Code, issued in May 2000, prescribes the conditions of crack coalescence in the crack growth process. This study aimed to extend this prescription to more general cases. A simulation model was applied, to simulate the crack growth process, taking into account the interference between two cracks. This model made it possible to analyze multiple crack growth behaviors for many cases (e.g. different relative position and length) that could not be studied by experiment only. Based on these analyses, a new crack growth analysis method was suggested for taking into account the interference between multiple cracks. (author)
Structures in the Universe by Exact Methods: Formation, Evolution, Interactions
Bolejko, Krzysztof; Krasiński, Andrzej; Hellaby, Charles; Célérier, Marie-Noëlle
2009-10-01
As the structures in our Universe are mapped out on ever larger scales, and with increasing detail, the use of inhomogeneous models is becoming an essential tool for analyzing and understanding them. This book reviews a number of important developments in the application of inhomogeneous solutions of Einstein's field equations to cosmology. It shows how inhomogeneous models can be employed to study the evolution of structures such as galaxy clusters and galaxies with central black holes, and to account for cosmological observations like supernovae dimming, the cosmic microwave background, baryon acoustic oscillations or the dependence of the Hubble parameter on redshift within classical general relativity. Whatever 'dark matter' and 'dark energy' turn out to be, inhomogeneities exist on many scales and need to be investigated with all appropriate methods. This book is of great value to all astrophysicists and researchers working in cosmology, from graduate students to academic researchers. - Presents inhomogeneous cosmological models, allowing readers to familiarise themselves with basic properties of these models - Shows how inhomogeneous models can be used to analyse cosmological observations such as supernovae, cosmic microwave background, and baryon acoustic oscillations - Reviews important developments in the application of inhomogeneous solutions of Einstein's field equations to cosmology
A configural dominant account of contextual cueing: Configural cues are stronger than colour cues.
Kunar, Melina A; John, Rebecca; Sweetman, Hollie
2014-01-01
Previous work has shown that reaction times to find a target in displays that have been repeated are faster than those for displays that have never been seen before. This learning effect, termed "contextual cueing" (CC), has been shown using contexts such as the configuration of the distractors in the display and the background colour. However, it is not clear how these two contexts interact to facilitate search. We investigated this here by comparing the strengths of these two cues when they appeared together. In Experiment 1, participants searched for a target that was cued by both colour and distractor configural cues, compared with when the target was only predicted by configural information. The results showed that the addition of a colour cue did not increase contextual cueing. In Experiment 2, participants searched for a target that was cued by both colour and distractor configuration compared with when the target was only cued by colour. The results showed that adding a predictive configural cue led to a stronger CC benefit. Experiments 3 and 4 tested the disruptive effects of removing either a learned colour cue or a learned configural cue and whether there was cue competition when colour and configural cues were presented together. Removing the configural cue was more disruptive to CC than removing colour, and configural learning was shown to overshadow the learning of colour cues. The data support a configural dominant account of CC, where configural cues act as the stronger cue in comparison to colour when they are presented together.
Creating Interactive Teaching Methods for ASTRO 101 That Really Work
Prather, E. E.; Adams, J. P.; Bailey, J. M.; Huggins, D.; Jones, L. V.; Slater, T. F.
2004-05-01
Acknowledging that lecture-based teaching methods are insufficient at promoting significant conceptual gains for students in the introductory astronomy course for non-science majors (ASTRO 101) is only the first step. But then, what can you do besides lecture? The Conceptual Astronomy and Physics Education Research (CAPER) Team at the University of Arizona has been developing and conducting research on the effectiveness of learner-centered instructional materials that put students in an active role in the classroom. With the support of an NSF CCLI (9952232) and NSF Geosciences Education (9907755) awards, we have designed and field-tested a set of innovative instructional materials called Lecture Tutorials. These Lecture Tutorial activities are intended for use with collaborative student learning groups and are designed specifically to be easily integrated into existing conventional lecture-based courses. As such, these instructional materials directly address the needs of heavily loaded teaching faculty in that they offer effective, learner-centered, classroom-ready activities that do not require any outside equipment/staffing or a drastic course revision for implementation. Each 15-minute Lecture-Tutorial poses a carefully crafted sequence of conceptually challenging, Socratic-dialogue driven questions, along with graphs and data tables, all designed to encourage students to reason critically about conceptually challenging and commonly taught topics in astronomy. The materials are based on research into student beliefs and reasoning difficulties and make use of a conceptual change instructional framework that promotes the intellectual engagement of students. Our research into the effectiveness of the Lecture Tutorials illustrates that traditional lectures alone make unsatisfactory gains on student understanding; however, supplementing traditional instruction with the lecture tutorials helps students make impressive conceptual gains over traditional instruction. In
Method of predicting Splice Sites based on signal interactions
Directory of Open Access Journals (Sweden)
Deogun Jitender S
2006-04-01
Full Text Available Abstract Background Predicting and proper ranking of canonical splice sites (SSs is a challenging problem in bioinformatics and machine learning communities. Any progress in SSs recognition will lead to better understanding of splicing mechanism. We introduce several new approaches of combining a priori knowledge for improved SS detection. First, we design our new Bayesian SS sensor based on oligonucleotide counting. To further enhance prediction quality, we applied our new de novo motif detection tool MHMMotif to intronic ends and exons. We combine elements found with sensor information using Naive Bayesian Network, as implemented in our new tool SpliceScan. Results According to our tests, the Bayesian sensor outperforms the contemporary Maximum Entropy sensor for 5' SS detection. We report a number of putative Exonic (ESE and Intronic (ISE Splicing Enhancers found by MHMMotif tool. T-test statistics on mouse/rat intronic alignments indicates, that detected elements are on average more conserved as compared to other oligos, which supports our assumption of their functional importance. The tool has been shown to outperform the SpliceView, GeneSplicer, NNSplice, Genio and NetUTR tools for the test set of human genes. SpliceScan outperforms all contemporary ab initio gene structural prediction tools on the set of 5' UTR gene fragments. Conclusion Designed methods have many attractive properties, compared to existing approaches. Bayesian sensor, MHMMotif program and SpliceScan tools are freely available on our web site. Reviewers This article was reviewed by Manyuan Long, Arcady Mushegian and Mikhail Gelfand.
Palmer, Michael H.; Vrønning Hoffmann, Søren; Jones, Nykola C.; Coreno, Marcello; de Simone, Monica; Grazioli, Cesare
2018-06-01
The vacuum ultraviolet (VUV) spectrum for CH2F2 from a new synchrotron study has been combined with earlier data and subjected to detailed scrutiny. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the continuous absorption previously claimed. A new theoretical analysis, using a combination of time dependent density functional theory (TDDFT) calculations and complete active space self-consistent field, leads to a major new interpretation. Adiabatic excitation energies (AEEs) and vertical excitation energies, evaluated by these methods, are used to interpret the spectra in unprecedented detail using theoretical vibronic analysis. This includes both Franck-Condon (FC) and Herzberg-Teller (HT) effects on cold and hot bands. These results lead to the re-assignment of several known excited states and the identification of new ones. The lowest calculated AEE sequence for singlet states is 11B1 ˜ 11A2 expected; the onset of the 15.5 eV band shows a set of vibrational peaks, but the vibration frequency does not correspond to any of the photoelectron spectral (PES) structure and is clearly valence in nature. The routine use of PES footprints to detect Rydberg states in VUV spectra is shown to be inadequate. The combined effects of FC and HT in the VUV spectral bands lead to additional vibrations when compared with the PES.
The LHCb configuration database
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...
Drupal 8 configuration management
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.
Configuration Management Automation (CMA) -
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...
Computer software configuration management
International Nuclear Information System (INIS)
Pelletier, G.
1987-08-01
This report reviews the basic elements of software configuration management (SCM) as defined by military and industry standards. Several software configuration management standards are evaluated given the requirements of the nuclear industry. A survey is included of available automated tools for supporting SCM activities. Some information is given on the experience of establishing and using SCM plans of other organizations that manage critical software. The report concludes with recommendations of practices that would be most appropriate for the nuclear power industry in Canada
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.
In-memory interconnect protocol configuration registers
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.
Comparison between four dissimilar solar panel configurations
Suleiman, K.; Ali, U. A.; Yusuf, Ibrahim; Koko, A. D.; Bala, S. I.
2017-12-01
Several studies on photovoltaic systems focused on how it operates and energy required in operating it. Little attention is paid on its configurations, modeling of mean time to system failure, availability, cost benefit and comparisons of parallel and series-parallel designs. In this research work, four system configurations were studied. Configuration I consists of two sub-components arranged in parallel with 24 V each, configuration II consists of four sub-components arranged logically in parallel with 12 V each, configuration III consists of four sub-components arranged in series-parallel with 8 V each, and configuration IV has six sub-components with 6 V each arranged in series-parallel. Comparative analysis was made using Chapman Kolmogorov's method. The derivation for explicit expression of mean time to system failure, steady state availability and cost benefit analysis were performed, based on the comparison. Ranking method was used to determine the optimal configuration of the systems. The results of analytical and numerical solutions of system availability and mean time to system failure were determined and it was found that configuration I is the optimal configuration.
Wasser, L. A.; Chasmer, L. E.
2012-12-01
Forested riparian buffers (FRB) perform numerous critical ecosystem services. However, globally, FRB spatial configuration and structure have been modified by anthropogenic development resulting in widespread ecological degradation as seen in the Gulf of Mexico and the Chesapeake Bay. Riparian corridors within developed areas are particularly vulnerable to disturbance given two edges - the naturally occurring stream edge and the matrix edge. Increased edge length predisposes riparian vegetation to "edge effects", characterized by modified physical and environmental conditions at the interface between the forested buffer and the adjacent landuse, or matrix and forest fragment degradation. The magnitude and distance of edge influence may be further influenced by adjacent landuse type and the width of the buffer corridor at any given location. There is a need to quantify riparian buffer spatial configuration and structure over broad geographic extents and within multiple riparian systems in support of ecologically sound management and landuse decisions. This study thus assesses the influence of varying landuse types (agriculture, suburban development and undeveloped) on forested riparian buffer 3-dimensional structure and spatial configuration using high resolution Light Detection and Ranging (LiDAR) data collected within a headwater watershed. Few studies have assessed riparian buffer structure and width contiguously for an entire watershed, an integral component of watershed planning and restoration efforts such as those conducted throughout the Chesapeake Bay. The objectives of the study are to 1) quantify differences in vegetation structure at the stream and matrix influenced riparian buffer edges, compared to the forested interior and 2) assess continuous patterns of changes in vegetation structure throughout the buffer corridor beginning at the matrix edge and ending at the stream within buffers a) of varying width and b) that are adjacent to varying landuse
International Nuclear Information System (INIS)
Cowan, R.D.; Grant, I.P.; Fawcett, B.C.; Rose, S.J.
1985-11-01
A Multi-Configuration-Dirac-Fock (MCDF) computer program is adapted to interface with the Hartree-Fock-Relativistic (HFR) program for the RAL IBM mainframe computer. The two codes are integrated into a package which includes the Zeeman Laboratory Slater parameter optimisation routines as well as new RAL routines to further process the HFR and MCDF output. A description of the adaptions to MCDF and new output extensions is included in this report, and details are given regarding HFR FORTRAN subroutines, and lists of Job Control Language (JCL) files for the complete package. (author)
Direct methods of soil-structure interaction analysis for earthquake loadings
International Nuclear Information System (INIS)
Yun, J. B.; Kim, J. M.; Kim, Y. S. and others
1993-07-01
The objectives of this study are to review the methods of soil- structure interaction system analysis, particularly the direct method, and to carry out the blind prediction analysis of the Forced Vibration Test(FVT) before backfill in the course of Hualien LSST project. The scope and contents of this study are as follows : theoretical review on soil-structure interaction analysis methods, free-field response analysis methods, modelling methods of unbounded exterior region, hualien LSST FVT blind prediction analysis before backfill. The analysis results are found to be very well compared with the field test results
Energy Technology Data Exchange (ETDEWEB)
Kivotides, Demosthenes, E-mail: demosthenes.kivotides@strath.ac.uk
2017-02-12
An asymptotically exact method for the direct computation of turbulent polymeric liquids that includes (a) fully resolved, creeping microflow fields due to hydrodynamic interactions between chains, (b) exact account of (subfilter) residual stresses, (c) polymer Brownian motion, and (d) direct calculation of chain entanglements, is formulated. Although developed in the context of polymeric fluids, the method is equally applicable to turbulent colloidal dispersions and aerosols. - Highlights: • An asymptotically exact method for the computation of polymer and colloidal fluids is developed. • The method is valid for all flow inertia and all polymer volume fractions. • The method models entanglements and hydrodynamic interactions between polymer chains.
Control Configuration Selection for Multivariable Descriptor Systems
DEFF Research Database (Denmark)
Shaker, Hamid Reza; Stoustrup, Jakob
2012-01-01
Control configuration selection is the procedure of choosing the appropriate input and output pairs for the design of SISO (or block) controllers. This step is an important prerequisite for a successful industrial control strategy. In industrial practices it is often the case that the system, whi...... is that it can be used to propose a richer sparse or block diagonal controller structure. The interaction measure is used for control configuration selection of the linearized CSTR model with descriptor from....
Vendlinski, Matthew K.; Lemery-Chalfant, Kathryn; Essex, Marilyn J.; Goldsmith, H. Hill
2011-01-01
Background: Identifying how genetic risk interacts with experience to predict psychopathology is an important step toward understanding the etiology of mental health problems. Few studies have examined genetic risk by experience interaction (GxE) in the development of childhood psychopathology. Methods: We used both co-twin and parent mental…
Investigating Learning with an Interactive Tutorial: A Mixed-Methods Strategy
de Villiers, M. R.; Becker, Daphne
2017-01-01
From the perspective of parallel mixed-methods research, this paper describes interactivity research that employed usability-testing technology to analyse cognitive learning processes; personal learning styles and times; and errors-and-recovery of learners using an interactive e-learning tutorial called "Relations." "Relations"…
International Nuclear Information System (INIS)
Taguchi, M.; Braicovich, L.; Tagliaferri, A.; Dallera, C.; Giarda, K.; Ghiringhelli, G.; Brookes, N.B.; Borgatti, F.
2001-03-01
We consider the X-Ray Resonant Raman Scattering (RRS) in La in the whole M 4,5 region ending with a state with a 4p hole, along the sequence 3d 10 4f 0 →3d 9 4f 1 →3d 10 4p 5 4f 1 . The final state configuration mixes with that with two 4d holes i.e. 3d 10 4d 8 4f n+2 having almost the same energy. Thus RRS must be described by introducing final state Configuration Interaction (CI) between states with one 4p hole and with two 4d holes. This approach allows detailed experimental data on La-metal to be interpreted on the basis of a purely ionic approach. It is shown that the inclusion of CI is crucial and has very clear effects. The calculations with the Kramers-Heisenberg formula describe all measured spectral features appearing in the strict Raman regime i.e. dispersing with the incident photon energy. In the experiment also a nondispersive component is present when the excitation energy is greater than about 2 eV above the M 5 peak. The shape and position of this component is well accounted for by a model based on all possible partitions of the excitation energy between localised and extended states. However, the intensity of the nondispersive component is greater in the measurements, suggesting a rearrangement in the intermediate excited state. The comparison of ionic calculations with the metal measurements is legitimate, as shown by the comparison between the measurements on La-metal and on LaF 3 with M 5 excitation, giving the same spectrum within the experimental accuracy. Moreover, the experiment shows that the final lifetime broadening is much greater in the final states corresponding to lower outgoing photon energies than in the states corresponding to higher outgoing photon energies. (author)
Reference frame for Product Configuration
DEFF Research Database (Denmark)
Ladeby, Klaes Rohde; Oddsson, Gudmundur Valur
2011-01-01
a reference frame for configuration that permits 1) a more precise understanding of a configuration system, 2) a understanding of how the configuration system relate to other systems, and 3) a definition of the basic concepts in configuration. The total configuration system, together with the definition...
Filatovas, Ernestas; Podkopaev, Dmitry; Kurasova, Olga
2015-01-01
Interactive methods of multiobjective optimization repetitively derive Pareto optimal solutions based on decision maker’s preference information and present the obtained solutions for his/her consideration. Some interactive methods save the obtained solutions into a solution pool and, at each iteration, allow the decision maker considering any of solutions obtained earlier. This feature contributes to the flexibility of exploring the Pareto optimal set and learning about the op...
Remembering facial configurations.
Bruce, V; Doyle, T; Dench, N; Burton, M
1991-02-01
Eight experiments are reported showing that subjects can remember rather subtle aspects of the configuration of facial features to which they have earlier been exposed. Subjects saw several slightly different configurations (formed by altering the relative placement of internal features of the face) of each of ten different faces, and they were asked to rate the apparent age and masculinity-femininity of each. Afterwards, subjects were asked to select from pairs of faces the configuration which was identical to one previously rated. Subjects responded strongly to the central or "prototypical" configuration of each studied face where this was included as one member of each test pair, whether or not it had been studied (Experiments 1, 2 and 4). Subjects were also quite accurate at recognizing one of the previously encountered extremes of the series of configurations that had been rated (Experiment 3), but when unseen prototypes were paired with seen exemplars subjects' performance was at chance (Experiment 5). Prototype learning of face patterns was shown to be stronger than that for house patterns, though both classes of patterns were affected equally by inversion (Experiment 6). The final two experiments demonstrated that preferences for the prototype could be affected by instructions at study and by whether different exemplars of the same face were shown consecutively or distributed through the study series. The discussion examines the implications of these results for theories of the representation of faces and for instance-based models of memory.
Directory of Open Access Journals (Sweden)
Roham Rafiee
2013-01-01
Full Text Available The interaction between the carbon nanotubes (CNT and the polymer is a key factor for determining the mechanical, thermal, and electrical properties of the CNT/polymer nanocomposite. However, it is difficult to measure experimentally the interfacial bonding properties between the CNT and the surrounding polymer. Therefore, computational modeling is used to predict the interaction properties. Different scale models, from atomistic to continuum, are critically reviewed addressing the advantages, the disadvantages, and the future challenges. Various methods of improvement for measuring the interaction properties are described. Finally, it is concluded that the semicontinuum modeling may be the best candidate for modeling the interaction between the CNT and the polymer.
Interaction of methotrexate with trypsin analyzed by spectroscopic and molecular modeling methods
Wang, Yanqing; Zhang, Hongmei; Cao, Jian; Zhou, Qiuhua
2013-11-01
Trypsin is one of important digestive enzymes that have intimate correlation with human health and illness. In this work, the interaction of trypsin with methotrexate was investigated by spectroscopic and molecular modeling methods. The results revealed that methotrexate could interact with trypsin with about one binding site. Methotrexate molecule could enter into the primary substrate-binding pocket, resulting in inhibition of trypsin activity. Furthermore, the thermodynamic analysis implied that electrostatic force, hydrogen bonding, van der Waals and hydrophobic interactions were the main interactions for stabilizing the trypsin-methotrexate system, which agreed well with the results from the molecular modeling study.
Schmeier, Sebastian
2011-07-05
Background: Physical interactions between transcription factors (TFs) are necessary for forming regulatory protein complexes and thus play a crucial role in gene regulation. Currently, knowledge about the mechanisms of these TF interactions is incomplete and the number of known TF interactions is limited. Computational prediction of such interactions can help identify potential new TF interactions as well as contribute to better understanding the complex machinery involved in gene regulation. Methodology: We propose here such a method for the prediction of TF interactions. The method uses only the primary sequence information of the interacting TFs, resulting in a much greater simplicity of the prediction algorithm. Through an advanced feature selection process, we determined a subset of 97 model features that constitute the optimized model in the subset we considered. The model, based on quadratic discriminant analysis, achieves a prediction accuracy of 85.39% on a blind set of interactions. This result is achieved despite the selection for the negative data set of only those TF from the same type of proteins, i.e. TFs that function in the same cellular compartment (nucleus) and in the same type of molecular process (transcription initiation). Such selection poses significant challenges for developing models with high specificity, but at the same time better reflects real-world problems. Conclusions: The performance of our predictor compares well to those of much more complex approaches for predicting TF and general protein-protein interactions, particularly when taking the reduced complexity of model utilisation into account. © 2011 Schmeier et al.
Directory of Open Access Journals (Sweden)
Sebastian Schmeier
Full Text Available BACKGROUND: Physical interactions between transcription factors (TFs are necessary for forming regulatory protein complexes and thus play a crucial role in gene regulation. Currently, knowledge about the mechanisms of these TF interactions is incomplete and the number of known TF interactions is limited. Computational prediction of such interactions can help identify potential new TF interactions as well as contribute to better understanding the complex machinery involved in gene regulation. METHODOLOGY: We propose here such a method for the prediction of TF interactions. The method uses only the primary sequence information of the interacting TFs, resulting in a much greater simplicity of the prediction algorithm. Through an advanced feature selection process, we determined a subset of 97 model features that constitute the optimized model in the subset we considered. The model, based on quadratic discriminant analysis, achieves a prediction accuracy of 85.39% on a blind set of interactions. This result is achieved despite the selection for the negative data set of only those TF from the same type of proteins, i.e. TFs that function in the same cellular compartment (nucleus and in the same type of molecular process (transcription initiation. Such selection poses significant challenges for developing models with high specificity, but at the same time better reflects real-world problems. CONCLUSIONS: The performance of our predictor compares well to those of much more complex approaches for predicting TF and general protein-protein interactions, particularly when taking the reduced complexity of model utilisation into account.
Research progress in machine learning methods for gene-gene interaction detection.
Peng, Zhe-Ye; Tang, Zi-Jun; Xie, Min-Zhu
2018-03-20
Complex diseases are results of gene-gene and gene-environment interactions. However, the detection of high-dimensional gene-gene interactions is computationally challenging. In the last two decades, machine-learning approaches have been developed to detect gene-gene interactions with some successes. In this review, we summarize the progress in research on machine learning methods, as applied to gene-gene interaction detection. It systematically examines the principles and limitations of the current machine learning methods used in genome wide association studies (GWAS) to detect gene-gene interactions, such as neural networks (NN), random forest (RF), support vector machines (SVM) and multifactor dimensionality reduction (MDR), and provides some insights on the future research directions in the field.
Studies on the arctiin and its interaction with DNA by spectral methods
International Nuclear Information System (INIS)
Sun Yantao; Zhang Hanqi; Bi Shuyun; Zhou Xiaofu; Wang Liang; Yan Yongsheng
2011-01-01
The emission spectra of arctiin were determined under various experimental conditions. In addition, a fluorescence method was developed to obtain the binding constants and sites of the interaction between arctiin and DNA. A competitive binding experiment and melting temperature mensuration were carried out to investigate the binding mechanism of arctiin and DNA. The experimental results showed that the interaction between arctiin and DNA belongs to a groove binding mode. - Highlights: → Determined the emission spectra of arctiin by fluorescence spectrometry. → Obtain the binding constants and sites of interaction between arctiin and DNA. → Calculate the binding parameters according an improved calculation method.
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.
The LHCb configuration database
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...
CERN. Geneva
2014-01-01
Future experiments propose to make precision measurements of parameters in the neutrino mixing matrix, including the possibly maximal mixing angle theta23, and an unknown CP violating phase, dCP, by comparing the event rate of neutrinos and antineutrinos observed close to, and far from the source. Such "near to far" extrapolation methods must achieve percent level understanding of neutrino and antineutrino interactions; the interaction determines the relationship between experimental observables and the oscillation probability which depends on the neutrino energy. However, recent developments over the last 5 years demonstrate that our understanding of neutrino interactions is insufficient. In particular, the interaction of neutrinos on correlated pairs of nucleons has only recently been added to neutrino interaction simulations. The identification of these processes as interactions on a single nucleon results in a significant bias to the measured mixing parameters, even when near detector i...
Wavefunction and energy of the 1s22sns configuration in a beryllium atom
International Nuclear Information System (INIS)
Huang Shizhong; Ma Kun; Yu Jiaming; Liu Fen
2008-01-01
A new set of trial functions for 1s 2 2sns configurations in a beryllium atom is suggested. A Mathematica program based on the variational method is developed to calculate the wavefunctions and energies of 1s 2 2sns (n = 3–6) configurations in a beryllium atom. Non-relativistic energy, polarization correction and relativistic correction which include mass correction, one-and two-body Darwin corrections, spin-spin contact interaction and orbit-orbit interaction, are calculated respectively. The results are in good agreement with experimental data. (atomic and molecular physics)
Oxygen configurations in silica
International Nuclear Information System (INIS)
Chelikowsky, James R.; Chadi, D. J.; Binggeli, N.
2000-01-01
We propose a transition state for oxygen in silica. This state is produced by the insertion of an oxygen molecule into the Si-O-Si bond, i.e., it consists of producing a Si-O-O-O-Si bond. This state allows molecular oxygen diffusion in silica without breaking the molecular O 2 bond and it is energetically more stable than a peroxy configuration. This configuration may allow for exchange of molecular oxygen with the oxygen in the silica framework. (c) 2000 The American Physical Society
Takemoto, Kazuhiro; Aie, Kazuki
2017-05-25
Host-pathogen interactions are important in a wide range of research fields. Given the importance of metabolic crosstalk between hosts and pathogens, a metabolic network-based reverse ecology method was proposed to infer these interactions. However, the validity of this method remains unclear because of the various explanations presented and the influence of potentially confounding factors that have thus far been neglected. We re-evaluated the importance of the reverse ecology method for evaluating host-pathogen interactions while statistically controlling for confounding effects using oxygen requirement, genome, metabolic network, and phylogeny data. Our data analyses showed that host-pathogen interactions were more strongly influenced by genome size, primary network parameters (e.g., number of edges), oxygen requirement, and phylogeny than the reserve ecology-based measures. These results indicate the limitations of the reverse ecology method; however, they do not discount the importance of adopting reverse ecology approaches altogether. Rather, we highlight the need for developing more suitable methods for inferring host-pathogen interactions and conducting more careful examinations of the relationships between metabolic networks and host-pathogen interactions.
Directory of Open Access Journals (Sweden)
Michaela Wimmerová
Full Text Available Carbohydrate-receptor interactions are an integral part of biological events. They play an important role in many cellular processes, such as cell-cell adhesion, cell differentiation and in-cell signaling. Carbohydrates can interact with a receptor by using several types of intermolecular interactions. One of the most important is the interaction of a carbohydrate's apolar part with aromatic amino acid residues, known as dispersion interaction or CH/π interaction. In the study presented here, we attempted for the first time to quantify how the CH/π interaction contributes to a more general carbohydrate-protein interaction. We used a combined experimental approach, creating single and double point mutants with high level computational methods, and applied both to Ralstonia solanacearum (RSL lectin complexes with α-L-Me-fucoside. Experimentally measured binding affinities were compared with computed carbohydrate-aromatic amino acid residue interaction energies. Experimental binding affinities for the RSL wild type, phenylalanine and alanine mutants were -8.5, -7.1 and -4.1 kcal x mol(-1, respectively. These affinities agree with the computed dispersion interaction energy between carbohydrate and aromatic amino acid residues for RSL wild type and phenylalanine, with values -8.8, -7.9 kcal x mol(-1, excluding the alanine mutant where the interaction energy was -0.9 kcal x mol(-1. Molecular dynamics simulations show that discrepancy can be caused by creation of a new hydrogen bond between the α-L-Me-fucoside and RSL. Observed results suggest that in this and similar cases the carbohydrate-receptor interaction can be driven mainly by a dispersion interaction.
Global Value Chain Configuration
DEFF Research Database (Denmark)
Hernandez, Virginia; Pedersen, Torben
2017-01-01
modes chosen and the different ways of coordinating them. We also examine the outcomes of a global value chain configuration in terms of performance and upgrading. Our aim is to review the state of the art of these issues, identify research gaps and suggest new lines for future research that would...
Inclusive Services Innovation Configuration
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…
Ansible configuration management
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.
Suppression of stochastic pulsation in laser-plasma interaction by smoothing methods
International Nuclear Information System (INIS)
Hora, H.; Aydin, M.
1992-01-01
The control of the very complex behavior of a plasma with laser interaction by smoothing with induced spatial incoherence or other methods was related to improving the lateral uniformity of the irradiation. While this is important, it is shown from numerical hydrodynamic studies that the very strong temporal pulsation (stuttering) will mostly be suppressed by these smoothing methods too
Hiratsuka, Hiroyoshi; Suzuki, Hanako; Pusina, Alexis
2016-01-01
One of the current challenges in the field of intercultural education comes from the limited availability of training efficacy studies. The present study focused on explaining the effectiveness of the Contrast Culture Method (CCM) as an intercultural education method for managing interpersonal interactions across cultures between graduate…
Studying Children’s friendship activities ethically using the Interaction Based Observation Method
DEFF Research Database (Denmark)
Sørensen, Hanne Værum
2018-01-01
The aim of this chapter is to acknowledge the influence that the interaction based observation method developed by Mariane Hedegaard has had on my studies of young children’s friendship activities. Hedegaard has problematized how existing methods of evaluating children’s development were inadequate...
Application of multi-locus analytical methods to identify interacting loci in case-control studies.
Vermeulen, S.; Heijer, M. den; Sham, P.; Knight, J.
2007-01-01
To identify interacting loci in genetic epidemiological studies the application of multi-locus methods of analysis is warranted. Several more advanced classification methods have been developed in the past years, including multiple logistic regression, sum statistics, logic regression, and the
Experimental and mathematical modeling methods for the investigation of toxicological interactions
International Nuclear Information System (INIS)
El-Masri, Hisham A.
2007-01-01
While procedures have been developed and used for many years to assess risk and determine acceptable exposure levels to individual chemicals, most cases of environmental contamination can result in concurrent or sequential exposure to more than one chemical. Toxicological predictions of such combinations must be based on an understanding of the mechanisms of action and interaction of the components of the mixtures. Statistical and experimental methods test the existence of toxicological interactions in a mixture. However, these methods are limited to experimental data ranges for which they are derived, in addition to limitations caused by response differences from experimental animals to humans. Empirical methods such as isobolograms, median-effect principle and response surface methodology (RSM) are based on statistical experimental design and regression of data. For that reason, the predicted response surfaces can be used for extrapolation across dose regions where interaction mechanisms are not anticipated to change. In general, using these methods for predictions can be problematic without including biologically based mechanistic descriptions that can account for dose and species differences. Mechanistically based models, such as physiologically based pharmacokinetic/pharmacodynamic (PBPK/PD) models, include explicit descriptions of interaction mechanisms which are related to target tissues levels. These models include dose-dependent mechanistic hypotheses of toxicological interactions which can be tested by model-directed experimental design and used to identify dose regions where interactions are not significant
Henry, Stephen G; Fetters, Michael D
2012-01-01
We describe the concept and method of video elicitation interviews and provide practical guidance for primary care researchers who want to use this qualitative method to investigate physician-patient interactions. During video elicitation interviews, researchers interview patients or physicians about a recent clinical interaction using a video recording of that interaction as an elicitation tool. Video elicitation is useful because it allows researchers to integrate data about the content of physician-patient interactions gained from video recordings with data about participants' associated thoughts, beliefs, and emotions gained from elicitation interviews. This method also facilitates investigation of specific events or moments during interactions. Video elicitation interviews are logistically demanding and time consuming, and they should be reserved for research questions that cannot be fully addressed using either standard interviews or video recordings in isolation. As many components of primary care fall into this category, high-quality video elicitation interviews can be an important method for understanding and improving physician-patient interactions in primary care.
Henry, Stephen G.; Fetters, Michael D.
2012-01-01
We describe the concept and method of video elicitation interviews and provide practical guidance for primary care researchers who want to use this qualitative method to investigate physician-patient interactions. During video elicitation interviews, researchers interview patients or physicians about a recent clinical interaction using a video recording of that interaction as an elicitation tool. Video elicitation is useful because it allows researchers to integrate data about the content of physician-patient interactions gained from video recordings with data about participants’ associated thoughts, beliefs, and emotions gained from elicitation interviews. This method also facilitates investigation of specific events or moments during interactions. Video elicitation interviews are logistically demanding and time consuming, and they should be reserved for research questions that cannot be fully addressed using either standard interviews or video recordings in isolation. As many components of primary care fall into this category, high-quality video elicitation interviews can be an important method for understanding and improving physician-patient interactions in primary care. PMID:22412003
A method for fast energy estimation and visualization of protein-ligand interaction
Tomioka, Nobuo; Itai, Akiko; Iitaka, Yoichi
1987-10-01
A new computational and graphical method for facilitating ligand-protein docking studies is developed on a three-dimensional computer graphics display. Various physical and chemical properties inside the ligand binding pocket of a receptor protein, whose structure is elucidated by X-ray crystal analysis, are calculated on three-dimensional grid points and are stored in advance. By utilizing those tabulated data, it is possible to estimate the non-bonded and electrostatic interaction energy and the number of possible hydrogen bonds between protein and ligand molecules in real time during an interactive docking operation. The method also provides a comprehensive visualization of the local environment inside the binding pocket. With this method, it becomes easier to find a roughly stable geometry of ligand molecules, and one can therefore make a rapid survey of the binding capability of many drug candidates. The method will be useful for drug design as well as for the examination of protein-ligand interactions.
A novel method to survey parameters of an ion beam and its interaction with a target
Long, J. D.; Yang, Z.; Li, J.; Wang, X. H.; Wang, T.; Lan, C. H.; Dong, P.; Li, X.; He, J. L.; Zheng, L.; Liu, P.
2017-09-01
Beam profile and composition of the pulsed ion beam from a vacuum arc source are valuable information for designing a high-intensity deuterium-tritium neutron generator. Traditional methods are notoriously difficult to obtain the information at the same time. A novel off-line diagnostic method is presented, which can obtain the transverse beam profile with high resolution as well as species of the ions in the beam. The method is using a silicon target with high purity to interact with the ion beam, and then use secondary ion mass spectrometry (SIMS) to analyze the interaction zone of the target to get the beam information. More information on beam-target interaction could get simultaneously. Proof-of-principle simulation and experimental works have demonstrated this method is practical.
International Nuclear Information System (INIS)
Takeda, T.; Uto, N.
1988-01-01
Several methods to determine cell-averaged group cross sections and anisotropic diffusion coefficients which consider the interaction effect between core fuel cells and control rods or control rod followers have been compared to discuss the physical meaning included in cell homogenization. As the cell homogenization methods considered are the commonly used flux-weighting method, the reaction rate preservation method and the reactivity preservation method. These homogenization methods have been applied to control rod worth calculations in 1-D slab cores to investigate their applicability. (author). 6 refs, 2 figs, 9 tabs
Experimental and theoretical study of the hyperfine structure in the lower configurations in 45Sc II
International Nuclear Information System (INIS)
Villemoes, P.; van Leeuwen, R.; Arnesen, A.; Heijkenskjoeld, F.; Kastberg, A.; Larsson, M.O.; Kotochigova, S.A.
1992-01-01
We have measured the hyperfine structure (hfs) of 12 levels in the configurations 3d4s, 3d 2 , and 3d4p in singly ionized scandium by collinear fast-ion-beam--laser spectroscopy. The hfs of the four levels in the configuration 3d4s has to our knowledge not been measured before. From these levels the ions were excited to levels in the 3d4p configuration by the frequency-doubled output of a ring dye laser with an intracavity mounted LiIO 3 crystal. Levels in the 3d 2 configuration were excited to levels in the 3d4p configuration with visible laser light. The resulting magnetic dipole (A) and electric quadrupole (B) hfs constants are analyzed in Sandars-Beck effective-operator formalism. The multiconfiguration Dirac-Fock method has been used to calculate the hfs constants for levels in the configurations 3d4s, 3d5s, 3d6s, 3d 2 , and 3d4p. Within the framework of the configuration-interaction method, an approach is presented for the calculation of the core polarization, which uses a virtual basis set localized inside the core. For all levels, this approach gives better results compared to previously published calculations
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...
Directory of Open Access Journals (Sweden)
Saad H. Ammar
2018-01-01
Full Text Available In this paper, split-plate airlift electrochemical reactor as an apparatus with new configuration for wastewater treatment was provided. Two aluminum plates were fixed inside the reactor and present two functions; first it works as split plates for internal loop generation of the airlift system (the zone between the two plates acts as riser while the other two zones act as downcomer and second it works as two electrodes for electrocoagulation process. Simulated wastewater contaminated with zinc ions was used to test the performance of this apparatus for zinc removal by studying the effect of different experimental variables such as initial concentration of zinc (50-800 ppm, electrical current density (2.67-21.4 mA/cm2, initial pH (3-11, air flowrate (12-50 LPH, and implicitly the electrocoagulation time. The results have shown the applicability of this split-plate airlift reactor as electrocoagulation cell in the treatment of wastewater such as wastewater containing Zink ions. The Zink removal percent was shown to increase upon increasing the current density and the electrolysis time. Also best removal percent was achieved in the initial pH range between 7 and 9. The minimum electrocoagulation time required for removal of ≥ 90% of Zn(II decreases from 90 to 22 min when operating current density increases from 2.67 to 21.4 mA/cm2.
Extraction of Protein Interaction Data: A Comparative Analysis of Methods in Use
Directory of Open Access Journals (Sweden)
Jose Hena
2007-01-01
Full Text Available Several natural language processing tools, both commercial and freely available, are used to extract protein interactions from publications. Methods used by these tools include pattern matching to dynamic programming with individual recall and precision rates. A methodical survey of these tools, keeping in mind the minimum interaction information a researcher would need, in comparison to manual analysis has not been carried out. We compared data generated using some of the selected NLP tools with manually curated protein interaction data (PathArt and IMaps to comparatively determine the recall and precision rate. The rates were found to be lower than the published scores when a normalized definition for interaction is considered. Each data point captured wrongly or not picked up by the tool was analyzed. Our evaluation brings forth critical failures of NLP tools and provides pointers for the development of an ideal NLP tool.
Moradi, Sajad; Taran, Mojtaba; Shahlaei, Mohsen
2018-02-01
The study on the interaction of human serum albumin and Gum Tragacanth, a biodegradable bio-polymer, has been undertaken. For this purpose, several experimental and computational methods were used. Investigation of thermodynamic parameters and mode of interactions were carried out using Fluorescence spectroscopy in 300 and 310K. Also, a Fourier transformed infrared spectra and synchronous fluorescence spectroscopy was performed. To give detailed insight of possible interactions, docking and molecular dynamic simulations were also applied. Results show that the interaction is based on hydrogen bonding and van der Waals forces. Structural analysis implies on no adverse change in protein conformation during binding of GT. Furthermore, computational methods confirm some evidence on secondary structure enhancement of protein as a presence of combining with Gum Tragacanth. Copyright © 2017 Elsevier B.V. All rights reserved.
Brehm, Christoph; Barad, Michael F.; Kiris, Cetin C.
2016-01-01
An immersed boundary method for the compressible Navier-Stokes equation and the additional infrastructure that is needed to solve moving boundary problems and fully coupled fluid-structure interaction is described. All the methods described in this paper were implemented in NASA's LAVA solver framework. The underlying immersed boundary method is based on the locally stabilized immersed boundary method that was previously introduced by the authors. In the present paper this method is extended to account for all aspects that are involved for fluid structure interaction simulations, such as fast geometry queries and stencil computations, the treatment of freshly cleared cells, and the coupling of the computational fluid dynamics solver with a linear structural finite element method. The current approach is validated for moving boundary problems with prescribed body motion and fully coupled fluid structure interaction problems in 2D and 3D. As part of the validation procedure, results from the second AIAA aeroelastic prediction workshop are also presented. The current paper is regarded as a proof of concept study, while more advanced methods for fluid structure interaction are currently being investigated, such as geometric and material nonlinearities, and advanced coupling approaches.
Direct methods of soil-structure interaction analysis for earthquake loadings(II)
Energy Technology Data Exchange (ETDEWEB)
Yun, Chung Bang; Lee, S. R.; Kim, J. M.; Park, K. L.; Oh, S. B.; Choi, J. S.; Kim, Y. S. [Korea Advanced Institute of Science Technology, Daejeon (Korea, Republic of)
1994-07-15
In this study, methods for 3-D soil-structure interaction analysis have been studied. They are 3-D axisymmetric analysis method, 3-D axisymmetric finite element method incorporating infinite elements, and 3-D boundary element methods. The computer code, named as 'KIESSI - PF', has been developed which is based on the 3-D axisymmetric finite element method coupled with infinite element method. It is able to simulate forced vibration test results of a soil-structure interaction system. The Hualien FVT post-correlation analysis before backfill and the blind prediction analysis after backfill have been carried out using the developed computer code 'KIESSI - PF'.
Turbulence-cascade interaction noise using an advanced digital filter method
Gea Aguilera, Fernando; Gill, James; Zhang, Xin; Nodé-Langlois, Thomas
2016-01-01
Fan wakes interacting with outlet guide vanes is a major source of noise in modern turbofan engines. In order to study this source of noise, the current work presents two-dimensional simulations of turbulence-cascade interaction noise using a computational aeroacoustic methodology. An advanced digital filter method is used for the generation of isotropic synthetic turbulence in a linearised Euler equation solver. A parameter study is presented to assess the influence of airfoil thickness, mea...
International Nuclear Information System (INIS)
Anghel, Dragoş-Victor
2012-01-01
I show that if the total energy of a system of interacting particles may be written as a sum of quasiparticle energies, then the system of quasiparticles can be viewed, in general, as an ideal gas with fractional exclusion statistics (FES). The general method for calculating the FES parameters is also provided. The interacting particle system cannot be described as an ideal gas of Bose and Fermi quasiparticles except in trivial situations.
Conversation analysis as a method for investigating interaction in care home environments.
Chatwin, John
2014-11-01
This article gives an outline of how the socio-linguistic approach of conversation analysis can be applied to the analysis of carer-patient interaction in care homes. A single case study from a routine encounter in a residential care home is presented. This is used to show how the conversation analysis method works, the kinds of interactional and communication features it can expose, and what specific contribution this kind of micro-interactional approach may make to improving quality of care in these environments. © The Author(s) 2013 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.
Soil-structure interaction analysis of NPP containments: substructure and frequency domain methods
International Nuclear Information System (INIS)
Venancio-Filho, F.; Almeida, M.C.F.; Ferreira, W.G.; De Barros, F.C.P.
1997-01-01
Substructure and frequency domain methods for soil-structure interaction are addressed in this paper. After a brief description of mathematical models for the soil and of excitation, the equations for dynamic soil-structure interaction are developed for a rigid surface foundation and for an embedded foundation. The equations for the frequency domain analysis of MDOF systems are provided. An example of soil-structure interaction analysis with frequency-dependent soil properties is given and examples of identification of foundation impedance functions and soil properties are presented. (orig.)
Bekdemir, Ahmet; Stellacci, Francesco
2016-10-01
Nanomedicine requires in-depth knowledge of nanoparticle-protein interactions. These interactions are studied with methods limited to large or fluorescently labelled nanoparticles as they rely on scattering or fluorescence-correlation signals. Here, we have developed a method based on analytical ultracentrifugation (AUC) as an absorbance-based, label-free tool to determine dissociation constants (KD), stoichiometry (Nmax), and Hill coefficient (n), for the association of bovine serum albumin (BSA) with gold nanoparticles. Absorption at 520 nm in AUC renders the measurements insensitive to unbound and aggregated proteins. Measurements remain accurate and do not become more challenging for small (sub-10 nm) nanoparticles. In AUC, frictional ratio analysis allows for the qualitative assessment of the shape of the analyte. Data suggests that small-nanoparticles/protein complexes significantly deviate from a spherical shape even at maximum coverage. We believe that this method could become one of the established approaches for the characterization of the interaction of (small) nanoparticles with proteins.
Simulation of isothermal multi-phase fuel-coolant interaction using MPS method with GPU acceleration
Energy Technology Data Exchange (ETDEWEB)
Gou, W.; Zhang, S.; Zheng, Y. [Zhejiang Univ., Hangzhou (China). Center for Engineering and Scientific Computation
2016-07-15
The energetic fuel-coolant interaction (FCI) has been one of the primary safety concerns in nuclear power plants. Graphical processing unit (GPU) implementation of the moving particle semi-implicit (MPS) method is presented and used to simulate the fuel coolant interaction problem. The governing equations are discretized with the particle interaction model of MPS. Detailed implementation on single-GPU is introduced. The three-dimensional broken dam is simulated to verify the developed GPU acceleration MPS method. The proposed GPU acceleration algorithm and developed code are then used to simulate the FCI problem. As a summary of results, the developed GPU-MPS method showed a good agreement with the experimental observation and theoretical prediction.
Soil-structure interaction in nuclear power plants: a comparison of methods
International Nuclear Information System (INIS)
Wight, L.H.
1976-06-01
We performed an extensive parametric survey to analyze the differences between two methods of calculating soil-structure interaction. One method involves discretizing the soil-structure system and solving for the complete response with the LUSH computer code. The other method solves for the lumped mass structural response with Whitman soil springs. Twelve soil-structure interaction problems are solved by each of these methods. Representative results are presented and discussed. The debate within the nuclear industry in the United States over the relative merits of various methods of calculating soil-structure interaction has intensified over the last three years. The debate is largely the result of the U.S. Nuclear Regulatory Commission's position generally favoring the finite element approach. Certain sectors of the industry claim that this ruling is without technical basis, that it requires unnecessary expense, and that it inhibits the judgment of the analyst. We have addressed each of these points through lumped mass and finite element calculations on a set of twelve soil-structure interaction problems. The results of these calculations indicate some of the consequences of the choice of method
A Review for Detecting Gene-Gene Interactions Using Machine Learning Methods in Genetic Epidemiology
Directory of Open Access Journals (Sweden)
Ching Lee Koo
2013-01-01
Full Text Available Recently, the greatest statistical computational challenge in genetic epidemiology is to identify and characterize the genes that interact with other genes and environment factors that bring the effect on complex multifactorial disease. These gene-gene interactions are also denoted as epitasis in which this phenomenon cannot be solved by traditional statistical method due to the high dimensionality of the data and the occurrence of multiple polymorphism. Hence, there are several machine learning methods to solve such problems by identifying such susceptibility gene which are neural networks (NNs, support vector machine (SVM, and random forests (RFs in such common and multifactorial disease. This paper gives an overview on machine learning methods, describing the methodology of each machine learning methods and its application in detecting gene-gene and gene-environment interactions. Lastly, this paper discussed each machine learning method and presents the strengths and weaknesses of each machine learning method in detecting gene-gene interactions in complex human disease.
Mechanical configuration and maintenance
International Nuclear Information System (INIS)
Brown, T.G.; Casini, G.; Churakov, G.F.
1982-01-01
The INTOR engineering design has been strongly influenced by considerations for assembly and maintenance. A maintenance philosophy was established at the outset of the conceptual design to insure that the tokamak configuration would be developed to accommodate maintenance requirements. The main features of the INTOR design are summarized in this paper with primary emphasis on the impact of maintenance considerations. The most apparent configuration design feature is the access provided for torus maintenance. Particular attention was given to the size and location of superconducting magnets and the location of vacuum boundaries. All of the poloidal field (PF) coils are placed outside of the bore of the toroidal field (TF) coils and located above and below an access opening between adjacent TF coils through which torus sectors are removed. A magnet structural configuration consisting of mechanically attached reinforcing members has been designed which facilitates the open access space for torus sector removal. For impurity control, a single null poloidal divertor was selected over a double null design in order to maintain sufficient access for pumping and maintenance of the collector. A double null divertor was found to severely limit access to the torus with the addition of divertor collectors and pumping at the top. For this reason, a single null concept was selected in spite of the more difficult design problems associated with the required asymmetric PF system and higher particle loadings
[Detection of protein-protein interactions by FRET and BRET methods].
Matoulková, E; Vojtěšek, B
2014-01-01
Nowadays, in vivo protein-protein interaction studies have become preferable detecting meth-ods that enable to show or specify (already known) protein interactions and discover their inhibitors. They also facilitate detection of protein conformational changes and discovery or specification of signaling pathways in living cells. One group of in vivo methods enabling these findings is based on fluorescent resonance energy transfer (FRET) and its bio-luminescent modification (BRET). They are based on visualization of protein-protein interactions via light or enzymatic excitation of fluorescent or bio-luminescent proteins. These methods allow not only protein localization within the cell or its organelles (or small animals) but they also allow us to quantify fluorescent signals and to discover weak or strong interaction partners. In this review, we explain the principles of FRET and BRET, their applications in the characterization of protein-protein interactions and we describe several findings using these two methods that clarify molecular and cellular mechanisms and signals related to cancer biology.
An explicit method in non-linear soil-structure interaction
International Nuclear Information System (INIS)
Kunar, R.R.
1981-01-01
The explicit method of analysis in the time domain is ideally suited for the solution of transient dynamic non-linear problems. Though the method is not new, its application to seismic soil-structure interaction is relatively new and deserving of public discussion. This paper describes the principles of the explicit approach in soil-structure interaction and it presents a simple algorithm that can be used in the development of explicit computer codes. The paper also discusses some of the practical considerations like non-reflecting boundaries and time steps. The practicality of the method is demonstrated using a computer code, PRESS, which is used to compare the treatment of strain-dependent properties using average strain levels over the whole time history (the equivalent linear method) and using the actual strain levels at every time step to modify the soil properties (non-linear method). (orig.)
A new approach to configurable primary data collection.
Stanek, J; Babkin, E; Zubov, M
2016-09-01
The formats, semantics and operational rules of data processing tasks in genomics (and health in general) are highly divergent and can rapidly change. In such an environment, the problem of consistent transformation and loading of heterogeneous input data to various target repositories becomes a critical success factor. The objective of the project was to design a new conceptual approach to configurable data transformation, de-identification, and submission of health and genomic data sets. Main motivation was to facilitate automated or human-driven data uploading, as well as consolidation of heterogeneous sources in large genomic or health projects. Modern methods of on-demand specialization of generic software components were applied. For specification of input-output data and required data collection activities, we propose a simple data model of flat tables as well as a domain-oriented graphical interface and portable representation of transformations in XML. Using such methods, the prototype of the Configurable Data Collection System (CDCS) was implemented in Java programming language with Swing graphical interfaces. The core logic of transformations was implemented as a library of reusable plugins. The solution is implemented as a software prototype for a configurable service-oriented system for semi-automatic data collection, transformation, sanitization and safe uploading to heterogeneous data repositories-CDCS. To address the dynamic nature of data schemas and data collection processes, the CDCS prototype facilitates interactive, user-driven configuration of the data collection process and extends basic functionality with a wide range of third-party plugins. Notably, our solution also allows for the reduction of manual data entry for data originally missing in the output data sets. First experiments and feedback from domain experts confirm the prototype is flexible, configurable and extensible; runs well on data owner's systems; and is not dependent on
Substructure method of soil-structure interaction analysis for earthquake loadings
Energy Technology Data Exchange (ETDEWEB)
Park, H. G.; Joe, Y. H. [Industrial Development Research Center, Univ. of Incheon, Incheon (Korea, Republic of)
1997-07-15
Substructure method has been preferably adopted for soil-structure interaction analysis because of its simplicity and economy in practical application. However, substructure method has some limitation in application and does not always give reliable results especially for embedded structures or layered soil conditions. The objective of this study to validate the reliability of the soil-structure interaction analysis results by the proposed substructure method using lumped-parameter model and suggest a method of seismic design of nuclear power plant structures with specific design conditions. In this study, theoretic background and modeling technique of soil-structure interaction phenomenon have been reviewed and an analysis technique based on substructure method using lumped-parameter model has been suggested. The practicality and reliability of the proposed method have been validated through the application of the method to the seismic analysis of the large-scale seismic test models. A technical guide for practical application and evaluation of the proposed method have been also provided through the various type parametric.
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...
Valence configurations in 214Rn
International Nuclear Information System (INIS)
Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.
1987-01-01
Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Steinbrecher, G. [Association Euratom-Nasti Romania, Dept. of Theoretical Physics, Physics Faculty, University of Craiova (Romania); Reuss, J.D.; Misguich, J.H. [Association Euratom-CEA Cadarache, 13 - Saint-Paul-lez-Durance (France). Dept. de Recherches sur la Fusion Controlee
2001-11-01
We first remind usual physical and mathematical concepts involved in the dynamics of Hamiltonian systems, and namely in chaotic systems described by discrete 2D maps (representing the intersection points of toroidal magnetic lines in a poloidal plane in situations of incomplete magnetic chaos in Tokamaks). Finding the periodic points characterizing chains of magnetic islands is an essential step not only to determine the skeleton of the phase space picture, but also to determine the flux of magnetic lines across semi-permeable barriers like Cantori. We discuss here several computational methods used to determine periodic points in N dimensions, which amounts to solve a set of N nonlinear coupled equations: Newton method, minimization techniques, Laplace or steepest descend method, conjugated direction method and Fletcher-Reeves method. We have succeeded to improve this last method in an important way, without modifying its useful double-exponential convergence. This improved method has been tested and applied to finding periodic points of high order m in the 2D 'Tokamap' mapping, for values of m along rational chains of winding number n/m converging towards a noble value where a Cantorus exists. Such precise positions of periodic points have been used in the calculation of the flux across this Cantorus. (authors)
International Nuclear Information System (INIS)
Perez, R.B.; Valentine, T.E.; Mihalczo, J.T.; Mattingly, J.K.
1997-01-01
A brief discussion of the Cf-252 source driven method for subcritical measurements serves as an introduction to the concept and use of the spectral ratio, Γ. It has also been shown that the Monte Carlo calculation of spectral densities and effective multiplication factors have as a common denominator the transport propagator. This commonality follows from the fact that the Neumann series expansion of the propagator lends itself to the Monte Carlo method. On this basis a linear relationship between the spectral ratio and the effective multiplication factor has been shown. This relationship demonstrates the ability of subcritical measurements of the ratio of spectral densities to validate transport theory methods and cross sections
Complexity of Configurators Relative to Integrations and Field of Application
DEFF Research Database (Denmark)
Kristjansdottir, Katrin; Shafiee, Sara; Battistello, Loris
. Moreover, configurators are commonly integrated to various IT systems within companies. The complexity of configurators is an important factor when it comes to performance, development and maintenance of the systems. A direct comparison of the complexity based on the different application...... integrations to other IT systems. The research method adopted in the paper is based on a survey followed with interviews where the unit of analysis is based on operating configurators within a company.......Configurators are applied widely to automate the specification processes at companies. The literature describes the industrial application of configurators supporting both sales and engineering processes, where configurators supporting the engineering processes are described more challenging...
CrowdAidRepair: A Crowd-Aided Interactive Data Repairing Method
Zhou, Jian
2016-03-25
Data repairing aims at discovering and correcting erroneous data in databases. Traditional methods relying on predefined quality rules to detect the conflict between data may fail to choose the right way to fix the detected conflict. Recent efforts turn to use the power of crowd in data repairing, but the crowd power has its own drawbacks such as high human intervention cost and inevitable low efficiency. In this paper, we propose a crowd-aided interactive data repairing method which takes the advantages of both rule-based method and crowd-based method. Particularly, we investigate the interaction between crowd-based repairing and rule-based repairing, and show that by doing crowd-based repairing to a small portion of values, we can greatly improve the repairing quality of the rule-based repairing method. Although we prove that the optimal interaction scheme using the least number of values for crowd-based repairing to maximize the imputation recall is not feasible to be achieved, still, our proposed solution identifies an efficient scheme through investigating the inconsistencies and the dependencies between values in the repairing process. Our empirical study on three data collections demonstrates the high repairing quality of CrowdAidRepair, as well as the efficiency of the generated interaction scheme over baselines.
Energy Technology Data Exchange (ETDEWEB)
Terano, Takao [Univ. of Tsukuba, Tokyo (Japan); Ishino, Yoko [Univ. of Tokyo (Japan)
1996-12-31
This paper describes a novel method to acquire efficient decision rules from questionnaire data using both simulated breeding and inductive learning techniques. The basic ideas of the method are that simulated breeding is used to get the effective features from the questionnaire data and that inductive learning is used to acquire simple decision rules from the data. The simulated breeding is one of the Genetic Algorithm (GA) based techniques to subjectively or interactively evaluate the qualities of offspring generated by genetic operations. In this paper, we show a basic interactive version of the method and two variations: the one with semi-automated GA phases and the one with the relatively evaluation phase via the Analytic Hierarchy Process (AHP). The proposed method has been qualitatively and quantitatively validated by a case study on consumer product questionnaire data.
An improved method for pancreas segmentation using SLIC and interactive region merging
Zhang, Liyuan; Yang, Huamin; Shi, Weili; Miao, Yu; Li, Qingliang; He, Fei; He, Wei; Li, Yanfang; Zhang, Huimao; Mori, Kensaku; Jiang, Zhengang
2017-03-01
Considering the weak edges in pancreas segmentation, this paper proposes a new solution which integrates more features of CT images by combining SLIC superpixels and interactive region merging. In the proposed method, Mahalanobis distance is first utilized in SLIC method to generate better superpixel images. By extracting five texture features and one gray feature, the similarity measure between two superpixels becomes more reliable in interactive region merging. Furthermore, object edge blocks are accurately addressed by re-segmentation merging process. Applying the proposed method to four cases of abdominal CT images, we segment pancreatic tissues to verify the feasibility and effectiveness. The experimental results show that the proposed method can make segmentation accuracy increase to 92% on average. This study will boost the application process of pancreas segmentation for computer-aided diagnosis system.
Energy Technology Data Exchange (ETDEWEB)
Wang, Huihui; Yang, Yonggang, E-mail: ygyang@sxu.edu.cn; Xiao, Liantuan; Jia, Suotang [State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006 (China)
2013-12-28
The geometry and infrared absorption spectrum of (RbCs){sub 2} have been studied by full dimensional quantum dynamics simulations. For this purpose, the potential energy and dipole moment surfaces are generated by means of a cluster expansion with all two and three mode correlations, and fitted to analytical expressions with negligible deviations. Accordingly, the ground state (RbCs){sub 2} has a diamond geometry with D{sub 2h} symmetry. The infrared spectrum with frequencies up to 120 cm{sup −1}, exhibits rich details of the fundamentals, overtones, and combination bands; the highest fundamental frequency of (RbCs){sub 2} is only 40.26 cm{sup −1}. The present study unravels important details of the interactions between the widely investigated ultracold RbCs molecules.
Studying generalised dark matter interactions with extended halo-independent methods
Energy Technology Data Exchange (ETDEWEB)
Kahlhoefer, Felix [DESY, Notkestraße 85,D-22607 Hamburg (Germany); Wild, Sebastian [Physik-Department T30d, Technische Universität München,James-Franck-Straße 1, D-85748 Garching (Germany)
2016-10-20
The interpretation of dark matter direct detection experiments is complicated by the fact that neither the astrophysical distribution of dark matter nor the properties of its particle physics interactions with nuclei are known in detail. To address both of these issues in a very general way we develop a new framework that combines the full formalism of non-relativistic effective interactions with state-of-the-art halo-independent methods. This approach makes it possible to analyse direct detection experiments for arbitrary dark matter interactions and quantify the goodness-of-fit independent of astrophysical uncertainties. We employ this method in order to demonstrate that the degeneracy between astrophysical uncertainties and particle physics unknowns is not complete. Certain models can be distinguished in a halo-independent way using a single ton-scale experiment based on liquid xenon, while other models are indistinguishable with a single experiment but can be separated using combined information from several target elements.
Studying generalised dark matter interactions with extended halo-independent methods
International Nuclear Information System (INIS)
Kahlhoefer, Felix; Wild, Sebastian
2016-07-01
The interpretation of dark matter direct detection experiments is complicated by the fact that neither the astrophysical distribution of dark matter nor the properties of its particle physics interactions with nuclei are known in detail. To address both of these issues in a very general way we develop a new framework that combines the full formalism of non-relativistic effective interactions with state-of-the-art halo-independent methods. This approach makes it possible to analyse direct detection experiments for arbitrary dark matter interactions and quantify the goodness-of-fit independent of astrophysical uncertainties. We employ this method in order to demonstrate that the degeneracy between astrophysical uncertainties and particle physics unknowns is not complete. Certain models can be distinguished in a halo-independent way using a single ton-scale experiment based on liquid xenon, while other models are indistinguishable with a single experiment but can be separated using combined information from several target elements.
Ultrahigh-dimensional variable selection method for whole-genome gene-gene interaction analysis
Directory of Open Access Journals (Sweden)
Ueki Masao
2012-05-01
Full Text Available Abstract Background Genome-wide gene-gene interaction analysis using single nucleotide polymorphisms (SNPs is an attractive way for identification of genetic components that confers susceptibility of human complex diseases. Individual hypothesis testing for SNP-SNP pairs as in common genome-wide association study (GWAS however involves difficulty in setting overall p-value due to complicated correlation structure, namely, the multiple testing problem that causes unacceptable false negative results. A large number of SNP-SNP pairs than sample size, so-called the large p small n problem, precludes simultaneous analysis using multiple regression. The method that overcomes above issues is thus needed. Results We adopt an up-to-date method for ultrahigh-dimensional variable selection termed the sure independence screening (SIS for appropriate handling of numerous number of SNP-SNP interactions by including them as predictor variables in logistic regression. We propose ranking strategy using promising dummy coding methods and following variable selection procedure in the SIS method suitably modified for gene-gene interaction analysis. We also implemented the procedures in a software program, EPISIS, using the cost-effective GPGPU (General-purpose computing on graphics processing units technology. EPISIS can complete exhaustive search for SNP-SNP interactions in standard GWAS dataset within several hours. The proposed method works successfully in simulation experiments and in application to real WTCCC (Wellcome Trust Case–control Consortium data. Conclusions Based on the machine-learning principle, the proposed method gives powerful and flexible genome-wide search for various patterns of gene-gene interaction.
International Nuclear Information System (INIS)
Amos, K.; Allen, L.J.; Steward, C.; Hodgson, P.E.; Sofianos, S.A.
1995-01-01
Direct solution of the Schroedinger equation and inversion methods of analysis of elastic scattering data are considered to evaluate the information that they can provide about the physical interaction between colliding nuclear particles. It was found that both optical model and inversion methods based upon inverse scattering theories are subject to ambiguities. Therefore, it is essential that elastic scattering data analyses are consistent with microscopic calculations of the potential. 25 refs
Energy Technology Data Exchange (ETDEWEB)
Amos, K.; Allen, L.J.; Steward, C. [Melbourne Univ., Parkville, VIC (Australia). School of Physics; Hodgson, P.E. [Oxford Univ. (United Kingdom). Dept. of Physics; Sofianos, S.A. [University of South Africa (UNISA), Pretoria (South Africa). Dept. of Physics
1995-10-01
Direct solution of the Schroedinger equation and inversion methods of analysis of elastic scattering data are considered to evaluate the information that they can provide about the physical interaction between colliding nuclear particles. It was found that both optical model and inversion methods based upon inverse scattering theories are subject to ambiguities. Therefore, it is essential that elastic scattering data analyses are consistent with microscopic calculations of the potential. 25 refs.
Configuration Management Program Plan
International Nuclear Information System (INIS)
1991-01-01
Westinghouse Savannah River Company (WSRC) has established a configuration management (CM) plan to execute the SRS CM Policy and the requirements of the DOE Order 4700.1. The Reactor Restart Division (RRD) has developed its CM Plan under the SRS CM Program and is implementing it via the RRD CM Program Plan and the Integrated Action Plan. The purpose of the RRD CM program is to improve those processes which are essential to the safe and efficient operation of SRS production reactors. This document provides details of this plan
Tu, S W; Eriksson, H; Gennari, J H; Shahar, Y; Musen, M A
1995-06-01
PROTEGE-II is a suite of tools and a methodology for building knowledge-based systems and domain-specific knowledge-acquisition tools. In this paper, we show how PROTEGE-II can be applied to the task of providing protocol-based decision support in the domain of treating HIV-infected patients. To apply PROTEGE-II, (1) we construct a decomposable problem-solving method called episodic skeletal-plan refinement, (2) we build an application ontology that consists of the terms and relations in the domain, and of method-specific distinctions not already captured in the domain terms, and (3) we specify mapping relations that link terms from the application ontology to the domain-independent terms used in the problem-solving method. From the application ontology, we automatically generate a domain-specific knowledge-acquisition tool that is custom-tailored for the application. The knowledge-acquisition tool is used for the creation and maintenance of domain knowledge used by the problem-solving method. The general goal of the PROTEGE-II approach is to produce systems and components that are reusable and easily maintained. This is the rationale for constructing ontologies and problem-solving methods that can be composed from a set of smaller-grained methods and mechanisms. This is also why we tightly couple the knowledge-acquisition tools to the application ontology that specifies the domain terms used in the problem-solving systems. Although our evaluation is still preliminary, for the application task of providing protocol-based decision support, we show that these goals of reusability and easy maintenance can be achieved. We discuss design decisions and the tradeoffs that have to be made in the development of the system.
Saint-Georges, Catherine; Mahdhaoui, Ammar; Chetouani, Mohamed; Cassel, Raquel S.; Laznik, Marie-Christine; Apicella, Fabio; Muratori, Pietro; Maestro, Sandra; Muratori, Filippo; Cohen, David
2011-01-01
Background To assess whether taking into account interaction synchrony would help to better differentiate autism (AD) from intellectual disability (ID) and typical development (TD) in family home movies of infants aged less than 18 months, we used computational methods. Methodology and Principal Findings First, we analyzed interactive sequences extracted from home movies of children with AD (N = 15), ID (N = 12), or TD (N = 15) through the Infant and Caregiver Behavior Scale (ICBS). Second, discrete behaviors between baby (BB) and Care Giver (CG) co-occurring in less than 3 seconds were selected as single interactive patterns (or dyadic events) for analysis of the two directions of interaction (CG→BB and BB→CG) by group and semester. To do so, we used a Markov assumption, a Generalized Linear Mixed Model, and non negative matrix factorization. Compared to TD children, BBs with AD exhibit a growing deviant development of interactive patterns whereas those with ID rather show an initial delay of development. Parents of AD and ID do not differ very much from parents of TD when responding to their child. However, when initiating interaction, parents use more touching and regulation up behaviors as early as the first semester. Conclusion When studying interactive patterns, deviant autistic behaviors appear before 18 months. Parents seem to feel the lack of interactive initiative and responsiveness of their babies and try to increasingly supply soliciting behaviors. Thus we stress that credence should be given to parents' intuition as they recognize, long before diagnosis, the pathological process through the interactive pattern with their child. PMID:21818320
Interactive overlays: a new method for generating global journal maps from Web-of-Science data
Leydesdorff, L.; Rafols, I.
2012-01-01
Recent advances in methods and techniques enable us to develop interactive overlays to a global map of science based on aggregated citation relations among the 9162 journals contained in the Science Citation Index and Social Science Citation Index 2009. We first discuss the pros and cons of the
Jaspers, Monique W. M.
2009-01-01
OBJECTIVE: Usability evaluation is now widely recognized as critical to the success of interactive health care applications. However, the broad range of usability inspection and testing methods available may make it difficult to decide on a usability assessment plan. To guide novices in the
Ince, Elif; Kirbaslar, Fatma Gulay; Yolcu, Ergun; Aslan, Ayse Esra; Kayacan, Zeynep Cigdem; Alkan Olsson, Johanna; Akbasli, Ayse Ceylan; Aytekin, Mesut; Bauer, Thomas; Charalambis, Dimitris; Gunes, Zeliha Ozsoy; Kandemir, Ceyhan; Sari, Umit; Turkoglu, Suleyman; Yaman, Yavuz; Yolcu, Ozgu
2014-01-01
The purpose of this study is to develop a 3-dimensional interactive multi-user and multi-admin IUVIRLAB featuring active learning methods and techniques for university students and to introduce the Virtual Laboratory of Istanbul University and to show effects of IUVIRLAB on students' attitudes on communication skills and IUVIRLAB. Although there…
Long-range dispersion interactions. III: Method for two homonuclear atoms
International Nuclear Information System (INIS)
Mitroy, J.; Zhang, J.-Y.
2007-01-01
A procedure for systematically evaluating the long-range dispersion interaction between two homonuclear atoms in arbitrary LS coupled states is outlined. The method is then used to generate dispersion coefficients for a number of the low-lying states of the Na and Mg dimers
CrowdAidRepair: A Crowd-Aided Interactive Data Repairing Method
Zhou, Jian; Li, Zhixu; Gu, Binbin; Xie, Qing; Zhu, Jia; Zhang, Xiangliang; Li, Guoliang
2016-01-01
turn to use the power of crowd in data repairing, but the crowd power has its own drawbacks such as high human intervention cost and inevitable low efficiency. In this paper, we propose a crowd-aided interactive data repairing method which takes
Cruzeiro, Vinícius Wilian D.; Roitberg, Adrian; Polfer, Nicolas C.
2016-01-01
In this work we are going to present how an interactive platform can be used as a powerful tool to allow students to better explore a foundational problem in quantum chemistry: the application of the variational method to the dihydrogen molecule using simple Gaussian trial functions. The theoretical approach for the hydrogen atom is quite…
Bondar, Irina Alekseevna; Kulbakova, Renata Ivanovna; Svintorzhitskaja, Irina Andreevna; Pilat, Larisa Pavlovna; Zavrumov, Zaur Aslanovich
2016-01-01
The article explains how to use a project-based method as an effective means of interdisciplinary interaction when teaching a foreign language on the example of The Institute of service, tourism and design (branch) of the North Caucasus Federal University (Pyatigorsk, Stavropol Territory Russia). The article holds the main objectives of the…
WKB: an interactive code for solving differential equations using phase integral methods
International Nuclear Information System (INIS)
White, R.B.
1978-01-01
A small code for the analysis of ordinary differential equations interactively through the use of Phase Integral Methods (WKB) has been written for use on the DEC 10. This note is a descriptive manual for those interested in using the code
Dooly, Melinda; O'Dowd, Robert
2012-01-01
This book provides an accessible introduction to some of the methods and theoretical approaches for investigating foreign language (FL) interaction and exchange in online environments. Research approaches which can be applied to Computer-Mediated Communication (CMC) are outlined, followed by discussion of the way in which tools and techniques for…
Hsiao, Yu-Yu; Kwok, Oi-Man; Lai, Mark H. C.
2018-01-01
Path models with observed composites based on multiple items (e.g., mean or sum score of the items) are commonly used to test interaction effects. Under this practice, researchers generally assume that the observed composites are measured without errors. In this study, we reviewed and evaluated two alternative methods within the structural…
The TEACH Method: An Interactive Approach for Teaching the Needs-Based Theories Of Motivation
Moorer, Cleamon, Jr.
2014-01-01
This paper describes an interactive approach for explaining and teaching the Needs-Based Theories of Motivation. The acronym TEACH stands for Theory, Example, Application, Collaboration, and Having Discussion. This method can help business students to better understand and distinguish the implications of Maslow's Hierarchy of Needs,…
Magnetic Interactions and the Method of Images: A Wealth of Educational Suggestions
Bonanno, A.; Camarca, M.; Sapia, P.
2011-01-01
Under some conditions, the method of images (well known in electrostatics) may be implemented in magnetostatic problems too, giving an excellent example of the usefulness of formal analogies in the description of physical systems. In this paper, we develop a quantitative model for the magnetic interactions underlying the so-called Geomag[TM]…
Validity Argument for Assessing L2 Pragmatics in Interaction Using Mixed Methods
Youn, Soo Jung
2015-01-01
This study investigates the validity of assessing L2 pragmatics in interaction using mixed methods, focusing on the evaluation inference. Open role-plays that are meaningful and relevant to the stakeholders in an English for Academic Purposes context were developed for classroom assessment. For meaningful score interpretations and accurate…
Theoretical studies of molecular interactions
Energy Technology Data Exchange (ETDEWEB)
Lester, W.A. Jr. [Univ. of California, Berkeley (United States)
1993-12-01
This research program is directed at extending fundamental knowledge of atoms and molecules including their electronic structure, mutual interaction, collision dynamics, and interaction with radiation. The approach combines the use of ab initio methods--Hartree-Fock (HF) multiconfiguration HF, configuration interaction, and the recently developed quantum Monte Carlo (MC)--to describe electronic structure, intermolecular interactions, and other properties, with various methods of characterizing inelastic and reaction collision processes, and photodissociation dynamics. Present activity is focused on the development and application of the QMC method, surface catalyzed reactions, and reorientation cross sections.
Applicability of soil-structure interaction analysis methods for earthquake loadings (V)
International Nuclear Information System (INIS)
Chang, S. P.; Ko, H. M.; Kim, J. K.; Yoon, J. Y.; Chin, B. M.; Yang, T. S.; Park, J. Y.; Cho, J. R.; Ryu, H.
1997-07-01
The ultimate goals of this research are to cultivate the capability of accurate 551 analysis and to develop the effective soil-structure interaction analysis method and computer program by comparing analysis results obtained in Lotung/Hualien lS5T project. In this research, the scope of this study is to establish the method of soil-structure interaction analysis using hyperlement and to develop a computer program of 551 analysis, to do parametric study for the comprehension of the characteristics and the applicability of hyper elements and to verify the validity and the applicability of this method(or program) through the analysis of seismic response of Hualien lS5T project. In this study, we verified the validity and the efficiency of the soil-structure interaction analysis method using hyper elements and developed computer programs using hyper elements. Based on the I-dimensional wave propagation theory, we developed a computer program of free-field analysis considering the primary non-lineriry of seismic responses. And using this program, we computed the effective ground earthquake motions of soil regions. The computer programs using hyper elements can treat non-homogeneity of soil regions very easily and perform the analysis quickly by the usage of the analytical solutions in horizontal direction. 50 this method would be very efficient and practical method
Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method
Krishtal, A.; Van Alsenoy, C.; Geerlings, P.
2014-05-01
We present the finalized Buckingham-Hirshfeld method (BHD-DFT) for the evaluation of interaction energies of non-bonded dimers with Density Functional Theory (DFT). In the method, dispersion energies are evaluated from static multipole polarizabilities, obtained on-the-fly from Coupled Perturbed Kohn-Sham calculations and partitioned into diatomic contributions using the iterative Hirshfeld partitioning method. The dispersion energy expression is distributed over four atoms and has therefore a higher delocalized character compared to the standard pairwise expressions. Additionally, full multipolar polarizability tensors are used as opposed to effective polarizabilities, allowing to retain the anisotropic character at no additional computational cost. A density dependent damping function for the BLYP, PBE, BP86, B3LYP, and PBE0 functionals has been implemented, containing two global parameters which were fitted to interaction energies and geometries of a selected number of dimers using a bi-variate RMS fit. The method is benchmarked against the S22 and S66 data sets for equilibrium geometries and the S22x5 and S66x8 data sets for interaction energies around the equilibrium geometry. Best results are achieved using the B3LYP functional with mean average deviation values of 0.30 and 0.24 kcal/mol for the S22 and S66 data sets, respectively. This situates the BHD-DFT method among the best performing dispersion inclusive DFT methods. Effect of counterpoise correction on DFT energies is discussed.
Directory of Open Access Journals (Sweden)
Haixiang Zang
2016-12-01
Full Text Available In this paper, a novel method is proposed and applied to quickly calculate the capacity of energy storage for stand-alone and grid-connected wind energy systems, according to the discrete Fourier transform theory. Based on practical wind resource data and power data, which are derived from the American Wind Energy Technology Center and HOMER software separately, the energy storage capacity of a stand-alone wind energy system is investigated and calculated. Moreover, by applying the practical wind power data from a wind farm in Fujian Province, the energy storage capacity for a grid-connected wind system is discussed in this paper. This method can also be applied to determine the storage capacity of a stand-alone solar energy system with practical photovoltaic power data.
National Ignition Facility Configuration Management Plan
International Nuclear Information System (INIS)
Cabral, S G; Moore, T L
2002-01-01
This Configuration Management Plan (CMP) describes the technical and administrative management process for controlling the National Ignition Facility (NIF) Project configuration. The complexity of the NIF Project (i.e., participation by multiple national laboratories and subcontractors involved in the development, fabrication, installation, and testing of NIF hardware and software, as well as construction and testing of Project facilities) requires implementation of the comprehensive configuration management program defined in this plan. A logical schematic illustrating how the plan functions is provided in Figure 1. A summary of the process is provided in Section 4.0, Configuration Change Control. Detailed procedures that make up the overall process are referenced. This CMP is consistent with guidance for managing a project's configuration provided in Department of Energy (DOE) Order 430.1, Guide PMG 10, ''Project Execution and Engineering Management Planning''. Configuration management is a formal discipline comprised of the following four elements: (1) Identification--defines the functional and physical characteristics of a Project and uniquely identifies the defining requirements. This includes selection of components of the end product(s) subject to control and selection of the documents that define the project and components. (2) Change management--provides a systematic method for managing changes to the project and its physical and functional configuration to ensure that all changes are properly identified, assessed, reviewed, approved, implemented, tested, and documented. (3) Data management--ensures that necessary information on the project and its end product(s) is systematically recorded and disseminated for decision-making and other uses. Identifies, stores and controls, tracks status, retrieves, and distributes documents. (4) Assessments and validation--ensures that the planned configuration requirements match actual physical configurations and
Proposal for Requirement Validation Criteria and Method Based on Actor Interaction
Hattori, Noboru; Yamamoto, Shuichiro; Ajisaka, Tsuneo; Kitani, Tsuyoshi
We propose requirement validation criteria and a method based on the interaction between actors in an information system. We focus on the cyclical transitions of one actor's situation against another and clarify observable stimuli and responses based on these transitions. Both actors' situations can be listed in a state transition table, which describes the observable stimuli or responses they send or receive. Examination of the interaction between both actors in the state transition tables enables us to detect missing or defective observable stimuli or responses. Typically, this method can be applied to the examination of the interaction between a resource managed by the information system and its user. As a case study, we analyzed 332 requirement defect reports of an actual system development project in Japan. We found that there were a certain amount of defects regarding missing or defective stimuli and responses, which can be detected using our proposed method if this method is used in the requirement definition phase. This means that we can reach a more complete requirement definition with our proposed method.
Comparison of traditional and interactive teaching methods in a UK emergency department.
Armstrong, Peter; Elliott, Tim; Ronald, Julie; Paterson, Brodie
2009-12-01
Didactic teaching remains a core component of undergraduate education, but developing computer assisted learning (CAL) packages may provide useful alternatives. We compared the effectiveness of interactive multimedia-based tutorials with traditional, lecture-based models for teaching arterial blood gas interpretation to fourth year medical students. Participants were randomized to complete a tutorial in either lecture or multimedia format containing identical content. Upon completion, students answered five multiple choice questions assessing post-tutorial knowledge, and provided feedback on their allocated learning method. Marks revealed no significant difference between either group. All lecture candidates rated their teaching as good, compared with 89% of the CAL group. All CAL users found multiple choice questions assessment useful, compared with 83% of lecture participants. Both groups highlighted the importance of interaction. CAL complements other teaching methods, but should be seen as an adjunct to, rather than a replacement for, traditional methods, thus offering students a blended learning environment.
International Nuclear Information System (INIS)
Moulin, V.
1986-01-01
The knowledge of cation-humic matter interactions has a great importance in order to have a better understanding of the contribution of these substances to the possible transport of radioactive elements in the geosphere via groundwaters. The method chosen to study the formation of soluble species between lanthanides/actinides ions and humic acids from different origins is a chromatographic technique of gel filtration. This dynamic equilibrium method is based on the separation of the formed complex and the free cation by the porous packing gel. Different elements have been studied by this method: UO 2 2+ , Eu 3+ , Th 4+ and global interaction constants have been calculated. The application to transuranic elements is undertaken. (orig.)
International Nuclear Information System (INIS)
Chuang, Yen-Jun; Zhou, Xichun; Pan, Zhengwei; Turchi, Craig
2009-01-01
Carbohydrate functionalized nanoparticles, i.e., the glyconanoparticles, have wide application ranging from studies of carbohydrate-protein interactions, in vivo cell imaging, biolabeling, etc. Currently reported methods for preparation of glyconanoparticles require multi-step modifications of carbohydrates moieties to conjugate to nanoparticle surface. However, the required synthetic manipulations are difficult and time consuming. We report herewith a simple and versatile method for preparing glyconanoparticles. This method is based on the utilization of clean and convenient microwave irradiation energy for one-step, site-specific conjugation of unmodified carbohydrates onto hydrazide-functionalized Au nanoparticles. A colorimetric assay that utilizes the ensemble of gold glyconanoparticles and Concanavalin A (ConA) was also presented. This feasible assay system was developed to analyze multivalent interactions and to determine the dissociation constant (K d ) for five kind of Au glyconanoparticles with lectin. Surface plasmon changes of the Au glyconanoparticles as a function of lectin-carbohydrate interactions were measured and the dissociation constants were determined based on non-linear curve fitting. The strength of the interaction of carbohydrates with ConA was found to be as follows: maltose > mannose > glucose > lactose > MAN5.
Transport modelling for ergodic configurations
International Nuclear Information System (INIS)
Runov, A.; Kasilov, S.V.; McTaggart, N.; Schneider, R.; Bonnin, X.; Zagorski, R.; Reiter, D.
2004-01-01
The effect of ergodization, either by additional coils like in TEXTOR-dynamic ergodic divertor (DED) or by intrinsic plasma effects like in W7-X, defines the need for transport models that are able to describe the ergodic configuration properly. A prerequisite for this is the concept of local magnetic coordinates allowing a correct discretization with minimized numerical errors. For these coordinates the appropriate full metric tensor has to be known. To study the transport in complex edge geometries (in particular for W7-X) two possible methods are used. First, a finite-difference discretization of the transport equations on a custom-tailored grid in local magnetic coordinates is used. This grid is generated by field-line tracing to guarantee an exact discretization of the dominant parallel transport (thus also minimizing the numerical diffusion problem). The perpendicular fluxes are then interpolated in a plane (a toroidal cut), where the interpolation problem for a quasi-isotropic system has to be solved by a constrained Delaunay triangulation (keeping the structural information for magnetic surfaces if they exist) and discretization. All toroidal terms are discretized by finite differences. Second, a Monte Carlo transport model originally developed for the modelling of the DED configuration of TEXTOR is used. A generalization and extension of this model was necessary to be able to handle W7-X. The model solves the transport equations with Monte Carlo techniques making use of mappings of local magnetic coordinates. The application of this technique to W7-X in a limiter-like configuration is presented. The decreasing dominance of parallel transport with respect to radial transport for electron heat, ion heat and particle transport results in increasingly steep profiles for the respective quantities within the islands. (author)
Magnetic interactions and the method of images: a wealth of educational suggestions
International Nuclear Information System (INIS)
Bonanno, A; Camarca, M; Sapia, P
2011-01-01
Under some conditions, the method of images (well known in electrostatics) may be implemented in magnetostatic problems too, giving an excellent example of the usefulness of formal analogies in the description of physical systems. In this paper, we develop a quantitative model for the magnetic interactions underlying the so-called Geomag(TM) paradox and describe a quantitative experimental investigation to validate the model. The validity ranges of some approximations involved in this problem are quantitatively discussed and the advantages of a dimensionless formulation of the interaction are pointed out. This work offers many educational suggestions suitable for university students.